Publications

Martí Gimferrer, Ángel Martín Pendás (2026). On the impact of nuclear quantum effects on quantum chemical topology. The Journal of Chemical Physics.

Source Document DOI

Ángel Martín Pendás, Evelio Francisco Miguélez, Aldo J. Mortera-Carbonell, Jesús Jara-Cortés, Jesús Hernández-Trujillo (2026). Local spin of atoms in molecules: relation to electron localization and delocalization. Structural Chemistry.

Source Document DOI

A. J. Mortera‐Carbonell, J. Hernández‐Trujillo, E. Francisco, A. Martín Pendás (2026). Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory. Journal of Computational Chemistry.

Source Document DOI

Natalia Díaz, Roberto López, Ángel Martín Pendás, Dimas Suárez (2026). Assessment of Energy Effects Determining cis-trans Proline Isomerization in Dipeptides. ACS Physical Chemistry Au.

Source Document DOI

Ángel Martín Pendás, Julia Contreras-García (2025). Using topology for understanding your computational results. Pure and Applied Chemistry.

Source Document DOI

Karin S. Thalmann, Kalith M. Ismail, R. K. Kathir, Diogo J. L. Rodrigues, Michael Thoss, Ángel Martín Pendás, Pedro B. Coto (2025). Role of the Radical Character in Singlet Fission: An Ab Initio and Quantum Chemical Topology Analysis. The Journal of Physical Chemistry A.

Source Document DOI

Ana Díaz-Fernández, Carmen S. Ciudad, Natalia Díaz, Dimas Suárez, Noemí De-Los-Santos-Álvarez, M. Jesús Lobo-Castañón (2025). Refinement and Truncation of DNA Aptamers Based on Molecular Dynamics Simulations: Computational Protocol and Experimental Validation. Journal of Chemical Information and Modeling.

Source Document DOI

Ismael Vargas-Rodríguez, Juvencio Robles, Tomás Rocha-Rinza, Adán Bazán-Jiménez, Itzel Mercado-Sánchez, Rogelio Chávez-Rocha, Evelio Francisco Miguelez, Ángel Martín Pendás, Marco A. García-Revilla (2025). Real Space Partitioning of the First Hyperpolarizability. The Journal of Physical Chemistry A.

Source Document DOI

Daniel Barrena-Espés, Ángel Martín Pendás, Sebastian Riedel, Alberto Pérez-Bitrián, Julen Munárriz (2025). Pentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Group. Inorganic Chemistry.

Source Document DOI

Marcos López-Aguilar, Nicolás Ríos-Lombardía, Miguel Gallegos, Daniel Barrena-Espés, Joaquín García-Álvarez, Carmen Concellón, Vicente Del Amo (2025). Organocatalytic CS2 insertion into epoxides in neat conditions: a straightforward approach for the efficient synthesis of Di- and tri-thiocarbonates. Chemical Communications.

Source Document DOI

Daniel Barrena-Espés, Victor Polo, Jorge Echeverría, Ángel Martín Pendás, Julen Munárriz (2025). Metal–Ligand Cooperation in N–H Activation: Bridging Electron-Pushing Formalism and Energy Descriptors. Inorganic Chemistry.

Source Document DOI

Inés Sánchez-Movellán, Toraya Fernández-Ruiz, Richard Dronskowski, Ángel Martín Pendás, Pablo García-Fernández, Miguel Moreno, José Antonio Aramburu (2025). Magnetic Superexchange and Mott Insulator Mechanisms in Cubic Perovskites: From First-Principles to Canonical Models. Inorganic Chemistry.

Source Document DOI

María Menéndez-Herrero, Evelio Francisco Miguélez, Ángel Martín Pendás (2025). Linnett is Back: Chemical Bonding through the Lens of Born Maxima. Journal of Chemical Theory and Computation.

Source Document DOI

Antonio Bonesana-Espinoza, José Manuel Guevara-Vela, Evelio Francisco Miguélez, Tomás Rocha-Rinza, Ángel Martín Pendás (2025). Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds. Molecules.

Source Document DOI

Susana García-Abellán, Andrea Pérez-García, Daniel Barrena-Espés, Miguel A. Casado, Julen Munarriz, Vincenzo Passarelli, Manuel Iglesias (2025). Hemilability Modulation via Phosphane-Triazole Ligand Design: Impact on Catalytic Formic Acid Dehydrogenation. Inorganic Chemistry.

Source Document DOI

Evelio Francisco Miguélez, Ángel Martín Pendás, Dimas Suárez (2025). Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potential. Journal of Computational Chemistry.

Source Document DOI

F.J. Pereira, N. Díaz, R. López, D. Suárez, A.M. Juárez, A.J. Aller (2025). Enhancing the resonance light scattering of DNA by Be2+ ions and in combination with other metals. Inorganic Chemistry Communications.

Source Document DOI

Jesús Iván Salazar-Barrientos, José Manuel Guevara-Vela, Marco A. García-Revilla, Evelio Francisco Miguélez, Miguel Gallegos, Tomás Rocha-Rinza, Ángel Martín Pendás (2025). Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine. Molecules.

Source Document DOI

Magdolna Casian, Oana Hosu-Stancioiu, Ioana Manea, Dimas Suárez, Natalia Díaz, María Jesús Lobo Castañón, Noemí De-Los-Santos-Álvarez, Cecilia Cristea (2025). Disposable electrochemical aptasensor for rapid and selective vancomycin detection in clinical samples: Bridging affinity selection, computational modeling and clinical validation. Analytica Chimica Acta.

Source Document DOI

Ángel Martín Pendás, Diogo J. L. Rodriges, Evelio Francisco Miguélez (2025). Can we talk about ionic bonds in molecules? Yes, just as we do for covalent bonds. Physical Chemistry Chemical Physics.

Source Document DOI

Daniel Barrena-Espés, Fernando Jiménez-Grávalos, Julen Munárriz, Ángel Martín Pendás (2025). A Survey of Contemporary Applications of Quantum Chemical Topology. Structure and Bonding.

Source Document DOI

Ana Luque‐Gómez, Daniel Barrena‐Espés, Pilar García‐Orduña, Andrea Pérez‐García, Miguel A. Casado, Julen Munarriz, Manuel Iglesias (2025). A Homobimetallic Frustrated Lewis Pair Cobalt Catalyst for the Methanolysis of Hydrosilanes. Angewandte Chemie.

Source Document DOI

Nuno A. G. Bandeira, Ángel Martín Pendás, Cina Foroutan-Nejad (2024). Reply to: An approach to the resolution of the dispute on collective atomic interactions. Nature Communications.

Source Document DOI

Miguel Gallegos, Vicente Del Amo, José Manuel Guevara-Vela, Guillermo Moreno-Alcántar, Ángel Martín Pendás (2024). Radical revelations: the pnictogen effect in linear acetylenes. Physical Chemistry Chemical Physics.

Source Document DOI

Roberto López, Dimas Suárez (2024). Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum‐chemical calculations. Journal of Computational Chemistry.

Source Document DOI

María Menéndez-Herrero, Evelio Francisco Miguélez, Angel Martín Pendás (2024). Linnett is back: understanding chemical bonds through the lens of Born maxima.

Source Document DOI

Daniel Barrena-Espés, Julen Munárriz, Ángel Martín Pendás (2024). How electrons still guard the space: Electron number distribution functions based on QTAIM∩ELF intersections. The Journal of Chemical Physics.

Source Document DOI

Miguel Gallegos, Valentin Vassilev-Galindo, Igor Poltavsky, Ángel Martín Pendás, Alexandre Tkatchenko (2024). Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors. Nature Communications.

Source Document DOI

J. Iván Salazar-Barrientos, José Manuel Guevara-Vela, Marco A. García-Revilla, Evelio Francisco Miguélez, Miguel Gallegos, Tomás Rocha-Rinza, Ángel Martín Pendás (2024). Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine.

Source Document DOI

Miguel Gallegos, José Manuel Guevara‐Vela, Aurora Costales Castro, Tomás Rocha‐Rinza, Ángel Martín Pendás (2024). Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?. ChemPhysChem.

Source Document DOI

Alessandro Genoni, Ángel Martín Pendás (2024). Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculations. The Journal of Chemical Physics.

Source Document DOI

Raoni A. De Souza, Natalia Díaz, Luis G. Fuentes, Adriano Pimenta, Ronaldo A. P. Nagem, Carlos Chávez-Olórtegui, Francisco S. Schneider, Franck Molina, Eladio F. Sanchez, Dimas Suárez, Rafaela S. Ferreira (2024). Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions. ACS Omega.

Source Document DOI

Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L. A. Popelier, Ángel Martín Pendás (2024). An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of Chemical Information and Modeling.

Source Document DOI

Aldo J. Mortera-Carbonell, Evelio Francisco Miguélez, Ángel Martín Pendás, Jesús Hernández-Trujillo (2024). A Dynamical Density Field That Shows the Localizability of Electrons: The Exchange-Correlation Ehrenfest Force. Journal of Chemical Theory and Computation.

Source Document DOI

José Manuel Guevara-Vela, Arturo Sauza-De La Vega, Miguel Gallegos, Ángel Martín Pendás, Tomas Rocha-Rinza (2023). Wave function analyses of scandium-doped aluminium clusters, AlnSc (n = 1–24), and their CO2 fixation abilities. Physical Chemistry Chemical Physics.

Source Document DOI

Aldo J. Mortera-Carbonell, Evelio Francisco Miguélez, Ángel Martín Pendás, Jesús Hernández-Trujillo (2023). The Ehrenfest force field: A perspective based on electron density functions. The Journal of Chemical Physics.

Source Document DOI

Vojtech Šadek, Shahin Sowlati-Hashjin, SeyedAbdolreza Sadjadi, Mikko Karttunen, Angel Martín Pendás, Cina Foroutan-Nejad (2023). Reply to: On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds. Nature Communications.

Source Document DOI

Daniel Barrena-Espés, Sergio Boneta, Victor Polo, Julen Munárriz (2023). Exploring the Potential Energy Surface of Pt6 Sub-Nano Clusters Deposited over Graphene. International Journal of Molecular Sciences.

Source Document DOI

Miguel Gallegos, Ángel Martín Pendás (2023). Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges. Journal of Chemical Information and Modeling.

Source Document DOI

Diogo J.L. Rodrigues, Inês B.O.M. Pina, Luís M.N.B.F. Santos, Carlos F.R.A.C. Lima (2023). Decomposition of solid C60–indene adducts by retro Diels Alder reaction – A kinetic and thermodynamic study. Diamond and Related Materials.

Source Document DOI

Susana García-Abellán, Daniel Barrena-Espés, Julen Munarriz, Vincenzo Passarelli, Manuel Iglesias (2023). Cobalt-catalysed nucleophilic fluorination in organic carbonates. Dalton Transactions.

Source Document DOI

Andrea Echeverri, Miguel Gallegos, Tatiana Gómez, Ángel Martín Pendás, Carlos Cárdenas (2023). Calculation of the ELF in the excited state with single-determinant methods. The Journal of Chemical Physics.

Source Document DOI

Ángel Martín Pendás, Evelio Francisco Miguélez, Dimas Suárez, Aurora Costales Castro, Natalia Díaz, Julen Munárriz, Tomás Rocha-Rinza, José Manuel Guevara-Vela (2023). Atoms in molecules in real space: a fertile field for chemical bonding. Physical Chemistry Chemical Physics.

Source Document DOI

Natalia Díaz, Dimas Suárez (2022). Toward Reliable and Insightful Entropy Calculations on Flexible Molecules. Journal of Chemical Theory and Computation.

Source Document DOI

Diogo J. L. Rodrigues, Luís M. N. B. F. Santos, André Melo, Carlos F. R. A. C. Lima (2022). Theoretical Study on the Diels–Alder Reaction of Fullerenes: Analysis of Isomerism, Aromaticity, and Solvation. Organics.

Source Document DOI

Ángel Martín Pendás, Evelio Francisco Miguélez (2022). The role of references and the elusive nature of the chemical bond. Nature Communications.

Source Document DOI

José Manuel Guevara-Vela, Kristopher Hess, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo, Guillermo Moreno-Alcántar (2022). Stronger-together: the cooperativity of aurophilic interactions. Chemical Communications.

Source Document DOI

R. López, F.J. Pereira, D. Suárez, A.J. Aller (2022). Speciation of organoarsenicals in aqueous solutions by Raman spectrometry and quantum chemical calculations. Microchemical Journal.

Source Document DOI

A. Martín Pendás, E. Francisco (2022). Questioning the orbital picture of magnetic spin coupling: a real space alternative. Physical Chemistry Chemical Physics.

Source Document DOI

Roberto López, Natalia Díaz, Evelio Francisco Miguélez, Angel Martín Pendás, Dimas Suárez (2022). QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach. Journal of Chemical Information and Modeling.

Source Document DOI

F.J. Pereira, R. López, D. Suárez, A.J. Aller (2022). pH-dependent structural changes of arsenic oxoacids in solution and solid phase: Raman spectrometry and computational studies. Microchemical Journal.

Source Document DOI

Hugo Salazar-Lozas, José Manuel Guevara-Vela, Ángel Martín Pendás, Evelio Francisco Miguélez, Tomás Rocha-Rinza (2022). Partition of the electronic energy of the PM7 method via the interacting quantum atoms approach. Physical Chemistry Chemical Physics.

Source Document DOI

Evelio Francisco Miguélez, Aurora Costales Castro, Ángel Martín Pendás (2022). Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules. Advances in Quantum Chemical Topology Beyond QTAIM.

Source Document DOI

Miguel Gallegos, José Manuel Guevara-Vela, Ángel Martín Pendás (2022). NNAIMQ: A neural network model for predicting QTAIM charges. The Journal of Chemical Physics.

Source Document DOI

A. Gallo-Bueno, M. Kohout, E. Francisco, Á. Martín Pendás (2022). Localization and Delocalization in Solids from Electron Distribution Functions. Journal of Chemical Theory and Computation.

Source Document DOI

Diogo José Lopes Rodrigues (2022). Kinetics and Thermodynamics of the Diels-Alder Addition to Fullerenes.

Miguel Gallegos, Aurora Costales Castro, Ángel Martín Pendás (2022). Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?. The Journal of Physical Chemistry A.

Source Document DOI

Diogo José Lopes Rodrigues (2022). Cover and Cover Story - Organics, Volume 3, Issue 4 (December 2022). Organics.

Shahin Sowlati-Hashjin, Vojtěch Šadek, SeyedAbdolreza Sadjadi, Mikko Karttunen, Angel Martín Pendás, Cina Foroutan-Nejad (2022). Collective interactions among organometallics are exotic bonds hidden on lab shelves. Nature Communications.

Source Document DOI

María Menéndez-Herrero, Julen Munárriz, Evelio Francisco Miguélez, Ángel Martín Pendás (2022). Atomic shell structure from Born probabilities: Comparison to other shell descriptors and persistence in molecules. The Journal of Chemical Physics.

Source Document DOI

Dimas Suárez, Natalia Díaz (2022). Amphiphilic cyclodextrins: Dimerization and diazepam binding explored by molecular dynamics simulations. Journal of Molecular Liquids.

Source Document DOI

Miguel Gallegos, Aurora Costales Castro, Ángel Martín Pendás (2022). A real space picture of the role of steric effects in SN2 reactions. Journal of Computational Chemistry.

Source Document DOI

Miguel Gallegos, Daniel Barrena-Espés, José Manuel Guevara-Vela, Tomás Rocha-Rinza, Ángel Martín Pendás (2022). A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives. Molecules.

Source Document DOI

Angel Martín Pendás, Francisco Muñoz, Carlos Cardenas, Julia Contreras-García (2021). Understanding Topological Insulators in Real Space. Molecules.

Source Document DOI

Natalia Díaz, Dimas Suárez (2021). Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A. Journal of Chemical Information and Modeling.

Source Document DOI

Alberto Fernández-Alarcón, José Manuel Guevara-Vela, José Luis Casals-Sainz, Evelio Francisco Miguélez, Aurora Costales Castro, Ángel Martín Pendás, Tomás Rocha-Rinza (2021). The nature of the intermolecular interaction in (H2X)2 (X = O, S, Se). Physical Chemistry Chemical Physics.

Source Document DOI

Ángel Martín Pendás, Evelio Francisco Miguélez (2021). Questioning the orbital picture of magnetic spin coupling: a real space alternative.

Source Document DOI

José Manuel Guevara-Vela, Miguel Gallegos, Mónica A. Valentín-Rodríguez, Aurora Costales Castro, Tomás Rocha-Rinza, Ángel Martín Pendás (2021). On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds. Molecules.

Source Document DOI

F.J. Pereira, R. López, A. Rodríguez-Cordero, L.C. Robles, D. Suárez, A.J. Aller (2021). New models involving quantum chemical parameters for assessing the chromatographic retention process. Microchemical Journal.

Source Document DOI

A. Martín Pendás, E. Francisco (2021). Local spin and open quantum systems: clarifying misconceptions, unifying approaches. Physical Chemistry Chemical Physics.

Source Document DOI

Evelio Francisco Miguélez, Aurora Costales Castro, María Menéndez-Herrero, Ángel Martín Pendás (2021). Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning. The Journal of Physical Chemistry A.

Source Document DOI

Daniel Menéndez Crespo, Frank Richard Wagner, Evelio Francisco Miguélez, Ángel Martín Pendás, Yuri Grin, Miroslav Kohout (2021). Interacting Quantum Atoms Method for Crystalline Solids. The Journal of Physical Chemistry A.

Source Document DOI

Natalia Díaz, Dimas Suárez (2021). Influence of charge configuration on substrate binding to SARS-CoV-2 main protease. Chemical Communications.

Source Document DOI

Jesús Jara-Cortés, Edith Leal-Sánchez, Evelio Francisco Miguélez, José A. Pérez-Pimienta, Ángel Martín Pendás, Jesús Hernández-Trujillo (2021). Implementation of the interacting quantum atom energy decomposition using the CASPT2 method. Physical Chemistry Chemical Physics.

Source Document DOI

Julen Munárriz, Miguel Gallegos, Julia Contreras-García, Ángel Martín Pendás (2021). Energetics of Electron Pairs in Electrophilic Aromatic Substitutions. Molecules.

Source Document DOI

Miguel Gallegos, Aurora Costales Castro, Ángel Martín Pendás (2021). Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**. ChemPhysChem.

Source Document DOI

Fernando Jiménez‐Grávalos, Miguel Gallegos, Ángel Martín Pendás, Alexander S. Novikov (2021). Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach. Journal of Computational Chemistry.

Source Document DOI

Fernando Jiménez-Grávalos, Dimas Suárez (2021). A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy. Journal of Chemical Theory and Computation.

Source Document DOI

Dimas Suárez, Natalia Díaz (2020). SARS-CoV-2 Main Protease: A Molecular Dynamics Study. Journal of Chemical Information and Modeling.

Source Document DOI

Dimas Suárez, Natalia Díaz (2020). SARS-CoV-2 Main Protease: A Molecular Dynamic Study.

Source Document DOI

Alberto Fernández‐Alarcón, José Manuel Guevara‐Vela, José Luis Casals‐Sainz, Aurora Costales Castro, Evelio Francisco Miguélez, Ángel Martín Pendás, Tomás Rocha-Rinza (2020). Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer. Chemistry – A European Journal.

Source Document DOI

Angel Martín Pendás, Evelio Francisco Miguélez (2020). Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approaches.

Source Document DOI

Pablo Carpio‐Martínez, José E. Barquera‐Lozada, Angel Martín Pendás, Fernando Cortés‐Guzmán (2020). Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions. ChemPhysChem.

Source Document DOI

José Manuel Guevara-Vela, Evelio Francisco Miguélez, Tomás Rocha-Rinza, Ángel Martín Pendás (2020). Interacting Quantum Atoms—A Review. Molecules.

Source Document DOI

Guillaume Acke, Stijn De Baerdemacker, Ángel Martín Pendás, Patrick Bultinck (2020). Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators. WIREs Computational Molecular Science.

Source Document DOI

Alberto Fernández‐Alarcón, José Manuel Guevara‐Vela, José Luis Casals‐Sainz, Aurora Costales Castro, Evelio Francisco Miguélez, Ángel Martín Pendás, Tomás Rocha-Rinza (2020). Front Cover: Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer (Chem. Eur. J. 71/2020). Chemistry – A European Journal.

Source Document DOI

Pablo Carpio‐Martínez, José E. Barquera‐Lozada, Angel Martín Pendás, Fernando Cortés‐Guzmán (2020). Front Cover: Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions (ChemPhysChem 3/2020). ChemPhysChem.

Source Document DOI

J. Luis Casals-Sainz, E. Francisco, A. Martín Pendás (2020). Electronegativity equalization: taming an old problem with new tools. Physical Chemistry Chemical Physics.

Source Document DOI

José Luis Casals‐Sainz, José Manuel Guevara‐Vela, Evelio Francisco Miguélez, Tomás Rocha‐Rinza, Ángel Martín Pendás (2020). Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy. Journal of Computational Chemistry.

Source Document DOI

Guillermo Moreno-Alcántar, Luis Turcio-García, José M. Guevara-Vela, Eduardo Romero-Montalvo, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo, Hugo Torrens (2020). Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination. Inorganic Chemistry.

Source Document DOI

José Luis Casals-Sainz, A. Fernández-Alarcón, Evelio Francisco Miguélez, Aurora Costales Castro, Ángel Martín Pendás (2020). Bond Order Densities in Real Space. The Journal of Physical Chemistry A.

Source Document DOI

Ana Díaz-Fernández, Rebeca Miranda-Castro, Natalia Díaz, Dimas Suárez, Noemí De-Los-Santos-Álvarez, M. Jesús Lobo-Castañón (2020). Aptamers targeting protein-specific glycosylation in tumor biomarkers: general selection, characterization and structural modeling. Chemical Science.

Source Document DOI

Roberto López, Natalia Díaz, Dimas Suárez (2020). Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decomposition. ChemPhysChem.

Source Document DOI

José Luis Casals-Sainz, Aurora Costales Castro, Evelio Francisco Miguélez, Ángel Martín Pendás (2019). Tetrel Interactions from an Interacting Quantum Atoms Perspective. Molecules.

Source Document DOI

A. Martín Pendás, E. Francisco (2019). Reply to the ‘Comment on “Decoding real space bonding descriptors in valence bond language”’ by S. Shaik, P. Hiberty and D. Danovich, Phys. Chem. Chem. Phys., 2019, 21, DOI: 10.1039/C8CP07225F. Physical Chemistry Chemical Physics.

Source Document DOI

A. Martín Pendás, E. Francisco (2019). Quantum Chemical Topology as a Theory of Open Quantum Systems. Journal of Chemical Theory and Computation.

Source Document DOI

Alberto Fernández-Alarcón, José Luis Casals-Sainz, José Manuel Guevara-Vela, Aurora Costales Castro, Evelio Francisco Miguélez, Ángel Martín Pendás, Tomás Rocha-Rinza (2019). Partition of electronic excitation energies: the IQA/EOM-CCSD method. Physical Chemistry Chemical Physics.

Source Document DOI

Miguel Gallegos, Sara Gil-Guerrero, A. Fernández-Alarcón, Diego Bouzas-Ramos, Judith Martín, Carmen Concellón, Vicente Del Amo, J. M. Costa, R. Mendoza-Meroño, S. García-Granda, Ángel Martín Pendás, Aurora Costales Castro (2019). On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids. Theoretical Chemistry Accounts.

Source Document DOI

Angel Martin Pendás, Jose Luis Casals‐Sainz, Evelio Francisco Miguélez (2019). On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds. Chemistry – A European Journal.

Source Document DOI

Carmen Concellón, Judith Martín, Miguel Gallegos, Noé Fanjul-Mosteirín, Aurora Costales Castro, Ángel Martín Pendás, Vicente Del Amo (2019). Mimicking Enzymes: Asymmetric Induction inside a Carbamate-Based Steroidal Cleft. Organic Letters.

Source Document DOI

Natalia Díaz, Fernando Jiménez-Grávalos, Dimas Suárez, Evelio Francisco Miguélez, Ángel Martín Pendás (2019). Fluorine conformational effects characterized by energy decomposition analysis. Physical Chemistry Chemical Physics.

Source Document DOI

José Luis Casals‐Sainz, Jesús Jara‐Cortés, Jesús Hernández‐Trujillo, José Manuel Guevara‐Vela, Evelio Francisco Miguélez, Ángel Martín Pendás (2019). Exotic Bonding Regimes Uncovered in Excited States. Chemistry – A European Journal.

Source Document DOI

J. Luis Casals-Sainz, F. Jiménez-Grávalos, E. Francisco, A. Martín Pendás (2019). Electron-pair bonding in real space. Is the charge-shift family supported?. Chemical Communications.

Source Document DOI

José Luis Casals-Sainz, Jesús Jara-Cortés, Jesús Hernández-Trujillo, José Manuel Guevara-Vela, Evelio Francisco Miguélez, Angel Martín Pendás (2019). Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space.

Source Document DOI

Sara Gil-Guerrero, Ángeles Peña-Gallego, Nicolás Ramos-Berdullas, Ángel Martín Pendás, Marcos Mandado (2019). Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation. Nano Letters.

Source Document DOI

Sara Gil-Guerrero, Nicolás Ramos-Berdullas, Ángel Martín Pendás, Evelio Francisco Miguélez, Marcos Mandado (2019). Anti-ohmic single molecule electron transport: is it feasible?. Nanoscale Advances.

Source Document DOI

Dimas Suárez, Natalia Díaz (2019). Affinity Calculations of Cyclodextrin Host–Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods. Journal of Chemical Information and Modeling.

Source Document DOI

Julen Munárriz, Rubén Laplaza, A. Martín Pendás, Julia Contreras-García (2019). A first step towards quantum energy potentials of electron pairs. Physical Chemistry Chemical Physics.

Source Document DOI

Angel Martín Pendás, Julia Contreras-García, Fernanda Pinilla, José D. Mella, Carlos Cardenas, Francisco Muñoz (2019). A chemical theory of topological insulators. Chemical Communications.

Source Document DOI

Guillermo Moreno‐Alcántar, Hugo Hernández‐Toledo, José Manuel Guevara‐Vela, Tomás Rocha‐Rinza, Ángel Martín Pendás, Marcos Flores‐Álamo, Hugo Torrens (2018). Stability and trans Influence in Fluorinated Gold(I) Coordination Compounds. European Journal of Inorganic Chemistry.

Source Document DOI

Carlos Outeiral, Mark A. Vincent, Ángel Martín Pendás, Paul L. A. Popelier (2018). Revitalizing the concept of bond order through delocalization measures in real space. Chemical Science.

Source Document DOI

Daniel Menéndez‐Crespo, Aurora Costales Castro, Evelio Francisco Miguélez, Ángel Martín Pendás (2018). Real‐Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength. Chemistry – A European Journal.

Source Document DOI

A. Martín Pendás, E. Francisco (2018). Real space bond orders are energetic descriptors. Physical Chemistry Chemical Physics.

Source Document DOI

Angel Martín Pendás, Evelio Francisco Miguélez (2018). Quantum Chemical Topology as a Theory of Open Quantum Systems.

Source Document DOI

A. Otero-De-La-Roza, Ángel Martín Pendás, Erin R. Johnson (2018). Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions. Journal of Chemical Theory and Computation.

Source Document DOI

Fernando Jiménez‐Grávalos, Natalia Díaz, Evelio Francisco Miguélez, Ángel Martín‐Pendás, Dimas Suárez (2018). Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions. ChemPhysChem.

Source Document DOI

José Manuel Guevara‐Vela, David Ochoa‐Resendiz, Aurora Costales Castro, Ramón Hernández‐Lamoneda, Ángel Martín Pendás (2018). Halogen Bonds in Clathrate Cages: A Real Space Perspective. ChemPhysChem.

Source Document DOI

A. Martín Pendás, E. Francisco (2018). From quantum fragments to Lewis structures: electron counting in position space. Physical Chemistry Chemical Physics.

Source Document DOI

A. Martín Pendás, E. Francisco (2018). Decoding real space bonding descriptors in valence bond language. Physical Chemistry Chemical Physics.

Source Document DOI

Diego M. Andrada, José Luis Casals‐Sainz, Ángel Martín Pendás, Gernot Frenking (2018). Dative and Electron‐Sharing Bonding in C2F4. Chemistry – A European Journal.

Source Document DOI

José Luis Casals-Sainz, Fernando Jiménez-Grávalos, Aurora Costales Castro, Evelio Francisco Miguélez, Ángel Martín Pendás (2018). Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools. The Journal of Physical Chemistry A.

Source Document DOI

Dimas Suárez, Natalia Díaz, Evelio Francisco Miguélez, Angel Martín Pendás (2018). Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-HB Datasets for Noncovalent Interactions.. Chemphyschem : a European journal of chemical physics and physical chemistry.

Source Document DOI

Guillermo Moreno-Alcántar, Kristopher Hess, José Manuel Guevara-Vela, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo, Hugo Torrens (2017). π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i). Dalton Transactions.

Source Document DOI

José Luis Casalz‐Sainz, José Manuel Guevara‐Vela, Evelio Francisco Miguélez, Tomás Rocha‐Rinza, Ángel Martín Pendás (2017). Where Does Electron Correlation Lie? Some Answers from a Real Space Partition. ChemPhysChem.

Source Document DOI

Eduardo Romero-Montalvo, José Manuel Guevara-Vela, Wilmer Esteban Vallejo Narváez, Aurora Costales Castro, Ángel Martín Pendás, Marcos Hernández-Rodríguez, Tomás Rocha-Rinza (2017). The bifunctional catalytic role of water clusters in the formation of acid rain. Chemical Communications.

Source Document DOI

Guillermo Moreno-Alcántar, José Manuel Guevara-Vela, Rafael Delgadillo-Ruíz, Tomás Rocha-Rinza, Ángel Martín Pendás, Marcos Flores-Álamo, Hugo Torrens (2017). Structural effects of trifluoromethylation and fluorination in gold(i) BIPHEP fluorothiolates. New Journal of Chemistry.

Source Document DOI

José Manuel Guevara-Vela, Tomás Rocha-Rinza, Ángel Martín Pendás (2017). Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density. Theoretical Chemistry Accounts.

Source Document DOI

Natalia Díaz, Dimas Suárez (2017). Molecular dynamics studies of matrix metalloproteases. Methods in Molecular Biology.

Source Document DOI

Dimas Suárez, Natalia Díaz (2017). Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes. Journal of Chemical Information and Modeling.

Source Document DOI

José Manuel Guevara‐Vela, Eduardo Romero‐Montalvo, Alejandra Del Río‐Lima, Ángel Martín Pendás, Marcos Hernández‐Rodríguez, Tomás Rocha Rinza (2017). Hydrogen-Bond Weakening through π Systems: Resonance-Impaired Hydrogen Bonds (RIHB). Chemistry - A European Journal.

Source Document DOI

E. Francisco, A. Martín Pendás (2017). Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques. Non-Covalent Interactions in Quantum Chemistry and Physics.

Source Document DOI

Alexey I. Baranov, Ángel Martín Pendás (2017). Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations. Theoretical Chemistry Accounts.

Source Document DOI

José Luis Casalz‐Sainz, José Manuel Guevara‐Vela, Evelio Francisco Miguélez, Tomás Rocha‐Rinza, Ángel Martín Pendás (2017). Cover Feature: Where Does Electron Correlation Lie? Some Answers from a Real Space Partition (ChemPhysChem 24/2017). ChemPhysChem.

Source Document DOI

Eduardo Romero-Montalvo, José Manuel Guevara-Vela, Aurora Costales Castro, Ángel Martín Pendás, Tomás Rocha-Rinza (2017). Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde. Phys. Chem. Chem. Phys..

Source Document DOI

Dimas Suárez, Natalia Díaz (2017). Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex. Physical Chemistry Chemical Physics.

Source Document DOI

Jesús Jara‐Cortés, José Manuel Guevara‐Vela, Ángel Martín Pendás, Jesús Hernández‐Trujillo (2017). Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective. Journal of Computational Chemistry.

Source Document DOI

Ángel Martín Pendás, José Manuel Guevara-Vela, Daniel Menéndez Crespo, Aurora Costales Castro, Evelio Francisco Miguélez (2017). An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.. Physical chemistry chemical physics : PCCP.

Source Document DOI

Evelio Francisco Miguélez, Daniel Menéndez Crespo, Aurora Costales Castro, Ángel Martín Pendás (2017). A multipolar approach to the interatomic covalent interaction energy. Journal of Computational Chemistry.

Source Document DOI

Raoni Almeida De Souza, Natalia Díaz, Ronaldo Alves Pinto Nagem, Rafaela Salgado Ferreira, Dimas Suárez (2016). Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulations. Journal of Computer-Aided Molecular Design.

Source Document DOI

José Manuel Guevara-Vela, Eduardo Romero-Montalvo, Aurora Costales Castro, Ángel Martín Pendás, Tomás Rocha-Rinza (2016). The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective. Phys. Chem. Chem. Phys..

Source Document DOI

Natalia Díaz, Dimas Suárez (2016). Role of the Protonation State on the Structure and Dynamics of Albumin. Journal of Chemical Theory and Computation.

Source Document DOI

E. Francisco, J. L. Casals-Sainz, Tomás Rocha-Rinza, A. Martín Pendás (2016). Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach. Theoretical Chemistry Accounts.

Source Document DOI

José Manuel Guevara-Vela, Eduardo Romero-Montalvo, Víctor Arturo Mora Gómez, Rodrigo Chávez-Calvillo, Marco García-Revilla, Evelio Francisco Miguélez, Ángel Martín Pendás, Tomás Rocha-Rinza (2016). Hydrogen bond cooperativity and anticooperativity within the water hexamer.. Physical chemistry chemical physics : PCCP.

Source Document DOI

David Ferro‐Costas, Evelio Francisco Miguélez, Ángel Martín Pendás, Ricardo A. Mosquera (2016). How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects.. Chemphyschem : a European journal of chemical physics and physical chemistry.

Source Document DOI

Peter Maxwell, Ángel Martín Pendás, Paul L. A. Popelier (2016). Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT). Phys. Chem. Chem. Phys..

Source Document DOI

A. Martín Pendás, E. Francisco, A. Gallo-Bueno, J. M. Guevara Vela, A. Costales (2016). Emergent Scalar and Vector Fields in Quantum Chemical Topology. Applications of Topological Methods in Molecular Chemistry.

Source Document DOI

Fernando José Holguín‐Gallego, Rodrigo Chávez‐Calvillo, Marco García‐Revilla, Evelio Francisco Miguélez, Ángel Martín Pendás, Tomás Rocha‐Rinza (2016). Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities. Journal of Computational Chemistry.

Source Document DOI

A. Gallo-Bueno, E. Francisco, A. Martín Pendás (2016). Decay rate of real space delocalization measures: a comparison between analytical and test systems. Physical Chemistry Chemical Physics.

Source Document DOI

A. Gallo-Bueno, M. Kohout, A. Martı́n Pendás (2016). Decay Rate of Correlated Real-Space Delocalization Measures: Insights into Chemical Bonding and Mott Transitions from Hydrogen Chains. Journal of Chemical Theory and Computation.

Source Document DOI

Ekaterina Bartashevich, Elena Troitskaya, Ángel Martín Pendás, Vladimir Tsirelson (2015). Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compounds. Computational and Theoretical Chemistry.

Source Document DOI

Fernando Cortés-Guzmán, Gabriel Cuevas, Ángel Martín Pendás, Jesús Hernández-Trujillo (2015). The Rotational Barrier of Ethane and Some of its Hexasubstituted Derivatives in Terms of the Forces acting on the Electron Distribution. Phys. Chem. Chem. Phys..

Source Document DOI

David Ferro-Costas, Evelio Francisco Miguélez, Ángel Martín Pendás, Ricardo A. Mosquera (2015). Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holes.. Physical chemistry chemical physics : PCCP.

Source Document DOI

Ángel Martín Pendás, Julia Contreras-García (2015). Preface to the Special Issue on “Understanding structure and reactivity from topology and beyond”. Computational and Theoretical Chemistry.

Source Document DOI

Marcos Menéndez, Roberto Álvarez Boto, Evelio Francisco Miguélez, Ángel Martín Pendás (2015). One-electron images in real space: Natural adaptive orbitals. J. Comput. Chem..

Source Document DOI

Dimas Suárez, Natalia Díaz (2015). Molecular Modeling of Bioorganometallic Compounds: Thermodynamic Properties of Molybdocene-Glutathione Complexes and Mechanism of Peptide Hydrolysis. Chemphyschem.

Source Document DOI

Natalia Díaz, Dimas Suárez (2015). Extensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical Peptide. Biochemistry.

Source Document DOI

Kati Finzel, Ángel Martín Pendás, Evelio Francisco Miguélez (2015). Efficient algorithms for Hirshfeld-I charges.. The Journal of chemical physics.

Source Document DOI

Rodrigo Chávez-Calvillo, Marco García-Revilla, Evelio Francisco Miguélez, Ángel Martín Pendás, Tomás Rocha-Rinza (2015). Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory. Computational and Theoretical Chemistry.

Source Document DOI

Dimas Suárez, Natalia Díaz (2015). Direct methods for computing single-molecule entropies from molecular simulations. Wiley Interdisciplinary Reviews-Computational Molecular Science.

Source Document DOI

Davide Tiana, E. Francisco, P. Macchi, Angelo Sironi, A. Martín Pendás (2015). An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in M-2(CO)(8) (n) Systems. Journal of Physical Chemistry A.

Source Document DOI

Evelio Francisco Miguélez, Aurora Costales Castro (2015). An energy partition method based on localized molecular orbitals. Computational and Theoretical Chemistry.

Source Document DOI

M. Menéndez, A. Martín Pendás, B. Braïda, A. Savin (2015). A view of covalent and ionic bonding from Maximum Probability Domains. Computational and Theoretical Chemistry.

Source Document DOI

Dimas Suárez, Natalia Díaz (2014). Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations. Journal of Chemical Theory and Computation.

Source Document DOI

M. Menéndez, A. Martín Pendás (2014). On the stability of some analytically solvable maximum probability domains. Theor Chem Acc.

Source Document DOI

E. Francisco, A. Martín Pendás, Aurora Costales Castro (2014). On the Interpretation of Domain averaged Fermi hole analyses for correlated wavefunctions. Physical Chemistry Chemical Physics.

Source Document DOI

E. Francisco, A. Martín Pendás (2014). Electron number distribution functions from molecular wavefunctions. Version 2. Computer Physics Communications.

Source Document DOI

David Ferro-Costas, Ángel Martín Pendás, Leticia González, Ricardo A. Mosquera (2014). Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules. Phys. Chem. Chem. Phys..

Source Document DOI

Benjamin Fabre, Kamila Filipiak, Natalia Díaz, José María Zapico, Dimas Suárez, Ana Ramos, Beatriz De Pascual‐Teresa (2014). An Integrated Computational and Experimental Approach to Gaining Selectivity for MMP-2 within the Gelatinase Subfamily. Chembiochem.

Source Document DOI

Ekaterina v. Bartashevich, Ángel Martín Pendás, Vladimir G. Tsirelson (2014). An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes. Phys. Chem. Chem. Phys..

Source Document DOI

Dimas Suárez, Natalia Díaz, Ramón López (2014). A Combined Semiempirical and DFT Computational Protocol for Studying Bioorganometallic Complexes: Application to Molybdocene-Cysteine Complexes. Journal of Computational Chemistry.

Source Document DOI

Natalia Díaz, Dimas Suárez, Haydeé Valdés (2013). Unraveling the Molecular Structure of the Catalytic Domain of Matrix Metalloproteinase-2 in Complex with a Triple-Helical Peptide by Means of Molecular Dynamics Simulations. Biochemistry.

Source Document DOI

Ángel Martín Pendás (2013). Theoretical Simulation of AlN Nanobelts and Nanorings. Cmc-Computers Materials & Continua.

Benjamin Fabre, Kamila Filipiak, José María Zapico, Natalia Díaz, Rodrigo J. Carbajo, Anne K. Schott, María Paz Martínez-Alcázar, Dimas Suárez, Antonio Pineda-Lucena, Ana Ramos, Beatriz De Pascual-Teresa (2013). Progress towards water-soluble triazole-based selective MMP-2 inhibitors. Organic & Biomolecular Chemistry.

Source Document DOI

A Martín Pendás, E Francisco, A Costales (2013). Perspectives for quantum chemical topology in crystallography. Physica Scripta.

Source Document DOI

Dimas Suárez, Mohammad Zakarianezhad, Ramón López (2013). Insights into the hydrolytic chemistry of molybdocene dichloride based on a theoretical mechanistic study. Theoretical Chemistry Accounts.

Source Document DOI

José Manuel Guevara‐Vela, Rodrigo Chávez‐Calvillo, Marco García‐Revilla, Jesús Hernández‐Trujillo, Ove Christiansen, Evelio Francisco Miguélez, Ángel Martín Pendás, Tomás Rocha‐Rinza (2013). Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach. Chemistry – A European Journal.

Source Document DOI

M. García‐Revilla, E. Francisco, Paul L. A. Popelier, Angel Martín Pendás (2013). Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs. ChemPhysChem.

Source Document DOI

M. A. García-Revilla, E. Francisco, A. Martín Pendás, J. M. Recio, M. Bartolomei, M. I. Hernández, J. Campos-Martínez, E. Carmona-Novillo, R. Hernández-Lamoneda (2013). Chemical Interactions and Spin Structure in (O 2 ) 4 : Implications for the ε-O 2 Phase. J. Chem. Theory Comput..

Source Document DOI

Ernesto Suárez, Natalia Díaz, Jefferson Méndez, Dimas Suárez (2013). CENCALC: A Computational Tool for Conformational Entropy Calculations from Molecular Simulations. Journal of Computational Chemistry.

Source Document DOI

E. Francisco, A. Martín Pendás, M. García-Revilla, R. Álvarez Boto (2013). A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants. Computational and Theoretical Chemistry.

Source Document DOI

Jefferson Méndez‐Hurtado, Ramón López, Dimas Suárez, María Isabel Menéndez (2012). Theoretical Study of the Oxidation of Histidine by Singlet Oxygen. Chemistry-a European Journal.

Source Document DOI

A. Martín Pendás, J. Hernández-Trujillo (2012). The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule. Journal of Chemical Physics.

Source Document DOI

Miguel A. Montes-Morán, Dimas Suárez, J. Angel Menéndez, Enrique Fuente (2012). The Basicity of Carbons. Novel Carbon Adsorbents.

Source Document DOI

Marco García-Revilla, E. Francisco, A. Costales, A. Martín Pendás (2012). Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules. Journal of Physical Chemistry a.

Source Document DOI

Ernesto Suárez, Dimas Suárez (2012). Multibody local approximation: Application to conformational entropy calculations on biomolecules. Journal of Chemical Physics.

Source Document DOI

Ángel Martín Pendás (2012). Electron Density and Chemical Bonding II Theoretical Charge Density Studies Foreword. Electron Density and Chemical Bonding Ii: Theoretical Charge Density Studies.

Marco García-Revilla, E. Francisco, A. Costales, A. Martín Pendás (2012). Correction to “Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules”. J. Phys. Chem. A.

Source Document DOI

Alexey A. Popov, Stas M. Avdoshenko, Angel Martin Pendas, Lothar Dunsch (2012). ChemInform Abstract: Bonding Between Strongly Repulsive Metal Atoms: An Oxymoron Made Real in a Confined Space of Endohedral Metallofullerenes. ChemInform.

Source Document DOI

Alexey A. Popov, Stas M. Avdoshenko, Angel Martín Pendás, Lothar Dunsch (2012). Bonding between strongly repulsive metal atoms: an oxymoron made real in a confined space of endohedral metallofullerenes. Chemical Communications.

Source Document DOI

Natalia Díaz, Dimas Suárez (2012). Alternative Interdomain Configurations of the Full-Length MMP-2 Enzyme Explored by Molecular Dynamics Simulations. Journal of Physical Chemistry B.

Source Document DOI

Timur I. Madzhidov, Galina A. Chmutova, Ángel Martín Pendás (2011). The Nature of the Interaction of Organoselenium Molecules with Diiodine. Journal of Physical Chemistry a.

Source Document DOI

Davide Tiana, E. Francisco, M. A. Blanco, P. Macchi, Angelo Sironi, A. Martín Pendás (2011). Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls. Physical Chemistry Chemical Physics.

Source Document DOI

Elkin Tílvez, Natalia Díaz, M. Isabel Menéndez, Dimas Suárez, Ramón López (2011). Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)-peptide complexes. Theoretical Chemistry Accounts.

Source Document DOI

Marco García-Revilla, Paul L. A. Popelier, Evelio Francisco Miguélez, Ángel Martín Pendás (2011). Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices. Journal of Chemical Theory and Computation.

Source Document DOI

Pendás A. Martín, M. G. Revilla, E. Francisco (2011). Is a more predictable QTAIM possible?. Acta Crystallogr Sect A Found Crystallogr.

Source Document DOI

E. Francisco, A. Martín Pendás, Miguel A. Blanco (2011). Generalized electron number distribution functions: real space versus orbital space descriptions. Theoretical Chemistry Accounts.

Source Document DOI

Ernesto Suárez, Natalia Díaz, Dimas Suárez (2011). Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations. Journal of Chemical Theory and Computation.

Source Document DOI

E. Francisco, A. Martín Pendás, Aurora Costales Castro, Marco García-Revilla (2011). Electron number distribution functions with iterative Hirshfeld atoms. Computational and Theoretical Chemistry.

Source Document DOI

Angel Martín Pendás, Miroslav Kohout, Miguel Alvarez Blanco, Evelio Francisco Miguélez (2011). Beyond Standard Charge Density Topological Analyses. Modern Charge-Density Analysis.

Source Document DOI

Dimas Suárez, Víctor M. Rayón, Natalia Díaz, Haydée Valdés (2011). Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies. Journal of Physical Chemistry a.

Source Document DOI

Violeta Yeguas, Pablo Campomanes, Ramón López, Natalia Díaz, Dimas Suárez (2010). Understanding Regioselective Cleavage in Peptide Hydrolysis by a Palladium(II) Aqua Complex: A Theoretical Point of View. Journal of Physical Chemistry B.

Source Document DOI

Saikat Mukhopadhyay, S. Gowtham, Ravindra Pandey, Aurora Costales Castro (2010). Theoretical study of small clusters of indium oxide: InO, In2O, InO2, In2O2. Journal of Molecular Structure-Theochem.

Source Document DOI

Ana-Belén García, Juan J. Palacios, María-Jesús Ruiz, José Barluenga, Fernando Aznar, María-Paz Cabal, José María García, Natalia Díaz (2010). Strong In Vitro Activities of Two New Rifabutin Analogs against Multidrug-Resistant Mycobacterium tuberculosis. Antimicrobial Agents and Chemotherapy.

Source Document DOI

Natalia Díaz, Dimas Suárez, Ernesto Suárez (2010). Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculations. Proteins-Structure Function and Bioinformatics.

Source Document DOI

Fabricio R. Bisogno, Eduardo García‐Urdiales, Haydee Valdés, Iván Lavandera, Wolfgang Kroutil, Dimas Suárez, Vicente Gotor (2010). Ketone-Alcohol Hydrogen-Transfer Equilibria: Is the Biooxidation of Halohydrins Blocked?. Chemistry-a European Journal.

Source Document DOI

Haydee Valdés, Natalia Díaz, Dimas Suárez, Juan Fernández-Recio (2010). Interdomain Conformations in the Full-Length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations Using pyDock. Journal of Chemical Theory and Computation.

Source Document DOI

C. J. F. Solano, A. Martín Pendás, E. Francisco, M. A. Blanco, P. L. A. Popelier (2010). Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm. Journal of Chemical Physics.

Source Document DOI

E. Francisco, A. Costales, A. Martin Pendas (2010). ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The MgF2 Molecule. ChemInform.

Source Document DOI

Aurora Costales Castro, Miguel A. Blanco, Angel Martin Pendas, Anil K. Kandalam, Ravindra Pandey (2010). ChemInform Abstract: Chemical Bonding in Group III Nitrides.. ChemInform.

Source Document DOI

Davide Tiana, E. Francisco, M. A. Blanco, P. Macchi, Angelo Sironi, A. Martín Pendás (2010). Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective. Journal of Chemical Theory and Computation.

Source Document DOI

Davide Tiana, E. Francisco, M. A. Blanco, A. Martín Pendás (2009). Using Pseudopotentials within the Interacting Quantum Atoms Approach. Journal of Physical Chemistry a.

Source Document DOI

M. Taravillo, E. Del Corro, J. Contreras-García, A. Martín Pendás, M. Flórez, J. M. Recio, V. G. Baonza (2009). Universal compressibility behaviour of ions in ionic crystals. High Pressure Research.

Source Document DOI

P. B. Coto, D. Roca-Sanjuán, L. Serrano-Andrés, A. Martín Pendás, S. Martí, J. Andrés (2009). Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo. Journal of Chemical Theory and Computation.

Source Document DOI

Ernesto Suárez, Natalia Díaz, Dimas Suárez (2009). Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide. Journal of Chemical Theory and Computation.

Source Document DOI

A. Martín Pendás, M. A. Blanco, E. Francisco (2009). Steric Repulsions, Rotation Barriers, and Stereoelectronic Effects: A Real Space Perspective. Journal of Computational Chemistry.

Source Document DOI

Dimas Suárez, Ernesto Suárez, Natalia Díaz (2009). Molecular dynamics and quantum mechanical calculations on the mononuclear zinc-beta-lactamase from Bacillus cereus: Protonation state of the active site and imipenem binding. Journal of Molecular Structure-Theochem.

Source Document DOI

A. Otero-De-La-Roza, M.A. Blanco, A. Martín Pendás, Víctor Luaña (2009). Critic: a new program for the topological analysis of solid-state electron densities. Computer Physics Communications.

Source Document DOI

J. Contreras-García, A. Martín Pendás, J. M. Recio, B. Silvi (2009). Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals.. Journal of chemical theory and computation.

Source Document DOI

S. Jenkins, P.W. Ayers, S.R. Kirk, P. Mori-Sánchez, A. Martín Pendás (2009). Bond metallicity of materials from real space charge density distributions. Chemical Physics Letters.

Source Document DOI

J. Contreras-García, Á. Martín Pendás, B. Silvi, J. M. Recio (2009). Bases for Understanding Polymerization under Pressure: The Practical Case of CO2. Journal of Physical Chemistry B.

Source Document DOI

E. Francisco, A. Martín Pendás, M. A. Blanco (2009). A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space. Journal of Chemical Physics.

Source Document DOI

Julia Contreras-García, Ángel Martín Pendás, Bernard Silvi, J. Manuel Recio (2008). Useful applications of the electron localization function in high-pressure crystal chemistry. Journal of Physics and Chemistry of Solids.

Source Document DOI

Ángel Martín Pendás (2008). Theoretical simulation of AIN nanocrystals. JOURNAL OF PHYSICAL CHEMISTRY C.

Violeta Yeguas, Natalia Díaz, Pablo Campomanes, Ramón López (2008). Ring opening at N1-C2 bond of azetidin-2-ones by a molybdenum hydroxo-carbonyl complex: evidence from a computational study. Dalton Transactions.

Source Document DOI

Dr. Natalia Díaz, Dr. Dimas Suárez (2008). Peptide hydrolysis catalyzed by matrix metalloproteinase 2: A computational study. Journal of Physical Chemistry B.

Source Document DOI

Víctor M. Rayón, Haydee Valdés, Natalia Díaz, Dimas Suárez (2008). Monoligand Zn(II) complexes: Ab initio benchmark calculations and comparison with density functional theory methodologies. Journal of Chemical Theory and Computation.

Source Document DOI

Natalia Díaz, Dimas Suárez (2008). Molecular dynamics simulations of the active matrix metalloproteinase-2: Positioning of the N-terminal fragment and binding of a small peptide substrate. Proteins-Structure Function and Bioinformatics.

Source Document DOI

J. Contreras-García, A. Martín Pendás, J. M. Recio (2008). How electron localization function quantifies and pictures chemical changes in a solid: The B3 -> B1 pressure induced phase transition in BeO. Journal of Physical Chemistry B.

Source Document DOI

Natalia Díaz, Dimas Suárez, Haydee Valdés (2008). From the X-ray Compact Structure to the Elongated Form of the Full-Length MMP-2 Enzyme in Solution: A Molecular Dynamics Study. Journal of the American Chemical Society.

Source Document DOI

Ernesto Suárez, Natalia Díaz, Dimas Suárez (2008). Entropic Control of the Relative Stability of Triple-helical Collagen Peptide Models. Journal of Physical Chemistry B.

Source Document DOI

A. Martín Pendás, E. Francisco, M.A. Blanco (2008). Electron–electron interactions between ELF basins. Chemical Physics Letters.

Source Document DOI

E. Francisco, A. Martín Pendás, M.A. Blanco (2008). EDF: Computing electron number probability distribution functions in real space from molecular wave functions. Computer Physics Communications.

Source Document DOI

Ángel Martín Pendás (2008). Buckling in wurtzite-like AlN nanostructures and crystals: Why nano can be different. CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES.

Otilia Mó, Manuel Yáñez, Angel Martín Pendás, Janet E. Del Bene, Ibon Alkorta, José Elguero (2007). Unusual substituent effects on the bonding of iminoboranes. Phys. Chem. Chem. Phys..

Source Document DOI

Víctor Luaña, Miguel A. Blanco, Aurora Costales Castro, Paula Mori‐Sánchez, Martín Pendás (2007). Topology and Properties of the Electron Density in Solids. The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design.

Source Document DOI

A. Martín Pendás, E. Francisco, M. A. Blanco (2007). Spin resolved electron number distribution functions: How spins couple in real space. Journal of Chemical Physics.

Source Document DOI

A. Martín Pendás, E. Francisco, M.A. Blanco (2007). Spatial localization, correlation, and statistical dependence of electrons in atomic domains: The and states of H2. Chemical Physics Letters.

Source Document DOI

A. Martín Pendás, E. Francisco, M. A. Blanco (2007). Pauling Resonant Structures in Real Space through Electron Number Probability Distributions. The Journal of Physical Chemistry A.

Source Document DOI

Natalia Díaz, Dimas Suárez (2007). Molecular dynamics simulations of matrix metalloproteinase 2: Role of the structural metal ions. Biochemistry.

Source Document DOI

E. Francisco, A. Martín Pendás, M. A. Blanco (2007). Electron number probability distributions for correlated wave functions. The Journal of Chemical Physics.

Source Document DOI

E. Francisco, A. Martín Pendás, M. A. Blanco, A. Costales (2007). Comparison of direct and flow integration based charge density population analyses. Journal of Physical Chemistry A.

Source Document DOI

A. Martín Pendás, E. Francisco, M. A. Blanco (2007). Charge transfer, chemical potentials, and the nature of functional groups: answers from quantum chemical topology. Faraday Discuss..

Source Document DOI

A. Martín Pendás, Evelio Francisco Miguélez, Miguel A. Blanco, Carlo Gatti (2007). Bond Paths as Privileged Exchange Channels. Chemistry – A European Journal.

Source Document DOI

Ángel Martín Pendás (2007). An electron number distribution view of chemical bonds in real space. PHYSICAL CHEMISTRY CHEMICAL PHYSICS.

S. Gowtham, Aurora Costales Castro, Ravindra Pandey (2006). Theoretical study of sequential oxidation of clusters of gallium oxide: Ga3On (n : 4-8). Chemical Physics Letters.

Source Document DOI

R. Lopez, M. Menendez, N. Diaz, D. Suarez, P. Campomanes, D. Ardura, T. Sordo (2006). Theoretical studies on the ring opening of beta-lactams: Processes in solution and in enzymatic media. Current Organic Chemistry.

Source Document DOI

Ángel Martín Pendás (2006). The nature of the hydrogen bond: A synthesis from the interacting quantum atoms picture. The Journal of chemical physics.

A. Martín Pendás, M.A. Blanco, E. Francisco (2006). Revisiting the variational nature of the quantum theory of atoms in molecules. Chemical Physics Letters.

Source Document DOI

A. Martín Pendás, M.A. Blanco, E. Francisco (2006). Reply to comments of Bader on the simplified variational derivation for quantum atoms in molecules. Chemical Physics Letters.

Source Document DOI

Guillermina Estiu, Dimas Suárez, Kenneth M. Merz (2006). Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases. Journal of Computational Chemistry.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo (2006). Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinases. Journal of Physical Chemistry B.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo (2006). Molecular dynamics simulations of class C beta-lactamase from Citrobacter freundii: Insights into the base catalyst for acylation. Biochemistry.

Source Document DOI

Ernesto Suárez, Dimas Suárez, Maria Isabel Menéndez, Ramón López, Tomás Luis Sordo (2006). Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: A theoretical study. Chemphyschem.

Source Document DOI

Aurora Costales Castro, M. A. Blanco, E. Francisco, A. Martin Pendas, Ravindra Pandey (2006). First Principles Study of Neutral and Anionic (Medium-Size) Aluminum Nitride Clusters: AlnNn, n = 7—16.. ChemInform.

Source Document DOI

A. Martín Pendás, M. A. Blanco, E. Francisco (2006). Chemical fragments in real space: Definitions, properties, and energetic decompositions. J. Comput. Chem..

Source Document DOI

A. Martín Pendás, E. Francisco, M. A. Blanco (2006). Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approach. The Journal of Physical Chemistry A.

Source Document DOI

Natalia Díaz, Tomás L. Sordo, Dimas Suárez, Rosa Méndez, Javier Martín Villacorta, Luis Simón, Manuel Rico, M. Ángeles Jiménez (2006). Assessing the protonation state of drug molecules: The case of aztreonam. Journal of Medicinal Chemistry.

Source Document DOI

E. Francisco, A. Martín Pendás, M. A. Blanco (2006). A Molecular Energy Decomposition Scheme for Atoms in Molecules. J. Chem. Theory Comput..

Source Document DOI

Dimas Suárez, Natalia Díaz, Juan Fontecilla-Camps, Martin J. Field (2006). A computational study of the deacylation mechanism of human butyrylcholinesterase. Biochemistry.

Source Document DOI

A. Martín Pendás, E. Francisco, M. A. Blanco (2005). Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions. Journal of Computational Chemistry.

Source Document DOI

S. Gowtham, Mrinalini Deshpande, Aurora Costales Castro, Ravindra Pandey (2005). Structural, energetic, electronic, bonding, and vibrational properties of Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 clusters. Journal of Physical Chemistry B.

Source Document DOI

Natalia Díaz, Dimas Suárez, Kenneth M. Merz,, Tomás L. Sordo (2005). Molecular dynamics simulations of the TEM-1,beta-lactamase complexed with cephalothin. Journal of Medicinal Chemistry.

Source Document DOI

Dimas Suárez, Martin J. Field (2005). Molecular dynamics simulations of human butyrylcholinesterase. Proteins-Structure Function and Bioinformatics.

Source Document DOI

Ángel Martín Pendás (2005). Interacting quantum atoms: a correlated energy decomposition scheme based on the quantum theory of atoms in molecules. Journal of Chemical Theory and Computation.

Natalia Díaz, Tomás L. Sordo, Dimas Suárez (2005). Insights into the base catalysis exerted by the DD-transpeptidase from Streptomyces K15: A molecular dynamics study. Biochemistry.

Source Document DOI

E. Francisco, A. Martín Pendás, M. A. Blanco (2005). Global optimization of ionic MgnF2n (n=1–30) clusters. The Journal of Chemical Physics.

Source Document DOI

Aurora Costales Castro, M. A. Blanco, E. Francisco, Ravindra Pandey, A. Martín Pendás (2005). Evolution of the properties of AlnNn clusters with size. Journal of Physical Chemistry B.

Source Document DOI

Miguel A. Blanco, Munima B. Sahariah, Huitian Jiang, Aurora Costales Castro, Ravindra Pandey (2005). Energetics and migration of point defects in Ga2O3. Physical Review B.

Source Document DOI

Natalia Díaz, Tomás L. Sordo, Dimas Suárez, Rosa Méndez, Javier Martín Villacorta (2004). Zn2+ catalysed hydrolysis of beta-lactams: experimental and theoretical studies on the influence of the beta-lactam structure. New Journal of Chemistry.

Source Document DOI

Aurora Costales Castro, M. A. Blanco, A. Martín Pendás, Paula Mori-Sánchez, Víctor Luaña (2004). Universal Features of the Topological Bond Properties of the Electron Density. J. Phys. Chem. A.

Source Document DOI

A. Martı́n Pendás, M. A. Blanco, E. Francisco (2004). Two-electron integrations in the quantum theory of atoms in molecules.. The Journal of Chemical Physics.

Source Document DOI

Víctor Luaña, Aurora Costales Castro, Paula Mori-Sánchez, MiguelA. Blanco, A. Martín Pendás (2004). Topological properties of the electron density of solids and molecules. Recent developments in Oviedo. Acta Crystallographica Section A.

Source Document DOI

Miguel A. Blanco, Aurora Costales Castro, Victor Luaña, Ravindra Pandey (2004). Theoretical study of the group-IV antisite acceptor defects in CdGeAs2. Applied Physics Letters.

Source Document DOI

S. Gowtham, Aurora Costales Castro, Ravindra Pandey (2004). Theoretical study of neutral and ionic states of small clusters of GamOn (m, n = 1, 2). Journal of Physical Chemistry B.

Source Document DOI

E. Francisco, L. Pueyo, A. Mart�n Pend�s (2004). Reduced-size representations of high-quality atomic densities. The hybrid Gaussian-exponential case. Theoretical Chemistry Accounts.

Source Document DOI

Edward N. Brothers, Dimas Suárez Rodríguez, David W. Deerfield, Kenneth M. Merz (2004). PM3-compatible zinc parameters optimized for metalloenzyme active sites. Journal of Computational Chemistry.

Source Document DOI

M.A. Montes-Morán, D. Suárez, J.A. Menéndez, E. Fuente (2004). On the nature of basic sites on carbon surfaces: An overview. Carbon.

Source Document DOI

Dimas Suárez Rodríguez (2004). Molecular dynamics simulations of urea-inhibited urease.. Abstracts of Papers of the American Chemical Society.

Natalia Díaz, Martin J. Field (2004). Insights into the phosphoryl-transfer mechanism of cAMP-dependent protein kinase from quantum chemical calculations and molecular dynamics simulations. Journal of the American Chemical Society.

Source Document DOI

M.A. Blanco, E. Francisco, V. Luaña (2004). GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model. Computer Physics Communications.

Source Document DOI

Kah Chun Lau, Anil K Kandalam, Aurora Costales Castro, Ravindra Pandey (2004). Equilibrium geometry and electron detachment energies of anionic Cr2O4, Cr2O5, and Cr2O6 clusters. Chemical Physics Letters.

Source Document DOI

J M Vail, D Schindel, A Yang, O Penner, R Pandey, H Jiang, M a Blanco, A Costales, Q C Qiu, Y Xu (2004). Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlN. Journal of Physics-Condensed Matter.

Source Document DOI

Dimas Suárez, Natalia Díaz, Kenneth M. Merz (2003). Ureases: Quantum chemical calculations on cluster models. Journal of the American Chemical Society.

Source Document DOI

Aurora Costales Castro, Anil K. Kandalam, Ravindra Pandey (2003). Theoretical study of neutral and anionic group III nitride clusters: MnNn (M = Al, Ga, and In; n=4-6). Journal of Physical Chemistry B.

Source Document DOI

Aurora Costales Castro (2003). Theoretical study of neutral and anionic group III nitride clusters: MnNn (M = Al, Ga, and In; n = 4-6). Journal of Physical Chemistry B.

E. Francisco, M. Bermejo, V. García Baonza, L. Gerward, J. M. Recio (2003). Spinodal equation of state for rutile TiO2. Physical Review B.

Source Document DOI

Vı́ctor Luaña, Paula Mori-Sánchez, Aurora Costales Castro, M. A. Blanco, A. Martı́n Pendás (2003). Non-nuclear maxima of the electron density on alkaline metals. Journal of Chemical Physics.

Source Document DOI

Victor Luaña, Aurora Costales Castro, Paula Mori-Sánchez, A. Martín Pendás (2003). Ions in crystals: The topology of the electron density in ionic materials. 4. The danburite (CaB2Si2O8) case and the occurrence of oxide-oxide bond paths in crystals. Journal of Physical Chemistry B.

Source Document DOI

Natalia Díaz, Tomás L. Sordo, Kenneth M. Merz, Dimas Suárez (2003). Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillin. Journal of the American Chemical Society.

Source Document DOI

E. Fuente, J. A. Menéndez, M. A. Díez, D. Suárez, M. A. Montes-Morán (2003). Infrared spectroscopy of carbon materials: A quantum chemical study of model compounds. Journal of Physical Chemistry B.

Source Document DOI

Aurora Costales Castro, Ravindra Pandey (2003). Density functional calculations of small anionic clusters of group III nitrides. Journal of Physical Chemistry A.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo (2003). Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin. Journal of Computational Chemistry.

Source Document DOI

E. Fuente, J. A. Menéndez, D. Suárez, M. A. Montes-Morán (2003). Basic surface oxides on carbon materials: A global view. Langmuir.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo, Rosa Méndez, Javier Martín Villacorta (2003). A combined theoretical and experimental research project into the aminolysis of beta-lactam antibiotics: The importance of bifunctional catalysis. European Journal of Organic Chemistry.

Source Document DOI

Paula Mori‐Sanchez, A. Martin Pendas, Victor Luana (2003). A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density.. ChemInform.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo, Iñaki Tuñón, Estanislao Silla (2002). Water-assisted alkaline hydrolysis of monobactams: A theoretical study. Chemistry-a European Journal.

Source Document DOI

Aurora Costales Castro, Anil K. Kandalam, Ruth Franco, Ravindra Pandey (2002). Theoretical study of structural and vibrational properties of (AlP)(n), (AlAs)(n), (GaP)(n), (GaAs)(n), (InP)(n), and (InAs)(n), clusters with n=1, 2, 3. Journal of Physical Chemistry B.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo (2002). Theoretical study of ammonolysis of monobactams: Kinetic role of the N-sulfonate group. Helvetica Chimica Acta.

Source Document DOI

E. Francisco, A. Martín Pendás, A. Costales (2002). Structure and Bonding in Magnesium Difluoride Clusters: The (MgF 2 ) n ( n = 2−3) Clusters. The Journal of Physical Chemistry A.

Source Document DOI

P. Mori-Sánchez, J. M. Recio, Bernard Silvi, C. Sousa, A. Martín Pendás, Víctor Luaña, F. Illas (2002). Rigorous characterization of oxygen vacancies in ionic oxides. Physical Review B.

Source Document DOI

Robert v. Hoffman, Zhiqiang Zhao, Abran Costales, David Clarke (2002). Origins of regioselectivity in the reactions of alpha-lactams with nucleophiles. Two distinct acid-catalyzed pathways involving O- and N-protonation. Journal of Organic Chemistry.

Source Document DOI

Dimas Suárez, Natalia Díaz, Kenneth M. Merz (2002). Molecular dynamics simulations of the dinuclear zinc-beta-lactamase from bacteroides fragilis complexed with imipenem. Journal of Computational Chemistry.

Source Document DOI

J. M. Recio, M. Flórez, E. Francisco, M. A. Blanco, A. Martín Pendás (2002). Microscopic Study of the Rock Salt-Caesium Chloride Phase Stability in Alkali Halides. High Pressure Research.

Source Document DOI

Dimas Suárez, Edward N. Brothers, Kenneth M. Merz (2002). Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilis. Biochemistry.

Source Document DOI

A. Martı́n Pendás, V. Luaña, L. Pueyo, E. Francisco, P. Mori-Sánchez (2002). Hirshfeld surfaces as approximations to interatomic surfaces. Journal of Chemical Physics.

Source Document DOI

M. Flórez, J. M. Recio, E. Francisco, M. A. Blanco, A. Martín Pendás (2002). First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides. Phys. Rev. B.

Source Document DOI

E. Francisco, A. Martin Pendas, A. Costales (2002). ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The (MgF2)n (n = 2-3) Clusters. ChemInform.

Source Document DOI

Aurora Costales Castro, Miguel A. Blanco, Ángel Martín Pendás, Anil K. Kandalam, Ravindra Pandey (2002). Chemical Bonding in Group III Nitrides. Journal of the American Chemical Society.

Source Document DOI

Evelio Francisco Miguélez (2002). Atomistic simulation of the equation of state of SrF2 using electron gas interionic potentials. High Pressure Research.

Source Document DOI

Aurora Costales Castro, Ravindra Pandey (2002). A theoretical study of structural, vibrational, and electronic properties of neutral, positive, and negative indium arsenide clusters, InnAsn (n=1, 2, 3). Chemical Physics Letters.

Source Document DOI

Paula Mori-Sánchez, A. Martín Pendás, Víctor Luaña (2002). A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density. J. Am. Chem. Soc..

Source Document DOI

Victor Luaña, A. Martin Pendás, Aurora Costales Castro, Gabino A. Carriedo, Francisco J. García-Alonso (2001). Topological Analysis of Chemical Bonding in Cyclophosphazenes. J. Phys. Chem. A.

Source Document DOI

Dimas Suárez Rodríguez (2001). Theoretical study of amine-assisted aminolysis of penicillins - The kinetic role of the carboxylate group. European Journal of Organic Chemistry.

J. M. Recio, R. Franco, A. Martín Pendás, M. A. Blanco, L. Pueyo, Ravindra Pandey (2001). Theoretical explanation of the uniform compressibility behavior observed in oxide spinels. Physical Review B.

Source Document DOI

E. Francisco, A. Costales, A. Martín Pendás (2001). Structure and Bonding in Magnesium Difluoride Clusters: The MgF 2 Molecule. The Journal of Physical Chemistry A.

Source Document DOI

Aurora Costales Castro (2001). Structural study of (ALN)(N), (GAN)(N), and (INN)(N) (N=3-6): From N-N dominated molecules to metal-N dominated solid-like clusters. Abstracts of Papers of the American Chemical Society.

M. Calatayud, P. Mori-Sánchez, A. Beltrán, A. Martín Pendás, E. Francisco, J. Andrés, J. M. Recio (2001). Quantum-mechanical analysis of the equation of state of anatase TiO 2. Phys. Rev. B.

Source Document DOI

Dimas Suárez, Kenneth M. Merz (2001). Quantum chemical study of ester aminolysis catalyzed by a single adenine: A reference reaction for the ribosomal peptide synthesis. Journal of the American Chemical Society.

Source Document DOI

Víctor Luaña, J. M. Recio, A. Martín Pendás, M. A. Blanco, L. Pueyo, Ravindra Pandey (2001). Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal. Phys. Rev. B.

Source Document DOI

Paula Mori-Sánchez, A. Martín Pendás, Víctor Luaña (2001). Polarity inversion in the electron density of BP crystal. Phys. Rev. B.

Source Document DOI

Valentin Gogonea, Dimas Suárez, Arjan Van Der Vaart, Kenneth M Merz (2001). New developments in applying quantum mechanics to proteins. Current Opinion in Structural Biology.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo, Kenneth M. Merz (2001). Molecular dynamics study of the IIA binding site in human serum albumin: Influence of the protonation state of Lys195 and Lys199. Journal of Medicinal Chemistry.

Source Document DOI

Dimas Suárez, Kenneth M. Merz (2001). Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus. Journal of the American Chemical Society.

Source Document DOI

P Mori-Sánchez, R Franco, A. Martín Pendás, V Luaña, J. M Recio (2001). Microscopic analysis of the compressibility in the spinel phase of Si 3 N 4. Europhysics Letters (EPL).

Source Document DOI

Jae Hoon Shim, Mark Wall, Stephen J. Benkovic, Natalia Díaz, Dimas Suárez, Kenneth M. Merz (2001). Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations. Journal of the American Chemical Society.

Source Document DOI

Aurora Costales Castro (2001). Concepts in the topology of the electron density in ionic materials: Accumulated experience. Abstracts of Papers of the American Chemical Society.

E. Francisco, M. A. Blanco, G. Sanjurjo (2001). Atomistic simulation of SrF2 polymorphs. Physical Review B.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo, Kenneth M. Merz (2001). Acylation of class a beta-lactamases by penicillins: A theoretical examination of the role of serine 130 and the beta-lactam carboxylate group. Journal of Physical Chemistry B.

Source Document DOI

Evelio Francisco Miguélez (2001). Ab initio calculations of pressure-induced polymorphism in ZnTe. Abstracts of Papers of the American Chemical Society.

Natalia Díaz, Dimas Suárez, Tomás L. Sordo, Kenneth M. Merz (2001). A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: Consequences for immunochemistry of penicillins. Journal of the American Chemical Society.

Source Document DOI

Natalia Díaz, Dimas Suárez, Kenneth M. Merz (2000). Zinc metallo-beta-lactamase from Bacteroides fragilis: A quantum chemical study on model systems of the active site. Journal of the American Chemical Society.

Source Document DOI

Miguel A. Blanco, J. M. Recio, A. Costales, Ravindra Pandey (2000). Transition path for the B3 reversible arrow B1 phase transformation in semiconductors. Physical Review B.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo (2000). Theoretical study of the water-assisted aminolysis of beta-lactams: Implications for the reaction between human serum albumin and penicillins. Journal of the American Chemical Society.

Source Document DOI

Huitian Jiang, Aurora Costales Castro, Miguel A. Blanco, Mu Gu, Ravindra Pandey, Julian D. Gale (2000). Theoretical study of native and rare-earth defect complexes in beta-PbF2. Physical Review B.

Source Document DOI

Dimas Suárez Rodríguez (2000). Theoretical studies of hydrolysis, alcoholysis and aminolysis of beta-lactams. Recent Research Developments in Physical Chemistry, Vol 4 (2000), Pt I.

Aurora Costales Castro, M. A. Blanco, Ravindra Pandey, J. M. Recio (2000). Theoretical characterization of the high-pressure phases of PbF2. Physical Review B.

Source Document DOI

Saturnino Calvo-Losada, Dimas Suárez (2000). Stereochemistry of the furan-maleic anhydride cycloaddition: A theoretical study. Journal of the American Chemical Society.

Source Document DOI

Dimas Suárez, J. Angel Menéndez, Enrique Fuente, Miguel A. Montes-Morán (2000). Pyrone-like structures as novel oxygen-based organic superbases. Angewandte Chemie - International Edition.

Source Document DOI

Aurora Costales Castro (2000). Modeling of the properties of dopants in the NLO semiconductor CdGeAs2. Infrared Applications of Semiconductors Iii.

Aurora Costales Castro (2000). Modeling of the properties of dopants in the NLO semiconductor CdGeAs2. Materials Research Society Symposium - Proceedings.

A. Martín Pendás, Aurora Costales Castro, M. A. Blanco, J. M. Recio, Víctor Luaña (2000). Local compressibilities in crystals. Physical Review B.

Source Document DOI

M. A. Blanco, A. Costales, A. Martín Pendás, V. Luaña (2000). Ions in crystals: The topology of the electron density in ionic materials. V. The B1-B2 phase transition in alkali halides. Physical Review B.

Source Document DOI

Natalia Díaz, Dimas Suárez, Kenneth M. Merz Jr (2000). Hydration of zinc ions: theoretical study of [Zn(H2O)(4)](H2O)(8)(2+) and [Zn(H2O)(6)](H2O)(6)(2+). Chemical Physics Letters.

Source Document DOI

Aurora Costales Castro, Anil K. Kandalam, A. Martín Pendás, M. A. Blanco, J. M. Recio, Ravindra Pandey (2000). First principles study of polyatomic clusters of AlN, GaN, and InN. 2. Chemical bonding. Journal of Physical Chemistry B.

Source Document DOI

Anil K. Kandalam, Ravindra Pandey, M. A. Blanco, Aurora Costales Castro, J. M. Recio, John M. Newsam (2000). First principles study of polyatomic clusters of AlN, GaN, and InN. 1. Structure, stability, vibrations, and ionization. Journal of Physical Chemistry B.

Source Document DOI

Arjan Van Der Vaart, Dimas Suárez, Kenneth M. Merz (2000). Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems. Journal of Chemical Physics.

Source Document DOI

Kai-Hua Xiang, Ravindra Pandey, J. M. Recio, E. Francisco, John M. Newsam (2000). A theoretical study of the cluster vibrations in Cr2O2,Cr2O3, and Cr2O4. Journal of Physical Chemistry A.

Source Document DOI

Pablo Campomanes, Dimas Suárez, Tomás L. Sordo (1999). Theoretical study of the ion-molecule reaction of the vinyl cation with ethane. Journal of Physical Chemistry a.

Source Document DOI

Miguel A. Blanco, J. M. Recio, E. Francisco, A. Costales, V. Luaña, A. Martín Pendás (1999). Strategies for determining and using ab initio interionic potentials. Radiation Effects and Defects in Solids.

Source Document DOI

A. Martín Pendás, M. A. Blanco, Aurora Costales Castro, Paula Mori-Sánchez, Víctor Luaña (1999). Non-nuclear Maxima of the Electron Density. Physical Review Letters.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo (1999). NH3-assisted ammonolysis of beta-lactams: A theoretical study. Journal of Organic Chemistry.

Source Document DOI

Víctor Luaña, Aurora Costales Castro, A Martín Pendás, L Pueyo (1999). Ionic properties of perovskites derived from topological analysis of their wave function. Journal of Physics: Condensed Matter.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo (1999). Importance of a synperiplanar stepwise mechanism through neutral intermediates in the aminolysis of monocyclic beta-lactams: A theoretical analysis. Journal of Organic Chemistry.

Source Document DOI

Dimas Suárez Rodríguez (1999). Contribution of pyrone-type structures to carbon basicity: Theoretical evaluation of the pK(a) of model compounds. Carbon.

Dimas Suárez, J. Angel Menéndez, Enrique Fuente, Miguel A. Montes-Morán (1999). Contribution of pyrone-type structures to carbon basicity: An ab initio study. Langmuir.

Source Document DOI

Saturnino Calvo-Losada, Dimas Suárez, Tomás L. Sordo, José J. Quirante (1999). Competition between Wolff rearrangement and 1,2-hydrogen shift in beta-oxy-alpha-ketocarbenes: Electrostatic and specific solvent effects. Journal of Physical Chemistry B.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo (1999). Ammonolysis and aminolysis of beta-lactams: A theoretical study. Chemistry-a European Journal.

Source Document DOI

Natalia Díaz, Dimas Suárez, Tomás L. Sordo (1998). Theoretical study of the reaction (1)[: CH2]+CHO+-> CH3++CO. Journal of Physical Chemistry a.

Source Document DOI

Ramón López, Dimas Suárez, Tomás L. Sordo, Manuel F. Ruiz-López (1998). Theoretical study of the [2+2] cycloaddition of thioketenes with imines to form beta-thiolactams. Chemistry-a European Journal.

Source Document DOI

Dimas Suárez Rodríguez (1998). Theoretical studies of the formation of beta-lactams. Recent Research Developments in Physical Chemistry, Vol 2, Pt 1.

Saturnino Calvo-Losada, José Joaquín Quirante, Dimas Suárez, Tomás Luis Sordo (1998). Rearrangement of azirine intermediates to nitriles: Theoretical study of cleavage of 3,4-dihydro-1aH-azirine[2,3-c]pyrrol-2-one to cyanoketene-formaldimine complex. Journal of Computational Chemistry.

Source Document DOI

Ángel Martín Pendás (1998). Quantum-mechanical study of thermodynamic and bonding properties of MgF2. The Journal of Physical Chemistry A.

D. Suárez, J. A. Sordo (1998). On the origin of the endo/exo selectivity in Diels-Alder reactions. Chemical Communications.

Source Document DOI

Ángel Martín Pendás (1998). Ions in crystals: the topology of the electron density in ionic materials. III. Geometry and ionic radii. The Journal of Physical Chemistry B.

Miguel A. Montes-Morán, J. Angel Menéndez, Enrique Fuente, Dimas Suárez (1998). Contribution of the basal planes to carbon basicity: An ab initio study of the H(3)O(+)-pi interaction in cluster models. Journal of Physical Chemistry B.

Source Document DOI

Tino Fernández, Dimas Suárez, José A. Sordo, Frédéric Monnat, Elena Roversi, Antonio Estrella De Castro, Kurt Schenk, Pierre Vogel (1998). Competition between hetero-Diels-Alder and cheletropic addition of sulfur dioxide. Theoretical and experimental substituent effects on the relative stability of 3,6-dihydro-1,2-oxathiin-2-oxides (sultines) and 2,5-dihydrothiophene-1,1-dioxides (sulfolenes). Anomeric effects in sultine and 6-substituted derivatives. Journal of Organic Chemistry.

Source Document DOI

Aurora Costales Castro (1998). Atomistic calculations of dopant binding energies in ZnGeP2. Infrared Applications of Semiconductors Ii.

A. Martín Pendás, J. M. Recio, E. Francisco, V. Luaña (1997). Universal-binding-energy relations across the rock-salt–cesium chloride phase transition in alkali halides. Phys. Rev. B.

Source Document DOI

Dimas Suárez, Tomás L. Sordo (1997). Theoretical study of the zwittazido cleavage of 4-azido-2-pyrrolinones: The role of solvent and substituents. Journal of the American Chemical Society.

Source Document DOI

Víctor Luaña, Aurora Costales Castro, A.Martín Pendás, M. Flórez, Víctor M. García Fernández (1997). Structural and chemical stability of halide perovskites. Solid State Communications.

Source Document DOI

Ángel Martín Pendás (1997). Ions in crystals: The topology of the electron density in ionic materials. II. The cubic alkali halide perovskites. Physical Review B.

A. Martín Pendás, Aurora Costales Castro, Víctor Luaña (1997). Ions in crystals: The topology of the electron density in ionic materials. I. Fundamentals. Physical Review B.

Source Document DOI

Aurora Costales Castro (1997). Ions in crystals: The topology of the electron density in ionic materials .1. Fundamentals. Physical Review B.

Ravindra Pandey, Melvin C. Ohmer, A. Costales, J. M. Recio (1997). Atomistic calculations of dopant binding energies in ZnGeP2. Materials Research Society Symposium - Proceedings.

Source Document DOI

D. Suárez, T. L. Sordo (1997). Ab initio study of the H-2 elimination from CH2OH+, CH2NH2+, and CH2SH+. Journal of Physical Chemistry a.

Source Document DOI

Ángel Martín Pendás (1996). Thermodynamical properties of solids from microscopic theory: applications to MgF 2 and Al 2 O 3. Journal of Molecular Structure: THEOCHEM.

D. Suárez, J. A. Sordo, T. L. Sordo (1996). Theoretical analysis of the decomposition of episulfones. Journal of Physical Chemistry.

Source Document DOI

D. Su�rez, E. Iglesias, T. L. Sordo, J. A. Sordo (1996). Mechanism of cheletropic reactions of 1,3-dienes with sulfur dioxide. Journal of Physical Organic Chemistry.

Source Document DOI

R. Franco, M.A. Blanco, A. Martín Pendás, E. Francisco, J.M. Recio (1996). Atomistic simulation of the pressure-temperature-volume diagram in α-Al2O3. Solid State Communications.

Source Document DOI

D. Suárez, T. L. Sordo, J. A. Sordo (1996). Anomeric effect in 1,3-dioxole: A theoretical study. Journal of the American Chemical Society.

Source Document DOI

D. Suárez, R. López, J. González, T. L. Sordo, J. A. Sordo (1996). Ab initio study of the effect of CH ⋯ O hydrogen bonding on the exo/ endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide. International Journal of Quantum Chemistry.

Source Document DOI

M. I. Menéndez, D. Suárez, J. A. Sordo, T. L. Sordo (1995). THEORETICAL-STUDY OF THE GAS-PHASE ADDITION OF HF AND HCL TO ETHYLENE - ANALYSIS OF THE CATALYTIC ACTION OF DIMERIC HALIDES. Journal of Computational Chemistry.

Source Document DOI

R. Franco, J. M. Recio, A. Martín Pendas, E. Francisco, V. Luaña, L. Pueyo (1995). Theoretical study of the coordination of the Cr3+ ion in alpha-Al2O3. Radiation Effects and Defects in Solids.

Source Document DOI

V. Luaña, M. A. Blanco, M. Flórez, A. Martín Pendás, L. Pueyo (1995). Static simulations of Cu + centers in alkali halides. Radiation Effects and Defects in Solids.

Source Document DOI

A. Martín Pendás, J. M. Recio, M. Flórez, M. A. Blanco, E. Francisco (1995). Stability of B1 and B2 phases from electronic density topology considerations. Radiation Effects and Defects in Solids.

Source Document DOI

R. López, D. Suárez, M. F. Ruiz-López, J. González, J. A. Sordo, T. L. Sordo (1995). SOLVENT EFFECTS ON THE STEREOSELECTIVITY OF KETENE-IMINE CYCLOADDITION REACTIONS. Journal of the Chemical Society-Chemical Communications.

Source Document DOI

E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás (1995). Modeling the O 2 − - O 2 − interaction for atomistic simulations. Phys. Rev. B.

Source Document DOI

E. Francisco, J. M. Recio, A. Martín Pendás (1995). INFERENCE OF CRYSTAL PROPERTIES FROM CLUSTER MAGNITUDES. Journal of Chemical Physics.

Source Document DOI

Dimas Suárez, Emiliano Iglesias, Tomás L. Sordo, José A. Sordo (1995). HETERO-DIELS-ALDER ADDITIONS OF SULFUR-DIOXIDE TO 1,3-DIENES - A PROPOSAL FOR A NEW REACTIVE DIENE FROM AB-INITIO CALCULATIONS. Tetrahedron.

Source Document DOI

M. Flórez, J. M. Recio, A. Martín Pendás, E. Francisco, V. Luaña (1995). Energetics of the RbF+CaF2->RbCaF3 solid state reaction: A first-principles study. Radiation Effects and Defects in Solids.

Source Document DOI

E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás, L. Pueyo (1995). Effects of a quantum crystal potential on the derivation of electron gas interionic energies. Radiation Effects and Defects in Solids.

Source Document DOI

E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás, L. Pueyo (1995). Derivation of electron-gas interatomic potentials from quantum-mechanical descriptions of ions in crystals. Phys. Rev. B.

Source Document DOI

D. Suarez, T. L. Sordo, J. A. Sordo (1995). A COMPARATIVE-ANALYSIS OF THE MECHANISMS OF CHELETROPIC AND DIELS-ALDER REACTIONS OF 1,3-DIENES WITH SULFUR-DIOXIDE - KINETIC AND THERMODYNAMIC CONTROLS. Journal of Organic Chemistry.

Source Document DOI

A. Martín Pendás, J. M. Recio, M. Flórez, Víctor Luaña, M. Bermejo (1994). Static simulations of CaF 2 polymorphs. Phys. Rev. B.

Source Document DOI

D. Suárez, X. Assfeld, Javier González, M. F. Ruiz-López, T. L. Sordo, J. A. Sordo (1994). SOLVENT EFFECTS ON HETERO-DIELS-ALDER REACTIONS OF SULFUR-DIOXIDE WITH 1,3-DIENES. Journal of the Chemical Society-Chemical Communications.

Source Document DOI

A. Martín Pendás, V. Luaña, J. M. Recio, M. Flórez, E. Francisco, M. A. Blanco, L. N. Kantorovich (1994). Pressure-induced B1-B2 phase transition in alkali halides: General aspects from first-principles calculations.. Physical review. B, Condensed matter.

Source Document DOI

D. Suarez, J. Gonzalez, T. L. Sordo, J. A. Sordo (1994). AB-INITIO STUDY OF THE THERMAL AND LEWIS ACID-CATALYZED HETERO-DIELS-ALDER REACTIONS OF 1,3-BUTADIENE AND ISOPRENE WITH SULFUR-DIOXIDE. Journal of Organic Chemistry.

Source Document DOI

D. Suarez, T. L. Sordo, J. A. Sordo (1994). AB-INITIO STUDY OF THE LEWIS ACID-CATALYZED DIELS-ALDER REACTION OF SULFUR-DIOXIDE WITH ISOPRENE - REGIOSELECTIVITY AND STEREOSELECTIVITY. Journal of the American Chemical Society.

Source Document DOI

Víctor Luaña, Angel Martín Pendás, JoséManuel Recio, Evelio Francisco Miguélez, Margarita Bermejo (1993). Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program. Computer Physics Communications.

Source Document DOI

J. M. Recio, A. Martín Pendás, E. Francisco, M. Flórez, Víctor Luaña (1993). Low- and high-pressure ab initio equations of state for the alkali chlorides. Phys. Rev. B.

Source Document DOI

R. López, M.I. Menéndez, D. Suárez, T.L. Sordo, J.A. Sordo (1993). ANACAL - A PROGRAM TO CARRY OUT A CONFIGURATIONAL ANALYSIS OF THE WAVE-FUNCTION OF REACTIVE SYSTEMS. Computer Physics Communications.

Source Document DOI

J M Recio, E Francisco, M Florez, A Martin Pendas (1993). Ab initio pair potentials from quantum-mechanical atoms-in-crystals calculations. Journal of Physics: Condensed Matter.

Source Document DOI

A. Beltran, S. Bohm, A. Flores-Riveros, J. A. Igualada, G. Monros, J. Andres, V. Luana, A. Martin Pendas (1993). Ab initio cluster-in-the-lattice description of vanadium-doped zircon: analysis of the impurity centers in vanadium(4+)-doped zircon (ZrSiO4). J. Phys. Chem..

Source Document DOI

Evelio Francisco Miguélez (1992). THEORETICAL CALCULATION OF D-D SPECTRA IN IONIC-CRYSTALS. Quantum Mechanical Cluster Calculations in Solid State Studies.

Evelio Francisco Miguélez (1992). QUANTUM-MECHANICAL CLUSTER CALCULATIONS OF SOLIDS - THE ABINITIO PERTURBED ION METHOD. Cluster Models for Surface and Bulk Phenomena.

E. Francisco, A. Martín Pendás, W. H. Adams (1992). Generalized Huzinaga building‐block equations for nonorthogonal electronic groups: Relation to the Adams–Gilbert theory. The Journal of Chemical Physics.

Source Document DOI

Evelio Francisco Miguélez (1992). EXACT VERSUS TRUNCATED SPECTRALLY RESOLVED EXCHANGE IN ABINITIO CALCULATIONS. Journal of Chemical Physics.

A. Martín Pendás, E. Francisco, J. M. Recio (1992). Exact versus truncated spectrally resolved exchange in ab initio calculations. The Journal of Chemical Physics.

Source Document DOI

Evelio Francisco Miguélez (1992). ELECTRONIC-STRUCTURE AND ELECTRONIC EXCITATIONS OF SOLID NEON FROM AN ABINITIO ATOM-IN-THE-LATTICE APPROACH. Journal of Physical Chemistry.

A. Martin Pendas, E. Francisco, V. Luana, L. Pueyo (1992). Electronic structure and electronic excitations of solid neon from an ab initio atom-in-the-lattice approach. J. Phys. Chem..

Source Document DOI

Evelio Francisco Miguélez (1992). ABINITIO PERTURBED ION CALCULATIONS ON OXOPEROVSKITES AND FLUOROPEROVSKITES. Cluster Models for Surface and Bulk Phenomena.

J. M. Recio, V. Luaña, E. Francisco, L. Pueyo (1991). THEORETICAL D-D SPECTRUM OF CR3+MGO. Radiation Effects and Defects in Solids.

Source Document DOI

E. Francisco, L. Pueyo (1991). THEORETICAL COMPUTATION OF THE GYROMAGNETIC FACTOR FOR THE CR-3+ AND V-2+ IONS IN KMGF3. Radiation Effects and Defects in Solids.

Source Document DOI

Angel M. Pendás, Victor Luaña, L. Pueyo (1991). The theory of electronic separability and the properties of impurities and defects in ionic crystals. Radiation Effects and Defects in Solids.

Source Document DOI

A. Martriaan Pendás, E. Francisco (1991). Overlap, effective-potential, and projection-operator bicentric integrals over complex Slater-type orbitals. Physical Review A.

Source Document DOI

L. Pueyo, A. M. Pendás, J. M. Recio, E. Francisco, V. Luaña (1991). LOCAL WAVE-FUNCTIONS FOR MULTINEGATIVE IONS IN SOLIDS. Radiation Effects and Defects in Solids.

Source Document DOI

E. Francisco, L. Pueyo (1988). THEORETICAL SPIN-ORBIT-COUPLING CONSTANTS FOR 3D IONS IN CRYSTALS. Physical Review B.

Source Document DOI

Evelio Francisco Miguélez (1988). THE COULOMBIC LATTICE POTENTIAL OF IONIC COMPOUNDS - THE CUBIC PEROVSKITES. Journal of Chemical Education.

Evelio Francisco Miguélez (1987). THEORETICAL D-D SPECTRUM AND SPECTRAL PARAMETERS OF CRZ+(Z=1-4), MN-2+, AND V-2+ IN FLUORIDE LATTICES. Crystal Lattice Defects and Amorphous Materials.

Evelio Francisco Miguélez (1987). THEORETICAL CALCULATION OF EQUILIBRIUM GEOMETRIES OF 3D TRANSITION-METAL IONS IN FLUORIDE LATTICES. Crystal Lattice Defects and Amorphous Materials.

E. Francisco, L. Seijo, L. Pueyo (1987). REDUCTION OF ORBITAL SETS. Computer Physics Communications.

Source Document DOI

Evelio Francisco Miguélez (1987). ON THE RML DEPENDENCE OF THE COVALENCY IN OCTAHEDRAL HEXAFLUORIDES OF TRANSITION-METAL IONS. Crystal Lattice Defects and Amorphous Materials.

Evelio Francisco Miguélez (1987). ELECTRONIC DEFORMATION DENSITY MAPS FOR MANGANESE AND CHROMIUM HEXAFLUORIDE IONS. Journal De Chimie Physique Et De Physico-Chimie Biologique.

V. Luaña, G.Fernández Rodrigo, E. Francisco, L. Pueyo, M. Bermejo (1987). CORE PROJECTION EFFECTS IN NEAR-ABINITIO VALENCE CALCULATIONS .2. GROUND-STATE GEOMETRY OF OCTAHEDRAL CHROMIUM (CHROMIUM-I, CHROMIUM-II, CHROMIUM-III, AND CHROMIUM-IV) HEXAFLUORIDES. Journal of Solid State Chemistry.

Source Document DOI

E. Francisco, L. Seijo, L. Pueyo (1987). BASIS-SETS GENERATION - RELATION BETWEEN ADAMOWICZ AND THE MAXIMUM OVERLAP METHOD. International Journal of Quantum Chemistry.

Source Document DOI

E. Francisco, L. Pueyo (1987). ACCURATE CALCULATION OF SPIN-ORBIT-COUPLING CONSTANTS FOR 3D ATOMS AND IONS WITH EFFECTIVE CORE POTENTIALS AND REDUCED BASIS-SETS. Physical Review A.

Source Document DOI

Evelio Francisco Miguélez (1987). A NEW MODEL FOR THE CLUSTER-LATTICE INTERACTION IN CLUSTER-TYPE CALCULATIONS OF TRANSITION-METAL IONS IN CRYSTALS. Journal De Chimie Physique Et De Physico-Chimie Biologique.

Evelio Francisco Miguélez (1987). 3D-4S AND 3D-4P ELECTRONIC-TRANSITIONS IN M-2+-NAF AND M-2+-KMGF3 (M = V, CR, AND MN) - RESULTS OF A CLUSTER-MODEL CALCULATION. Journal De Chimie Physique Et De Physico-Chimie Biologique.

E. Francisco, L. Seijo, L. Pueyo (1986). THE MAXIMUM OVERLAP METHOD - A GENERAL AND EFFICIENT SCHEME FOR REDUCING BASIS-SETS - APPLICATION TO THE GENERATION OF APPROXIMATE AOS FOR THE 3D TRANSITION-METAL ATOMS AND IONS. Journal of Solid State Chemistry.

Source Document DOI