QTCOVI – Theoretical and Computational Chemistry

Assessment of Energy Effects Determining cis-trans Proline Isomerization in Dipeptides

Thu, 01 Jan 2026 00:00:00 +0000

Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory

Thu, 01 Jan 2026 00:00:00 +0000

Local spin of atoms in molecules: relation to electron localization and delocalization

Thu, 01 Jan 2026 00:00:00 +0000

On the impact of nuclear quantum effects on quantum chemical topology

Thu, 01 Jan 2026 00:00:00 +0000

A Homobimetallic Frustrated Lewis Pair Cobalt Catalyst for the Methanolysis of Hydrosilanes

Wed, 01 Jan 2025 00:00:00 +0000

A Survey of Contemporary Applications of Quantum Chemical Topology

Wed, 01 Jan 2025 00:00:00 +0000

Can we talk about ionic bonds in molecules? Yes, just as we do for covalent bonds

Wed, 01 Jan 2025 00:00:00 +0000

Disposable electrochemical aptasensor for rapid and selective vancomycin detection in clinical samples: Bridging affinity selection, computational modeling and clinical validation

Wed, 01 Jan 2025 00:00:00 +0000

Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine

Wed, 01 Jan 2025 00:00:00 +0000

Enhancing the resonance light scattering of DNA by Be2+ ions and in combination with other metals

Wed, 01 Jan 2025 00:00:00 +0000

Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potential

Wed, 01 Jan 2025 00:00:00 +0000

Hemilability Modulation via Phosphane-Triazole Ligand Design: Impact on Catalytic Formic Acid Dehydrogenation

Wed, 01 Jan 2025 00:00:00 +0000

Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds

Wed, 01 Jan 2025 00:00:00 +0000

Linnett is Back: Chemical Bonding through the Lens of Born Maxima

Wed, 01 Jan 2025 00:00:00 +0000

Magnetic Superexchange and Mott Insulator Mechanisms in Cubic Perovskites: From First-Principles to Canonical Models

Wed, 01 Jan 2025 00:00:00 +0000

Metal–Ligand Cooperation in N–H Activation: Bridging Electron-Pushing Formalism and Energy Descriptors

Wed, 01 Jan 2025 00:00:00 +0000

Organocatalytic CS2 insertion into epoxides in neat conditions: a straightforward approach for the efficient synthesis of Di- and tri-thiocarbonates

Wed, 01 Jan 2025 00:00:00 +0000

Pentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Group

Wed, 01 Jan 2025 00:00:00 +0000

Real Space Partitioning of the First Hyperpolarizability

Wed, 01 Jan 2025 00:00:00 +0000

Refinement and Truncation of DNA Aptamers Based on Molecular Dynamics Simulations: Computational Protocol and Experimental Validation

Wed, 01 Jan 2025 00:00:00 +0000

Role of the Radical Character in Singlet Fission: An Ab Initio and Quantum Chemical Topology Analysis

Wed, 01 Jan 2025 00:00:00 +0000

Using topology for understanding your computational results

Wed, 01 Jan 2025 00:00:00 +0000

A Dynamical Density Field That Shows the Localizability of Electrons: The Exchange-Correlation Ehrenfest Force

Mon, 01 Jan 2024 00:00:00 +0000

An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors

Mon, 01 Jan 2024 00:00:00 +0000

Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions

Mon, 01 Jan 2024 00:00:00 +0000

Contact

Mon, 01 Jan 2024 00:00:00 +0000

critic2

Mon, 01 Jan 2024 00:00:00 +0000

About

critic2 is an open-source program for the topological analysis of scalar fields—most commonly the electron density—in both molecular and periodic (crystal) systems. It supports a wide range of quantum chemistry and plane-wave DFT codes as input sources.

Key capabilities include:

Critical point search — bonds, rings, and cages from any scalar field.
QTAIM integration — atomic charges, volumes, and multipole moments.
Delocalization indices — from promolecular or DFT-level densities.
NCI visualisation — reduced density gradient isosurfaces for non-covalent interaction analysis.
Crystal structure analysis — symmetry, powder diffraction, intermolecular interaction energies.

Citation

A. Otero-de-la-Roza, E. R. Johnson, V. Luaña, Comput. Phys. Commun. 185, 1007 (2014). A. Otero-de-la-Roza, M. A. Blanco, A. M. Pendás, V. Luaña, Comput. Phys. Commun. 180, 157 (2009).

Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculations

Mon, 01 Jan 2024 00:00:00 +0000

Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?

Mon, 01 Jan 2024 00:00:00 +0000

edf-omp

Mon, 01 Jan 2024 00:00:00 +0000

About

edf-omp computes Electron Number Distribution Functions (EDFs) — the probability distribution of finding n electrons in a QTAIM atomic basin. EDFs encode the full statistics of electron population fluctuations, giving direct access to:

Atomic mean electron populations (charges).
Electron localisation and delocalization indices.
Higher-order cumulants revealing multi-centre bonding and electron correlation.

The code is written in Fortran and parallelised with OpenMP, using LAPACK for the required linear algebra. It is designed for high-throughput calculations on large systems.

The compiled binary is also available at the companion GitHub Pages site.

Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine

Mon, 01 Jan 2024 00:00:00 +0000

Excited States, Catalysis & Biomolecules

Mon, 01 Jan 2024 00:00:00 +0000

Overview

Quantum Chemical Topology and IQA are not limited to ground-state molecules. We actively apply our methods to:

Excited-State Chemistry

Topological analysis of excited-state densities (natural transition orbitals, state-specific densities) reveals how electron rearrangement drives photochemical reactivity. IQA energy decomposition along excited-state reaction paths provides mechanistic insight inaccessible to MO-based approaches.

Homogeneous and Enzymatic Catalysis

IQA along reaction coordinates quantifies how the environment modulates the strengths of bonds being formed and broken. In enzymatic systems, QCT descriptors illuminate how the protein scaffold polarises and stabilises transition states.

Biomolecular Systems

We study hydrogen bond networks, halogen bonds, and π-stacking in DNA, proteins, and drug–receptor complexes using IQA and delocalization indices, complementing classical force-field analyses with a rigorous quantum mechanical perspective.

Collaborations

This line is developed in close collaboration with experimental and computational groups in Spain, the UK, France, Italy, Mexico, and Chile.

Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors

Mon, 01 Jan 2024 00:00:00 +0000

How electrons still guard the space: Electron number distribution functions based on QTAIM∩ELF intersections

Mon, 01 Jan 2024 00:00:00 +0000

Interacting Quantum Atoms (IQA)

Mon, 01 Jan 2024 00:00:00 +0000

Overview

The Interacting Quantum Atoms (IQA) methodology, developed in our group, partitions the total electronic energy of a molecule rigorously into intra-atomic self-energies and pairwise inter-atomic interaction energies. Each inter-atomic interaction is further decomposed into classical electrostatics and quantum exchange–correlation contributions.

Because IQA is grounded in the QTAIM atomic partition, it is invariant to orbital transformations and does not depend on any reference state or arbitrary choices of localisation. This makes IQA particularly valuable for:

Comparing bonding across different molecular environments and bond types.
Tracking energy changes along reaction coordinates and conformational changes.
Establishing connections between bond strength and electron delocalisation.

IQA and Bond Orders

A central result of IQA analysis is the relationship between the inter-atomic exchange–correlation energy V_XC(A,B) and the classical bond order between atoms A and B. The delocalization index δ(A,B)—the number of electron pairs shared between basins—provides an orbital-invariant bond order.

Applications

IQA has been applied in our group to:

Hydrogen and halogen bonds
Metal–ligand bonding in transition metal complexes
π-stacking and non-covalent interactions
Reaction mechanisms and transition state analysis

Linnett is back: understanding chemical bonds through the lens of Born maxima

Mon, 01 Jan 2024 00:00:00 +0000

Machine Learning & Neural Network Potentials

Mon, 01 Jan 2024 00:00:00 +0000

Overview

Machine learning is transforming computational chemistry, and we are harnessing it in two complementary ways:

IQA-Informed Neural Network Potentials

Classical machine-learned interatomic potentials (NNPs) are trained on total energies and forces, but lack chemical interpretability. We develop NNPs informed by IQA energy components (self-energies and interaction energies), resulting in potentials that:

Decompose into physically meaningful atomic and pairwise contributions.
Transfer more reliably to out-of-distribution chemical environments.
Naturally encode the correct physics of bonding interactions.

Topological Descriptors as ML Features

QTAIM atomic properties and IQA energy components serve as physically motivated features for machine learning models targeting molecular properties, reaction barriers, and drug–target binding affinities.

Deep Learning for Electron Density

We explore the use of deep learning models to predict electron densities directly, enabling rapid computation of topological properties for large molecular datasets.

Codes & Tools

Our ML work builds on open-source frameworks (PyTorch, JAX) and is integrated with our in-house topological analysis codes.

MM2SF

Mon, 01 Jan 2024 00:00:00 +0000

About

MM2SF automatically generates optimised Atom-Centred Symmetry Functions (ACSFs) for use as descriptors in neural network interatomic potentials. Given a molecular dynamics trajectory or normal-mode sampling, it applies a Gaussian Mixture Model (GMM) to decompose the chemical space into well-defined clusters, then selects symmetry function parameters that accurately describe each region.

Supported symmetry function types:

Two-body (radial) — G^rad
Three-body (angular) — G^ang (modified functional form)

Installation

pip install git+https://github.com/m-gallegos/MM2SF.git

Or from a downloaded zip:

pip install MM2SF-main.zip

NNAIMQ

Mon, 01 Jan 2024 00:00:00 +0000

About

NNAIMQ predicts QTAIM (Bader) partial charges for C, H, O and N atoms in neutral, singlet-spin gas-phase organic and biological molecules. It comprises four Artificial Neural Networks (one per element) fitted to high-quality quantum chemical data.

Key features:

High-accuracy QTAIM charges without running a full topological analysis.
Supports standard .xyz geometry files as input.
Compatible with x86-64 and ARM (Apple M1) processors.

Requirements

Python ≥ 3.7.3
keras, matplotlib, numpy, pandas, seaborn, tensorflow

Usage

cd code/
python nnaimq.py input

where input is a plain-text file listing the .xyz geometry files to process.

People

Mon, 01 Jan 2024 00:00:00 +0000

PROMOLDEN

Mon, 01 Jan 2024 00:00:00 +0000

About

PROMOLDEN is our in-house code for the topological analysis of scalar fields derived from the electron density and pair density. It implements:

QTAIM basin integration — atomic charges, volumes, and energies from IQA.
IQA energy decomposition — intra-atomic self-energies and inter-atomic electrostatic/exchange–correlation interactions.
Delocalization and localisation indices — bond orders from the electron pair density.
Non-covalent interaction (NCI) index — identification and visualisation of van der Waals, hydrogen bond, and steric interaction regions.
Electron localisation function (ELF) — topological analysis of electron pairing.

Availability

PROMOLDEN is available for academic use upon request to the PI. Please contact ampendas@uniovi.es to obtain the code and documentation.

Citation

If you use PROMOLDEN in published work, please cite:

Á. Martín Pendás, E. Francisco, PROMOLDEN: A QTAIM/IQA code, University of Oviedo, 2021.

Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum‐chemical calculations

Mon, 01 Jan 2024 00:00:00 +0000

Quantum Chemical Topology

Mon, 01 Jan 2024 00:00:00 +0000

Overview

Quantum Chemical Topology (QCT) encompasses a family of methods that use the topology of scalar fields derived from the electron density—such as the gradient of ρ(r), the electron localisation function (ELF), or the non-covalent interaction (NCI) index—to partition molecular space into chemically meaningful regions (atoms, bonds, rings, cages).

The cornerstone of QCT is Bader’s Quantum Theory of Atoms in Molecules (QTAIM), which defines atoms as basin-like regions bounded by zero-flux surfaces of the electron density gradient. Critical points of ρ(r) identify bond, ring, and cage features, while integrated atomic properties (charge, kinetic energy, volume) carry well-defined quantum mechanical meaning.

Our Contributions

Development of PROMOLDEN, a high-performance code for topological analysis of electron densities and pair densities.
Systematic study of basin properties and their relationship to bonding descriptors.
Extension of QCT frameworks to pair and reduced density matrices.

Key References

Selected publications from the group on quantum chemical topology are listed in the Publications section.

Radical revelations: the pnictogen effect in linear acetylenes

Mon, 01 Jan 2024 00:00:00 +0000

Real-Space Electron Correlation Descriptors

Mon, 01 Jan 2024 00:00:00 +0000

Overview

A key insight driving our research is that the statistics of the electron number distribution in real-space atomic basins contain rich information about electron correlation and chemical bonding.

By computing the probability of finding n electrons in basin Ω, we obtain:

The average electron population N(Ω) — the QTAIM atomic charge.
The variance — a measure of electron fluctuation and localisation.
The delocalization index δ(A,B) — the covariance of electron populations between basins A and B, providing an orbital-invariant bond order.
Higher-order cumulants — sensitive to multi-centre bonding and electron correlation beyond mean-field.

Non-Covalent Interactions

We use delocalization indices, variance maps, and IQA inter-atomic energies to characterise and classify non-covalent interactions (hydrogen bonds, halogen bonds, van der Waals, π–π stacking) without reference to molecular orbitals.

Beyond DFT

Our descriptors are applicable with any level of theory (HF, DFT, CISD, CCSD, CASSCF, Quantum Monte Carlo), allowing direct assessment of the effect of electron correlation on bonding descriptors.

Reply to: An approach to the resolution of the dispute on collective atomic interactions

Mon, 01 Jan 2024 00:00:00 +0000

SchNet4AIM

Mon, 01 Jan 2024 00:00:00 +0000

About

SchNet4AIM is a code designed to train SchNet deep-learning models on atomic (1-body) and pairwise (2-body) properties formulated within the Quantum Theory of Atoms in Molecules (QTAIM). It is built as a targeted modification of SchNetPack, retaining only the components relevant for 1p/2p property training.

Key features:

Train on atomic (charges, energies, volumes) or pairwise (delocalization indices, IQA interaction energies) QTAIM properties.
Supports JSON and ASE-SQLite database formats.
Runs on CPU and GPU (GPU recommended for speed).

Installation

git clone https://github.com/QTCOVI/SchNet4AIM.git
cd SchNet4AIM
pip install -r requirements.txt

Atoms in molecules in real space: a fertile field for chemical bonding

Sun, 01 Jan 2023 00:00:00 +0000

Calculation of the ELF in the excited state with single-determinant methods

Sun, 01 Jan 2023 00:00:00 +0000

Cobalt-catalysed nucleophilic fluorination in organic carbonates

Sun, 01 Jan 2023 00:00:00 +0000

Decomposition of solid C60–indene adducts by retro Diels Alder reaction – A kinetic and thermodynamic study

Sun, 01 Jan 2023 00:00:00 +0000

Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges

Sun, 01 Jan 2023 00:00:00 +0000

Exploring the Potential Energy Surface of Pt6 Sub-Nano Clusters Deposited over Graphene

Sun, 01 Jan 2023 00:00:00 +0000

NNAIMGUI

Sun, 01 Jan 2023 00:00:00 +0000

About

NNAIMGUI (M. Gallegos, University of Oviedo, 2023) is a code for the prediction and visualisation of atomic properties using feed-forward neural network (FFNN) models. It ships with the built-in NNAIMQ model for predicting QTAIM charges of gas-phase neutral singlet molecules containing C, H, O and N atoms, and supports user-supplied custom models for any atomic property of interest.

Key features:

Graphical user interface for non-expert users, plus command-line mode.
Built-in charge equilibration to enforce molecular electroneutrality (13 algorithms included).
Supports user-defined FFNN models for any atomic property.
Compatible with Linux and Windows.

Installation

pip install git+https://github.com/m-gallegos/NNAIMGUI.git

Citation

M. Gallegos et al., J. Chem. Inf. Model. (2023). https://doi.org/10.1021/acs.jcim.3c00597

Reply to: On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds

Sun, 01 Jan 2023 00:00:00 +0000

The Ehrenfest force field: A perspective based on electron density functions

Sun, 01 Jan 2023 00:00:00 +0000

Wave function analyses of scandium-doped aluminium clusters, AlnSc (n = 1–24), and their CO2 fixation abilities

Sun, 01 Jan 2023 00:00:00 +0000

A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives

Sat, 01 Jan 2022 00:00:00 +0000

A real space picture of the role of steric effects in SN2 reactions

Sat, 01 Jan 2022 00:00:00 +0000

Amphiphilic cyclodextrins: Dimerization and diazepam binding explored by molecular dynamics simulations

Sat, 01 Jan 2022 00:00:00 +0000

Atomic shell structure from Born probabilities: Comparison to other shell descriptors and persistence in molecules

Sat, 01 Jan 2022 00:00:00 +0000

Collective interactions among organometallics are exotic bonds hidden on lab shelves

Sat, 01 Jan 2022 00:00:00 +0000

Cover and Cover Story - Organics, Volume 3, Issue 4 (December 2022)

Sat, 01 Jan 2022 00:00:00 +0000

Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?

Sat, 01 Jan 2022 00:00:00 +0000

Kinetics and Thermodynamics of the Diels-Alder Addition to Fullerenes

Sat, 01 Jan 2022 00:00:00 +0000

Localization and Delocalization in Solids from Electron Distribution Functions

Sat, 01 Jan 2022 00:00:00 +0000

NNAIMQ: A neural network model for predicting QTAIM charges

Sat, 01 Jan 2022 00:00:00 +0000

Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules

Sat, 01 Jan 2022 00:00:00 +0000

Partition of the electronic energy of the PM7 method via the interacting quantum atoms approach

Sat, 01 Jan 2022 00:00:00 +0000

pH-dependent structural changes of arsenic oxoacids in solution and solid phase: Raman spectrometry and computational studies

Sat, 01 Jan 2022 00:00:00 +0000

QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach

Sat, 01 Jan 2022 00:00:00 +0000

Questioning the orbital picture of magnetic spin coupling: a real space alternative

Sat, 01 Jan 2022 00:00:00 +0000

Speciation of organoarsenicals in aqueous solutions by Raman spectrometry and quantum chemical calculations

Sat, 01 Jan 2022 00:00:00 +0000

Stronger-together: the cooperativity of aurophilic interactions

Sat, 01 Jan 2022 00:00:00 +0000

The role of references and the elusive nature of the chemical bond

Sat, 01 Jan 2022 00:00:00 +0000

Theoretical Study on the Diels–Alder Reaction of Fullerenes: Analysis of Isomerism, Aromaticity, and Solvation

Sat, 01 Jan 2022 00:00:00 +0000

Toward Reliable and Insightful Entropy Calculations on Flexible Molecules

Sat, 01 Jan 2022 00:00:00 +0000

A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy

Fri, 01 Jan 2021 00:00:00 +0000

Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach

Fri, 01 Jan 2021 00:00:00 +0000

Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**

Fri, 01 Jan 2021 00:00:00 +0000

Energetics of Electron Pairs in Electrophilic Aromatic Substitutions

Fri, 01 Jan 2021 00:00:00 +0000

Implementation of the interacting quantum atom energy decomposition using the CASPT2 method

Fri, 01 Jan 2021 00:00:00 +0000

Influence of charge configuration on substrate binding to SARS-CoV-2 main protease

Fri, 01 Jan 2021 00:00:00 +0000

Interacting Quantum Atoms Method for Crystalline Solids

Fri, 01 Jan 2021 00:00:00 +0000

Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning

Fri, 01 Jan 2021 00:00:00 +0000

Local spin and open quantum systems: clarifying misconceptions, unifying approaches

Fri, 01 Jan 2021 00:00:00 +0000

New models involving quantum chemical parameters for assessing the chromatographic retention process

Fri, 01 Jan 2021 00:00:00 +0000

On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds

Fri, 01 Jan 2021 00:00:00 +0000

Questioning the orbital picture of magnetic spin coupling: a real space alternative

Fri, 01 Jan 2021 00:00:00 +0000

The nature of the intermolecular interaction in (H2X)2 (X = O, S, Se)

Fri, 01 Jan 2021 00:00:00 +0000

Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A

Fri, 01 Jan 2021 00:00:00 +0000

Understanding Topological Insulators in Real Space

Fri, 01 Jan 2021 00:00:00 +0000

Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decomposition

Wed, 01 Jan 2020 00:00:00 +0000

Aptamers targeting protein-specific glycosylation in tumor biomarkers: general selection, characterization and structural modeling

Wed, 01 Jan 2020 00:00:00 +0000

Bond Order Densities in Real Space

Wed, 01 Jan 2020 00:00:00 +0000

Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination

Wed, 01 Jan 2020 00:00:00 +0000

Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy

Wed, 01 Jan 2020 00:00:00 +0000

Electronegativity equalization: taming an old problem with new tools

Wed, 01 Jan 2020 00:00:00 +0000

Front Cover: Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions (ChemPhysChem 3/2020)

Wed, 01 Jan 2020 00:00:00 +0000

Front Cover: Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer (Chem. Eur. J. 71/2020)

Wed, 01 Jan 2020 00:00:00 +0000

Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators

Wed, 01 Jan 2020 00:00:00 +0000

Interacting Quantum Atoms—A Review

Wed, 01 Jan 2020 00:00:00 +0000

Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions

Wed, 01 Jan 2020 00:00:00 +0000

Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approaches

Wed, 01 Jan 2020 00:00:00 +0000

Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer

Wed, 01 Jan 2020 00:00:00 +0000

SARS-CoV-2 Main Protease: A Molecular Dynamic Study

Wed, 01 Jan 2020 00:00:00 +0000

SARS-CoV-2 Main Protease: A Molecular Dynamics Study

Wed, 01 Jan 2020 00:00:00 +0000

A chemical theory of topological insulators

Tue, 01 Jan 2019 00:00:00 +0000

A first step towards quantum energy potentials of electron pairs

Tue, 01 Jan 2019 00:00:00 +0000

Affinity Calculations of Cyclodextrin Host–Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods

Tue, 01 Jan 2019 00:00:00 +0000

Anti-ohmic single molecule electron transport: is it feasible?

Tue, 01 Jan 2019 00:00:00 +0000

Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

Tue, 01 Jan 2019 00:00:00 +0000

Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space

Tue, 01 Jan 2019 00:00:00 +0000

Electron-pair bonding in real space. Is the charge-shift family supported?

Tue, 01 Jan 2019 00:00:00 +0000

Exotic Bonding Regimes Uncovered in Excited States

Tue, 01 Jan 2019 00:00:00 +0000

Fluorine conformational effects characterized by energy decomposition analysis

Tue, 01 Jan 2019 00:00:00 +0000

Mimicking Enzymes: Asymmetric Induction inside a Carbamate-Based Steroidal Cleft

Tue, 01 Jan 2019 00:00:00 +0000

On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds

Tue, 01 Jan 2019 00:00:00 +0000

On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids

Tue, 01 Jan 2019 00:00:00 +0000

Partition of electronic excitation energies: the IQA/EOM-CCSD method

Tue, 01 Jan 2019 00:00:00 +0000

Quantum Chemical Topology as a Theory of Open Quantum Systems

Tue, 01 Jan 2019 00:00:00 +0000

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

Tue, 01 Jan 2019 00:00:00 +0000

Tetrel Interactions from an Interacting Quantum Atoms Perspective

Tue, 01 Jan 2019 00:00:00 +0000

Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-HB Datasets for Noncovalent Interactions.

Mon, 01 Jan 2018 00:00:00 +0000

Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools

Mon, 01 Jan 2018 00:00:00 +0000

Dative and Electron‐Sharing Bonding in C2F4

Mon, 01 Jan 2018 00:00:00 +0000

Decoding real space bonding descriptors in valence bond language

Mon, 01 Jan 2018 00:00:00 +0000

From quantum fragments to Lewis structures: electron counting in position space

Mon, 01 Jan 2018 00:00:00 +0000

Halogen Bonds in Clathrate Cages: A Real Space Perspective

Mon, 01 Jan 2018 00:00:00 +0000

Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions

Mon, 01 Jan 2018 00:00:00 +0000

Quantitative Electron Delocalization in Solids from Maximally Localized Wannier Functions

Mon, 01 Jan 2018 00:00:00 +0000

Quantum Chemical Topology as a Theory of Open Quantum Systems

Mon, 01 Jan 2018 00:00:00 +0000

Real space bond orders are energetic descriptors

Mon, 01 Jan 2018 00:00:00 +0000

Real‐Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength

Mon, 01 Jan 2018 00:00:00 +0000

Revitalizing the concept of bond order through delocalization measures in real space

Mon, 01 Jan 2018 00:00:00 +0000

Stability and trans Influence in Fluorinated Gold(I) Coordination Compounds

Mon, 01 Jan 2018 00:00:00 +0000

A multipolar approach to the interatomic covalent interaction energy

Sun, 01 Jan 2017 00:00:00 +0000

An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.

Sun, 01 Jan 2017 00:00:00 +0000

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective

Sun, 01 Jan 2017 00:00:00 +0000

Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex

Sun, 01 Jan 2017 00:00:00 +0000

Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde

Sun, 01 Jan 2017 00:00:00 +0000

Cover Feature: Where Does Electron Correlation Lie? Some Answers from a Real Space Partition (ChemPhysChem 24/2017)

Sun, 01 Jan 2017 00:00:00 +0000

Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations

Sun, 01 Jan 2017 00:00:00 +0000

Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques

Sun, 01 Jan 2017 00:00:00 +0000

Hydrogen-Bond Weakening through π Systems: Resonance-Impaired Hydrogen Bonds (RIHB)

Sun, 01 Jan 2017 00:00:00 +0000

Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes

Sun, 01 Jan 2017 00:00:00 +0000

Molecular dynamics studies of matrix metalloproteases

Sun, 01 Jan 2017 00:00:00 +0000

Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density

Sun, 01 Jan 2017 00:00:00 +0000

Structural effects of trifluoromethylation and fluorination in gold(i) BIPHEP fluorothiolates

Sun, 01 Jan 2017 00:00:00 +0000

The bifunctional catalytic role of water clusters in the formation of acid rain

Sun, 01 Jan 2017 00:00:00 +0000

Where Does Electron Correlation Lie? Some Answers from a Real Space Partition

Sun, 01 Jan 2017 00:00:00 +0000

π-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i)

Sun, 01 Jan 2017 00:00:00 +0000

Decay Rate of Correlated Real-Space Delocalization Measures: Insights into Chemical Bonding and Mott Transitions from Hydrogen Chains

Fri, 01 Jan 2016 00:00:00 +0000

Decay rate of real space delocalization measures: a comparison between analytical and test systems

Fri, 01 Jan 2016 00:00:00 +0000

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities

Fri, 01 Jan 2016 00:00:00 +0000

Emergent Scalar and Vector Fields in Quantum Chemical Topology

Fri, 01 Jan 2016 00:00:00 +0000

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

Fri, 01 Jan 2016 00:00:00 +0000

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects.

Fri, 01 Jan 2016 00:00:00 +0000

Hydrogen bond cooperativity and anticooperativity within the water hexamer.

Fri, 01 Jan 2016 00:00:00 +0000

Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach

Fri, 01 Jan 2016 00:00:00 +0000

Role of the Protonation State on the Structure and Dynamics of Albumin

Fri, 01 Jan 2016 00:00:00 +0000

The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective

Fri, 01 Jan 2016 00:00:00 +0000

Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulations

Fri, 01 Jan 2016 00:00:00 +0000

A view of covalent and ionic bonding from Maximum Probability Domains

Thu, 01 Jan 2015 00:00:00 +0000

An energy partition method based on localized molecular orbitals

Thu, 01 Jan 2015 00:00:00 +0000

An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in M-2(CO)(8) (n) Systems

Thu, 01 Jan 2015 00:00:00 +0000

Direct methods for computing single-molecule entropies from molecular simulations

Thu, 01 Jan 2015 00:00:00 +0000

Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory

Thu, 01 Jan 2015 00:00:00 +0000

Efficient algorithms for Hirshfeld-I charges.

Thu, 01 Jan 2015 00:00:00 +0000

Extensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical Peptide

Thu, 01 Jan 2015 00:00:00 +0000

Molecular Modeling of Bioorganometallic Compounds: Thermodynamic Properties of Molybdocene-Glutathione Complexes and Mechanism of Peptide Hydrolysis

Thu, 01 Jan 2015 00:00:00 +0000

One-electron images in real space: Natural adaptive orbitals

Thu, 01 Jan 2015 00:00:00 +0000

Preface to the Special Issue on “Understanding structure and reactivity from topology and beyond”

Thu, 01 Jan 2015 00:00:00 +0000

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.

Thu, 01 Jan 2015 00:00:00 +0000

Six questions on topology in theoretical chemistry

Thu, 01 Jan 2015 00:00:00 +0000

The Rotational Barrier of Ethane and Some of its Hexasubstituted Derivatives in Terms of the Forces acting on the Electron Distribution

Thu, 01 Jan 2015 00:00:00 +0000

Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compounds

Thu, 01 Jan 2015 00:00:00 +0000

A Combined Semiempirical and DFT Computational Protocol for Studying Bioorganometallic Complexes: Application to Molybdocene-Cysteine Complexes

Wed, 01 Jan 2014 00:00:00 +0000

An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

Wed, 01 Jan 2014 00:00:00 +0000

An Integrated Computational and Experimental Approach to Gaining Selectivity for MMP-2 within the Gelatinase Subfamily

Wed, 01 Jan 2014 00:00:00 +0000

Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules

Wed, 01 Jan 2014 00:00:00 +0000

Electron number distribution functions from molecular wavefunctions. Version 2

Wed, 01 Jan 2014 00:00:00 +0000

On the Interpretation of Domain averaged Fermi hole analyses for correlated wavefunctions

Wed, 01 Jan 2014 00:00:00 +0000

On the stability of some analytically solvable maximum probability domains

Wed, 01 Jan 2014 00:00:00 +0000

Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations

Wed, 01 Jan 2014 00:00:00 +0000

A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants

Tue, 01 Jan 2013 00:00:00 +0000

CENCALC: A Computational Tool for Conformational Entropy Calculations from Molecular Simulations

Tue, 01 Jan 2013 00:00:00 +0000

Chemical Interactions and Spin Structure in (O 2 ) 4 : Implications for the ε-O 2 Phase

Tue, 01 Jan 2013 00:00:00 +0000

Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs

Tue, 01 Jan 2013 00:00:00 +0000

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

Tue, 01 Jan 2013 00:00:00 +0000

Insights into the hydrolytic chemistry of molybdocene dichloride based on a theoretical mechanistic study

Tue, 01 Jan 2013 00:00:00 +0000

Perspectives for quantum chemical topology in crystallography

Tue, 01 Jan 2013 00:00:00 +0000

Progress towards water-soluble triazole-based selective MMP-2 inhibitors

Tue, 01 Jan 2013 00:00:00 +0000

Theoretical Simulation of AlN Nanobelts and Nanorings

Tue, 01 Jan 2013 00:00:00 +0000

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

Tue, 01 Jan 2013 00:00:00 +0000

Alternative Interdomain Configurations of the Full-Length MMP-2 Enzyme Explored by Molecular Dynamics Simulations

Sun, 01 Jan 2012 00:00:00 +0000

Bonding between strongly repulsive metal atoms: an oxymoron made real in a confined space of endohedral metallofullerenes

Sun, 01 Jan 2012 00:00:00 +0000

ChemInform Abstract: Bonding Between Strongly Repulsive Metal Atoms: An Oxymoron Made Real in a Confined Space of Endohedral Metallofullerenes

Sun, 01 Jan 2012 00:00:00 +0000

Correction to “Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules”

Sun, 01 Jan 2012 00:00:00 +0000

Electron Density and Chemical Bonding II Theoretical Charge Density Studies Foreword

Sun, 01 Jan 2012 00:00:00 +0000

Multibody local approximation: Application to conformational entropy calculations on biomolecules

Sun, 01 Jan 2012 00:00:00 +0000

Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules

Sun, 01 Jan 2012 00:00:00 +0000

The Basicity of Carbons

Sun, 01 Jan 2012 00:00:00 +0000

The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule

Sun, 01 Jan 2012 00:00:00 +0000

Theoretical Study of the Oxidation of Histidine by Singlet Oxygen

Sun, 01 Jan 2012 00:00:00 +0000

Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies

Sat, 01 Jan 2011 00:00:00 +0000

Beyond Standard Charge Density Topological Analyses

Sat, 01 Jan 2011 00:00:00 +0000

Electron number distribution functions with iterative Hirshfeld atoms

Sat, 01 Jan 2011 00:00:00 +0000

Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations

Sat, 01 Jan 2011 00:00:00 +0000

Generalized electron number distribution functions: real space versus orbital space descriptions

Sat, 01 Jan 2011 00:00:00 +0000

Is a more predictable QTAIM possible?

Sat, 01 Jan 2011 00:00:00 +0000

Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

Sat, 01 Jan 2011 00:00:00 +0000

Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)-peptide complexes

Sat, 01 Jan 2011 00:00:00 +0000

Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls

Sat, 01 Jan 2011 00:00:00 +0000

The Nature of the Interaction of Organoselenium Molecules with Diiodine

Sat, 01 Jan 2011 00:00:00 +0000

Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

Fri, 01 Jan 2010 00:00:00 +0000

ChemInform Abstract: Chemical Bonding in Group III Nitrides.

Fri, 01 Jan 2010 00:00:00 +0000

ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The MgF2 Molecule

Fri, 01 Jan 2010 00:00:00 +0000

Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm

Fri, 01 Jan 2010 00:00:00 +0000

Interdomain Conformations in the Full-Length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations Using pyDock

Fri, 01 Jan 2010 00:00:00 +0000

Ketone-Alcohol Hydrogen-Transfer Equilibria: Is the Biooxidation of Halohydrins Blocked?

Fri, 01 Jan 2010 00:00:00 +0000

Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculations

Fri, 01 Jan 2010 00:00:00 +0000

Strong In Vitro Activities of Two New Rifabutin Analogs against Multidrug-Resistant Mycobacterium tuberculosis

Fri, 01 Jan 2010 00:00:00 +0000

Theoretical study of small clusters of indium oxide: InO, In2O, InO2, In2O2

Fri, 01 Jan 2010 00:00:00 +0000

Understanding Regioselective Cleavage in Peptide Hydrolysis by a Palladium(II) Aqua Complex: A Theoretical Point of View

Fri, 01 Jan 2010 00:00:00 +0000

A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space

Thu, 01 Jan 2009 00:00:00 +0000

Bases for Understanding Polymerization under Pressure: The Practical Case of CO2

Thu, 01 Jan 2009 00:00:00 +0000

Bond metallicity of materials from real space charge density distributions

Thu, 01 Jan 2009 00:00:00 +0000

Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals.

Thu, 01 Jan 2009 00:00:00 +0000

Critic: a new program for the topological analysis of solid-state electron densities

Thu, 01 Jan 2009 00:00:00 +0000

Molecular dynamics and quantum mechanical calculations on the mononuclear zinc-beta-lactamase from Bacillus cereus: Protonation state of the active site and imipenem binding

Thu, 01 Jan 2009 00:00:00 +0000

Steric Repulsions, Rotation Barriers, and Stereoelectronic Effects: A Real Space Perspective

Thu, 01 Jan 2009 00:00:00 +0000

Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide

Thu, 01 Jan 2009 00:00:00 +0000

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

Thu, 01 Jan 2009 00:00:00 +0000

Universal compressibility behaviour of ions in ionic crystals

Thu, 01 Jan 2009 00:00:00 +0000

Using Pseudopotentials within the Interacting Quantum Atoms Approach

Thu, 01 Jan 2009 00:00:00 +0000

Buckling in wurtzite-like AlN nanostructures and crystals: Why nano can be different

Tue, 01 Jan 2008 00:00:00 +0000

EDF: Computing electron number probability distribution functions in real space from molecular wave functions

Tue, 01 Jan 2008 00:00:00 +0000

Electron–electron interactions between ELF basins

Tue, 01 Jan 2008 00:00:00 +0000

Entropic Control of the Relative Stability of Triple-helical Collagen Peptide Models

Tue, 01 Jan 2008 00:00:00 +0000

From the X-ray Compact Structure to the Elongated Form of the Full-Length MMP-2 Enzyme in Solution: A Molecular Dynamics Study

Tue, 01 Jan 2008 00:00:00 +0000

How electron localization function quantifies and pictures chemical changes in a solid: The B3 -> B1 pressure induced phase transition in BeO

Tue, 01 Jan 2008 00:00:00 +0000

Molecular dynamics simulations of the active matrix metalloproteinase-2: Positioning of the N-terminal fragment and binding of a small peptide substrate

Tue, 01 Jan 2008 00:00:00 +0000

Monoligand Zn(II) complexes: Ab initio benchmark calculations and comparison with density functional theory methodologies

Tue, 01 Jan 2008 00:00:00 +0000

Peptide hydrolysis catalyzed by matrix metalloproteinase 2: A computational study

Tue, 01 Jan 2008 00:00:00 +0000

Ring opening at N1-C2 bond of azetidin-2-ones by a molybdenum hydroxo-carbonyl complex: evidence from a computational study

Tue, 01 Jan 2008 00:00:00 +0000

Theoretical simulation of AIN nanocrystals

Tue, 01 Jan 2008 00:00:00 +0000

Useful applications of the electron localization function in high-pressure crystal chemistry

Tue, 01 Jan 2008 00:00:00 +0000

An electron number distribution view of chemical bonds in real space

Mon, 01 Jan 2007 00:00:00 +0000

Bond Paths as Privileged Exchange Channels

Mon, 01 Jan 2007 00:00:00 +0000

Charge transfer, chemical potentials, and the nature of functional groups: answers from quantum chemical topology

Mon, 01 Jan 2007 00:00:00 +0000

Comparison of direct and flow integration based charge density population analyses

Mon, 01 Jan 2007 00:00:00 +0000

Electron number probability distributions for correlated wave functions

Mon, 01 Jan 2007 00:00:00 +0000

Molecular dynamics simulations of matrix metalloproteinase 2: Role of the structural metal ions

Mon, 01 Jan 2007 00:00:00 +0000

Pauling Resonant Structures in Real Space through Electron Number Probability Distributions

Mon, 01 Jan 2007 00:00:00 +0000

Spatial localization, correlation, and statistical dependence of electrons in atomic domains: The and states of H2

Mon, 01 Jan 2007 00:00:00 +0000

Spin resolved electron number distribution functions: How spins couple in real space

Mon, 01 Jan 2007 00:00:00 +0000

Topology and Properties of the Electron Density in Solids

Mon, 01 Jan 2007 00:00:00 +0000

Unusual substituent effects on the bonding of iminoboranes

Mon, 01 Jan 2007 00:00:00 +0000

A computational study of the deacylation mechanism of human butyrylcholinesterase

Sun, 01 Jan 2006 00:00:00 +0000

A Molecular Energy Decomposition Scheme for Atoms in Molecules

Sun, 01 Jan 2006 00:00:00 +0000

Assessing the protonation state of drug molecules: The case of aztreonam

Sun, 01 Jan 2006 00:00:00 +0000

Binding Energies of First Row Diatomics in the Light of the Interacting Quantum Atoms Approach

Sun, 01 Jan 2006 00:00:00 +0000

Chemical fragments in real space: Definitions, properties, and energetic decompositions

Sun, 01 Jan 2006 00:00:00 +0000

First Principles Study of Neutral and Anionic (Medium-Size) Aluminum Nitride Clusters: AlnNn, n = 7—16.

Sun, 01 Jan 2006 00:00:00 +0000

Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: A theoretical study

Sun, 01 Jan 2006 00:00:00 +0000

Molecular dynamics simulations of class C beta-lactamase from Citrobacter freundii: Insights into the base catalyst for acylation

Sun, 01 Jan 2006 00:00:00 +0000

Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinases

Sun, 01 Jan 2006 00:00:00 +0000

Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases

Sun, 01 Jan 2006 00:00:00 +0000

Reply to comments of Bader on the simplified variational derivation for quantum atoms in molecules

Sun, 01 Jan 2006 00:00:00 +0000

Revisiting the variational nature of the quantum theory of atoms in molecules

Sun, 01 Jan 2006 00:00:00 +0000

The nature of the hydrogen bond: A synthesis from the interacting quantum atoms picture

Sun, 01 Jan 2006 00:00:00 +0000

Theoretical studies on the ring opening of beta-lactams: Processes in solution and in enzymatic media

Sun, 01 Jan 2006 00:00:00 +0000

Theoretical study of sequential oxidation of clusters of gallium oxide: Ga3On (n : 4-8)

Sun, 01 Jan 2006 00:00:00 +0000

Energetics and migration of point defects in Ga2O3

Sat, 01 Jan 2005 00:00:00 +0000

Evolution of the properties of AlnNn clusters with size

Sat, 01 Jan 2005 00:00:00 +0000

Global optimization of ionic MgnF2n (n=1–30) clusters

Sat, 01 Jan 2005 00:00:00 +0000

Insights into the base catalysis exerted by the DD-transpeptidase from Streptomyces K15: A molecular dynamics study

Sat, 01 Jan 2005 00:00:00 +0000

Interacting quantum atoms: a correlated energy decomposition scheme based on the quantum theory of atoms in molecules

Sat, 01 Jan 2005 00:00:00 +0000

Molecular dynamics simulations of human butyrylcholinesterase

Sat, 01 Jan 2005 00:00:00 +0000

Molecular dynamics simulations of the TEM-1,beta-lactamase complexed with cephalothin

Sat, 01 Jan 2005 00:00:00 +0000

Structural, energetic, electronic, bonding, and vibrational properties of Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 clusters

Sat, 01 Jan 2005 00:00:00 +0000

Two-electron integrations in the Quantum Theory of Atoms in Molecules with correlated wave functions

Sat, 01 Jan 2005 00:00:00 +0000

Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlN

Thu, 01 Jan 2004 00:00:00 +0000

Equilibrium geometry and electron detachment energies of anionic Cr2O4, Cr2O5, and Cr2O6 clusters

Thu, 01 Jan 2004 00:00:00 +0000

GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

Thu, 01 Jan 2004 00:00:00 +0000

Insights into the phosphoryl-transfer mechanism of cAMP-dependent protein kinase from quantum chemical calculations and molecular dynamics simulations

Thu, 01 Jan 2004 00:00:00 +0000

Molecular dynamics simulations of urea-inhibited urease.

Thu, 01 Jan 2004 00:00:00 +0000

On the nature of basic sites on carbon surfaces: An overview

Thu, 01 Jan 2004 00:00:00 +0000

PM3-compatible zinc parameters optimized for metalloenzyme active sites

Thu, 01 Jan 2004 00:00:00 +0000

Reduced-size representations of high-quality atomic densities. The hybrid Gaussian-exponential case

Thu, 01 Jan 2004 00:00:00 +0000

Theoretical study of neutral and ionic states of small clusters of GamOn (m, n = 1, 2)

Thu, 01 Jan 2004 00:00:00 +0000

Theoretical study of the group-IV antisite acceptor defects in CdGeAs2

Thu, 01 Jan 2004 00:00:00 +0000

Topological properties of the electron density of solids and molecules. Recent developments in Oviedo

Thu, 01 Jan 2004 00:00:00 +0000

Two-electron integrations in the quantum theory of atoms in molecules.

Thu, 01 Jan 2004 00:00:00 +0000

Universal Features of the Topological Bond Properties of the Electron Density

Thu, 01 Jan 2004 00:00:00 +0000

Zn2+ catalysed hydrolysis of beta-lactams: experimental and theoretical studies on the influence of the beta-lactam structure

Thu, 01 Jan 2004 00:00:00 +0000

A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density.

Wed, 01 Jan 2003 00:00:00 +0000

A combined theoretical and experimental research project into the aminolysis of beta-lactam antibiotics: The importance of bifunctional catalysis

Wed, 01 Jan 2003 00:00:00 +0000

Basic surface oxides on carbon materials: A global view

Wed, 01 Jan 2003 00:00:00 +0000

Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin

Wed, 01 Jan 2003 00:00:00 +0000

Density functional calculations of small anionic clusters of group III nitrides

Wed, 01 Jan 2003 00:00:00 +0000

Infrared spectroscopy of carbon materials: A quantum chemical study of model compounds

Wed, 01 Jan 2003 00:00:00 +0000

Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillin

Wed, 01 Jan 2003 00:00:00 +0000

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

Wed, 01 Jan 2003 00:00:00 +0000

Non-nuclear maxima of the electron density on alkaline metals

Wed, 01 Jan 2003 00:00:00 +0000

Spinodal equation of state for rutile TiO2

Wed, 01 Jan 2003 00:00:00 +0000

Theoretical study of neutral and anionic group III nitride clusters: M_nN_n (M = Al, Ga, and In; n = 4-6)

Wed, 01 Jan 2003 00:00:00 +0000

Theoretical study of neutral and anionic group III nitride clusters: MnNn (M = Al, Ga, and In; n=4-6)

Wed, 01 Jan 2003 00:00:00 +0000

Ureases: Quantum chemical calculations on cluster models

Wed, 01 Jan 2003 00:00:00 +0000

A Classification of Covalent, Ionic, and Metallic Solids Based on the Electron Density

Tue, 01 Jan 2002 00:00:00 +0000

A theoretical study of structural, vibrational, and electronic properties of neutral, positive, and negative indium arsenide clusters, InnAsn (n=1, 2, 3)

Tue, 01 Jan 2002 00:00:00 +0000

Atomistic simulation of the equation of state of SrF2 using electron gas interionic potentials

Tue, 01 Jan 2002 00:00:00 +0000

Chemical Bonding in Group III Nitrides

Tue, 01 Jan 2002 00:00:00 +0000

ChemInform Abstract: Structure and Bonding in Magnesium Difluoride Clusters: The (MgF2)n (n = 2-3) Clusters

Tue, 01 Jan 2002 00:00:00 +0000

First-principles study of the rocksalt–cesium chloride relative phase stability in alkali halides

Tue, 01 Jan 2002 00:00:00 +0000

Hirshfeld surfaces as approximations to interatomic surfaces

Tue, 01 Jan 2002 00:00:00 +0000

Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilis

Tue, 01 Jan 2002 00:00:00 +0000

Microscopic Study of the Rock Salt-Caesium Chloride Phase Stability in Alkali Halides

Tue, 01 Jan 2002 00:00:00 +0000

Molecular dynamics simulations of the dinuclear zinc-beta-lactamase from bacteroides fragilis complexed with imipenem

Tue, 01 Jan 2002 00:00:00 +0000

Origins of regioselectivity in the reactions of alpha-lactams with nucleophiles. Two distinct acid-catalyzed pathways involving O- and N-protonation

Tue, 01 Jan 2002 00:00:00 +0000

Rigorous characterization of oxygen vacancies in ionic oxides

Tue, 01 Jan 2002 00:00:00 +0000

Structure and Bonding in Magnesium Difluoride Clusters: The (MgF 2 ) n ( n = 2−3) Clusters

Tue, 01 Jan 2002 00:00:00 +0000

Theoretical study of ammonolysis of monobactams: Kinetic role of the N-sulfonate group

Tue, 01 Jan 2002 00:00:00 +0000

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

Tue, 01 Jan 2002 00:00:00 +0000

Water-assisted alkaline hydrolysis of monobactams: A theoretical study

Tue, 01 Jan 2002 00:00:00 +0000

A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: Consequences for immunochemistry of penicillins

Mon, 01 Jan 2001 00:00:00 +0000

Ab initio calculations of pressure-induced polymorphism in ZnTe

Mon, 01 Jan 2001 00:00:00 +0000

Acylation of class a beta-lactamases by penicillins: A theoretical examination of the role of serine 130 and the beta-lactam carboxylate group

Mon, 01 Jan 2001 00:00:00 +0000

Atomistic simulation of SrF2 polymorphs

Mon, 01 Jan 2001 00:00:00 +0000

Concepts in the topology of the electron density in ionic materials: Accumulated experience

Mon, 01 Jan 2001 00:00:00 +0000

Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations

Mon, 01 Jan 2001 00:00:00 +0000

Microscopic analysis of the compressibility in the spinel phase of Si 3 N 4

Mon, 01 Jan 2001 00:00:00 +0000

Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus

Mon, 01 Jan 2001 00:00:00 +0000

Molecular dynamics study of the IIA binding site in human serum albumin: Influence of the protonation state of Lys195 and Lys199

Mon, 01 Jan 2001 00:00:00 +0000

New developments in applying quantum mechanics to proteins

Mon, 01 Jan 2001 00:00:00 +0000

Polarity inversion in the electron density of BP crystal

Mon, 01 Jan 2001 00:00:00 +0000

Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal

Mon, 01 Jan 2001 00:00:00 +0000

Quantum chemical study of ester aminolysis catalyzed by a single adenine: A reference reaction for the ribosomal peptide synthesis

Mon, 01 Jan 2001 00:00:00 +0000

Quantum-mechanical analysis of the equation of state of anatase TiO 2

Mon, 01 Jan 2001 00:00:00 +0000

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

Mon, 01 Jan 2001 00:00:00 +0000

Structure and Bonding in Magnesium Difluoride Clusters: The MgF 2 Molecule

Mon, 01 Jan 2001 00:00:00 +0000

Theoretical explanation of the uniform compressibility behavior observed in oxide spinels

Mon, 01 Jan 2001 00:00:00 +0000

Theoretical study of amine-assisted aminolysis of penicillins - The kinetic role of the carboxylate group

Mon, 01 Jan 2001 00:00:00 +0000

Topological Analysis of Chemical Bonding in Cyclophosphazenes

Mon, 01 Jan 2001 00:00:00 +0000

A theoretical study of the cluster vibrations in Cr2O2,Cr2O3, and Cr2O4

Sat, 01 Jan 2000 00:00:00 +0000

Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems

Sat, 01 Jan 2000 00:00:00 +0000

First principles study of polyatomic clusters of AlN, GaN, and InN. 1. Structure, stability, vibrations, and ionization

Sat, 01 Jan 2000 00:00:00 +0000

First principles study of polyatomic clusters of AlN, GaN, and InN. 2. Chemical bonding

Sat, 01 Jan 2000 00:00:00 +0000

Hydration of zinc ions: theoretical study of [Zn(H2O)(4)](H2O)(8)(2+) and [Zn(H2O)(6)](H2O)(6)(2+)

Sat, 01 Jan 2000 00:00:00 +0000

Ions in crystals: The topology of the electron density in ionic materials. V. The B1-B2 phase transition in alkali halides

Sat, 01 Jan 2000 00:00:00 +0000

Local compressibilities in crystals

Sat, 01 Jan 2000 00:00:00 +0000

Modeling of the properties of dopants in the NLO semiconductor CdGeAs₂

Sat, 01 Jan 2000 00:00:00 +0000

Modeling of the properties of dopants in the NLO semiconductor CdGeAs2

Sat, 01 Jan 2000 00:00:00 +0000

Pyrone-like structures as novel oxygen-based organic superbases

Sat, 01 Jan 2000 00:00:00 +0000

Stereochemistry of the furan-maleic anhydride cycloaddition: A theoretical study

Sat, 01 Jan 2000 00:00:00 +0000

Theoretical characterization of the high-pressure phases of PbF2

Sat, 01 Jan 2000 00:00:00 +0000

Theoretical studies of hydrolysis, alcoholysis and aminolysis of beta-lactams

Sat, 01 Jan 2000 00:00:00 +0000

Theoretical study of native and rare-earth defect complexes in beta-PbF2

Sat, 01 Jan 2000 00:00:00 +0000

Theoretical study of the water-assisted aminolysis of beta-lactams: Implications for the reaction between human serum albumin and penicillins

Sat, 01 Jan 2000 00:00:00 +0000

Transition path for the B3 reversible arrow B1 phase transformation in semiconductors

Sat, 01 Jan 2000 00:00:00 +0000

Zinc metallo-beta-lactamase from Bacteroides fragilis: A quantum chemical study on model systems of the active site

Sat, 01 Jan 2000 00:00:00 +0000

Ammonolysis and aminolysis of beta-lactams: A theoretical study

Fri, 01 Jan 1999 00:00:00 +0000

Competition between Wolff rearrangement and 1,2-hydrogen shift in beta-oxy-alpha-ketocarbenes: Electrostatic and specific solvent effects

Fri, 01 Jan 1999 00:00:00 +0000

Contribution of pyrone-type structures to carbon basicity: An ab initio study

Fri, 01 Jan 1999 00:00:00 +0000

Contribution of pyrone-type structures to carbon basicity: Theoretical evaluation of the pK(a) of model compounds

Fri, 01 Jan 1999 00:00:00 +0000

Importance of a synperiplanar stepwise mechanism through neutral intermediates in the aminolysis of monocyclic beta-lactams: A theoretical analysis

Fri, 01 Jan 1999 00:00:00 +0000

Ionic properties of perovskites derived from topological analysis of their wave function

Fri, 01 Jan 1999 00:00:00 +0000

NH3-assisted ammonolysis of beta-lactams: A theoretical study

Fri, 01 Jan 1999 00:00:00 +0000

Non-nuclear Maxima of the Electron Density

Fri, 01 Jan 1999 00:00:00 +0000

Strategies for determining and using ab initio interionic potentials

Fri, 01 Jan 1999 00:00:00 +0000

Theoretical study of the ion-molecule reaction of the vinyl cation with ethane

Fri, 01 Jan 1999 00:00:00 +0000

Atomistic calculations of dopant binding energies in ZnGeP2

Thu, 01 Jan 1998 00:00:00 +0000

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

Thu, 01 Jan 1998 00:00:00 +0000

Contribution of the basal planes to carbon basicity: An ab initio study of the H(3)O(+)-pi interaction in cluster models

Thu, 01 Jan 1998 00:00:00 +0000

Ions in crystals: the topology of the electron density in ionic materials. III. Geometry and ionic radii

Thu, 01 Jan 1998 00:00:00 +0000

On the origin of the endo/exo selectivity in Diels-Alder reactions

Thu, 01 Jan 1998 00:00:00 +0000

Quantum-mechanical study of thermodynamic and bonding properties of MgF2

Thu, 01 Jan 1998 00:00:00 +0000

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

Thu, 01 Jan 1998 00:00:00 +0000

Theoretical studies of the formation of beta-lactams

Thu, 01 Jan 1998 00:00:00 +0000

Theoretical study of the [2+2] cycloaddition of thioketenes with imines to form beta-thiolactams

Thu, 01 Jan 1998 00:00:00 +0000

Theoretical study of the reaction (1)[: CH2]+CHO+-> CH3++CO

Thu, 01 Jan 1998 00:00:00 +0000

Ab initio study of the H-2 elimination from CH2OH+, CH2NH2+, and CH2SH+

Wed, 01 Jan 1997 00:00:00 +0000

Atomistic calculations of dopant binding energies in ZnGeP₂

Wed, 01 Jan 1997 00:00:00 +0000

Ions in crystals: The topology of the electron density in ionic materials .1. Fundamentals

Wed, 01 Jan 1997 00:00:00 +0000

Ions in crystals: The topology of the electron density in ionic materials. I. Fundamentals

Wed, 01 Jan 1997 00:00:00 +0000

Ions in crystals: The topology of the electron density in ionic materials. II. The cubic alkali halide perovskites

Wed, 01 Jan 1997 00:00:00 +0000

Structural and chemical stability of halide perovskites

Wed, 01 Jan 1997 00:00:00 +0000

Theoretical study of the zwittazido cleavage of 4-azido-2-pyrrolinones: The role of solvent and substituents

Wed, 01 Jan 1997 00:00:00 +0000

Universal-binding-energy relations across the rock-salt–cesium chloride phase transition in alkali halides

Wed, 01 Jan 1997 00:00:00 +0000

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

Mon, 01 Jan 1996 00:00:00 +0000

Anomeric effect in 1,3-dioxole: A theoretical study

Mon, 01 Jan 1996 00:00:00 +0000

Atomistic simulation of the pressure-temperature-volume diagram in α-Al2O3

Mon, 01 Jan 1996 00:00:00 +0000

Mechanism of cheletropic reactions of 1,3-dienes with sulfur dioxide

Mon, 01 Jan 1996 00:00:00 +0000

Theoretical analysis of the decomposition of episulfones

Mon, 01 Jan 1996 00:00:00 +0000

Thermodynamical properties of solids from microscopic theory: applications to MgF 2 and Al 2 O 3

Mon, 01 Jan 1996 00:00:00 +0000

A COMPARATIVE-ANALYSIS OF THE MECHANISMS OF CHELETROPIC AND DIELS-ALDER REACTIONS OF 1,3-DIENES WITH SULFUR-DIOXIDE - KINETIC AND THERMODYNAMIC CONTROLS

Sun, 01 Jan 1995 00:00:00 +0000

Derivation of electron-gas interatomic potentials from quantum-mechanical descriptions of ions in crystals

Sun, 01 Jan 1995 00:00:00 +0000

Effects of a quantum crystal potential on the derivation of electron gas interionic energies

Sun, 01 Jan 1995 00:00:00 +0000

Energetics of the RbF+CaF2->RbCaF3 solid state reaction: A first-principles study

Sun, 01 Jan 1995 00:00:00 +0000

HETERO-DIELS-ALDER ADDITIONS OF SULFUR-DIOXIDE TO 1,3-DIENES - A PROPOSAL FOR A NEW REACTIVE DIENE FROM AB-INITIO CALCULATIONS

Sun, 01 Jan 1995 00:00:00 +0000

INFERENCE OF CRYSTAL PROPERTIES FROM CLUSTER MAGNITUDES

Sun, 01 Jan 1995 00:00:00 +0000

Modeling the O 2 − - O 2 − interaction for atomistic simulations

Sun, 01 Jan 1995 00:00:00 +0000

SOLVENT EFFECTS ON THE STEREOSELECTIVITY OF KETENE-IMINE CYCLOADDITION REACTIONS

Sun, 01 Jan 1995 00:00:00 +0000

Stability of B1 and B2 phases from electronic density topology considerations

Sun, 01 Jan 1995 00:00:00 +0000

Static simulations of Cu + centers in alkali halides

Sun, 01 Jan 1995 00:00:00 +0000

Theoretical study of the coordination of the Cr3+ ion in alpha-Al2O3

Sun, 01 Jan 1995 00:00:00 +0000

THEORETICAL-STUDY OF THE GAS-PHASE ADDITION OF HF AND HCL TO ETHYLENE - ANALYSIS OF THE CATALYTIC ACTION OF DIMERIC HALIDES

Sun, 01 Jan 1995 00:00:00 +0000

AB-INITIO STUDY OF THE LEWIS ACID-CATALYZED DIELS-ALDER REACTION OF SULFUR-DIOXIDE WITH ISOPRENE - REGIOSELECTIVITY AND STEREOSELECTIVITY

Sat, 01 Jan 1994 00:00:00 +0000

AB-INITIO STUDY OF THE THERMAL AND LEWIS ACID-CATALYZED HETERO-DIELS-ALDER REACTIONS OF 1,3-BUTADIENE AND ISOPRENE WITH SULFUR-DIOXIDE

Sat, 01 Jan 1994 00:00:00 +0000

Pressure-induced B1-B2 phase transition in alkali halides: General aspects from first-principles calculations.

Sat, 01 Jan 1994 00:00:00 +0000

SOLVENT EFFECTS ON HETERO-DIELS-ALDER REACTIONS OF SULFUR-DIOXIDE WITH 1,3-DIENES

Sat, 01 Jan 1994 00:00:00 +0000

Static simulations of CaF 2 polymorphs

Sat, 01 Jan 1994 00:00:00 +0000

Ab initio cluster-in-the-lattice description of vanadium-doped zircon: analysis of the impurity centers in vanadium(4+)-doped zircon (ZrSiO4)

Fri, 01 Jan 1993 00:00:00 +0000

Ab initio pair potentials from quantum-mechanical atoms-in-crystals calculations

Fri, 01 Jan 1993 00:00:00 +0000

ANACAL - A PROGRAM TO CARRY OUT A CONFIGURATIONAL ANALYSIS OF THE WAVE-FUNCTION OF REACTIVE SYSTEMS

Fri, 01 Jan 1993 00:00:00 +0000

Low- and high-pressure ab initio equations of state for the alkali chlorides

Fri, 01 Jan 1993 00:00:00 +0000

Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program

Fri, 01 Jan 1993 00:00:00 +0000

ABINITIO PERTURBED ION CALCULATIONS ON OXOPEROVSKITES AND FLUOROPEROVSKITES

Wed, 01 Jan 1992 00:00:00 +0000

Electronic structure and electronic excitations of solid neon from an ab initio atom-in-the-lattice approach

Wed, 01 Jan 1992 00:00:00 +0000

ELECTRONIC-STRUCTURE AND ELECTRONIC EXCITATIONS OF SOLID NEON FROM AN ABINITIO ATOM-IN-THE-LATTICE APPROACH

Wed, 01 Jan 1992 00:00:00 +0000

Exact versus truncated spectrally resolved exchange in ab initio calculations

Wed, 01 Jan 1992 00:00:00 +0000

EXACT VERSUS TRUNCATED SPECTRALLY RESOLVED EXCHANGE IN ABINITIO CALCULATIONS

Wed, 01 Jan 1992 00:00:00 +0000

Generalized Huzinaga building‐block equations for nonorthogonal electronic groups: Relation to the Adams–Gilbert theory

Wed, 01 Jan 1992 00:00:00 +0000

QUANTUM-MECHANICAL CLUSTER CALCULATIONS OF SOLIDS - THE ABINITIO PERTURBED ION METHOD

Wed, 01 Jan 1992 00:00:00 +0000

THEORETICAL CALCULATION OF D-D SPECTRA IN IONIC-CRYSTALS

Wed, 01 Jan 1992 00:00:00 +0000

LOCAL WAVE-FUNCTIONS FOR MULTINEGATIVE IONS IN SOLIDS

Tue, 01 Jan 1991 00:00:00 +0000

Overlap, effective-potential, and projection-operator bicentric integrals over complex Slater-type orbitals

Tue, 01 Jan 1991 00:00:00 +0000

The theory of electronic separability and the properties of impurities and defects in ionic crystals

Tue, 01 Jan 1991 00:00:00 +0000

THEORETICAL COMPUTATION OF THE GYROMAGNETIC FACTOR FOR THE CR-3+ AND V-2+ IONS IN KMGF3

Tue, 01 Jan 1991 00:00:00 +0000

THEORETICAL D-D SPECTRUM OF CR3+MGO

Tue, 01 Jan 1991 00:00:00 +0000

THE COULOMBIC LATTICE POTENTIAL OF IONIC COMPOUNDS - THE CUBIC PEROVSKITES

Fri, 01 Jan 1988 00:00:00 +0000

THEORETICAL SPIN-ORBIT-COUPLING CONSTANTS FOR 3D IONS IN CRYSTALS

Fri, 01 Jan 1988 00:00:00 +0000

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

Thu, 01 Jan 1987 00:00:00 +0000

A NEW MODEL FOR THE CLUSTER-LATTICE INTERACTION IN CLUSTER-TYPE CALCULATIONS OF TRANSITION-METAL IONS IN CRYSTALS

Thu, 01 Jan 1987 00:00:00 +0000

ACCURATE CALCULATION OF SPIN-ORBIT-COUPLING CONSTANTS FOR 3D ATOMS AND IONS WITH EFFECTIVE CORE POTENTIALS AND REDUCED BASIS-SETS

Thu, 01 Jan 1987 00:00:00 +0000

BASIS-SETS GENERATION - RELATION BETWEEN ADAMOWICZ AND THE MAXIMUM OVERLAP METHOD

Thu, 01 Jan 1987 00:00:00 +0000

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

Thu, 01 Jan 1987 00:00:00 +0000

ELECTRONIC DEFORMATION DENSITY MAPS FOR MANGANESE AND CHROMIUM HEXAFLUORIDE IONS

Thu, 01 Jan 1987 00:00:00 +0000

ON THE RML DEPENDENCE OF THE COVALENCY IN OCTAHEDRAL HEXAFLUORIDES OF TRANSITION-METAL IONS

Thu, 01 Jan 1987 00:00:00 +0000

REDUCTION OF ORBITAL SETS

Thu, 01 Jan 1987 00:00:00 +0000

THEORETICAL CALCULATION OF EQUILIBRIUM GEOMETRIES OF 3D TRANSITION-METAL IONS IN FLUORIDE LATTICES

Thu, 01 Jan 1987 00:00:00 +0000

THEORETICAL D-D SPECTRUM AND SPECTRAL PARAMETERS OF CRZ+(Z=1-4), MN-2+, AND V-2+ IN FLUORIDE LATTICES

Thu, 01 Jan 1987 00:00:00 +0000

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

Wed, 01 Jan 1986 00:00:00 +0000

Mon, 01 Jan 0001 00:00:00 +0000

QTCOVI – Theoretical and Computational Chemistry

Assessment of Energy Effects Determining cis-trans Proline Isomerization in Dipeptides

Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory

Local spin of atoms in molecules: relation to electron localization and delocalization

On the impact of nuclear quantum effects on quantum chemical topology

A Homobimetallic Frustrated Lewis Pair Cobalt Catalyst for the Methanolysis of Hydrosilanes

A Survey of Contemporary Applications of Quantum Chemical Topology

Can we talk about ionic bonds in molecules? Yes, just as we do for covalent bonds

Disposable electrochemical aptasensor for rapid and selective vancomycin detection in clinical samples: Bridging affinity selection, computational modeling and clinical validation

Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine

Enhancing the resonance light scattering of DNA by Be2+ ions and in combination with other metals

Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potential

Hemilability Modulation via Phosphane-Triazole Ligand Design: Impact on Catalytic Formic Acid Dehydrogenation

Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds

Linnett is Back: Chemical Bonding through the Lens of Born Maxima

Magnetic Superexchange and Mott Insulator Mechanisms in Cubic Perovskites: From First-Principles to Canonical Models

Metal–Ligand Cooperation in N–H Activation: Bridging Electron-Pushing Formalism and Energy Descriptors

Organocatalytic CS2 insertion into epoxides in neat conditions: a straightforward approach for the efficient synthesis of Di- and tri-thiocarbonates

Pentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Group

Real Space Partitioning of the First Hyperpolarizability

Refinement and Truncation of DNA Aptamers Based on Molecular Dynamics Simulations: Computational Protocol and Experimental Validation

Role of the Radical Character in Singlet Fission: An Ab Initio and Quantum Chemical Topology Analysis

Using topology for understanding your computational results

A Dynamical Density Field That Shows the Localizability of Electrons: The Exchange-Correlation Ehrenfest Force

An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors

Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions

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Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculations

Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?

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Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine

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Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors

How electrons still guard the space: Electron number distribution functions based on QTAIM∩ELF intersections

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Linnett is back: understanding chemical bonds through the lens of Born maxima

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Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum‐chemical calculations

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Radical revelations: the pnictogen effect in linear acetylenes

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