Article-Journal

Using topology for understanding your computational results
Abstract The integration of quantum theory (QT) into chemistry has significantly enhanced computational accuracy, yet challenges remain …
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A Dynamical Density Field That Shows the Localizability of Electrons: The Exchange-Correlation Ehrenfest Force
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An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors
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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
The x-ray restrained wave function (XRW) method is a quantum crystallographic technique to extract wave functions compatible with …
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Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?
AbstractNanoclusters exhibit electronic, optical, and magnetic properties that differ significantly from those of extended and …
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Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors
AbstractMachine-learned computational chemistry has led to a paradoxical situation in which molecular properties can be accurately …
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How electrons still guard the space: Electron number distribution functions based on QTAIM∩ELF intersections
Despite the importance of the one-particle picture provided by the orbital paradigm, a rigorous understanding of the spatial …
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Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum‐chemical calculations
AbstractQuantum chemical methods have been intensively applied to study the pyrolytic conversion of glucose into hydroxymethylfurfural …
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Radical revelations: the pnictogen effect in linear acetylenes
Acetylenes are crucial in chemistry. Adding heteroatoms like pnictogens changes their properties. This study explores how these changes …
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