专题:Advanced Chemical Physics Studies

This cluster of papers represents advancements in density functional theory, including the development of dispersion correction methods, ab initio parametrization, wavefunction analyzers, and continuum solvation models. It also covers topics such as semiempirical methods, van der Waals interactions, hybrid density functionals, molecular simulations, and electronic structure calculations.
最新文献
Long-lived electronic coherences from first principles

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Ab initio study of sum-frequency vibrational spectroscopy of interfacial water bending mode

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“Ensemblization” of density functional theory

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Local‐Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong‐Correlation Model

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Advancing density functional tight-binding method for large organic molecules through equivariant neural networks

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A Golden Fullerene Encapsulating Schmid Gold

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The PPP model – a minimum viable parametrisation of conjugated chemistry for modern computing applications

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The phase-space way to electronic structure theory and subsequently chemical dynamics

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Ultrastable Copper Superatom

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Accurate and Robust Prediction of Vertical Excitation Energies with XYG3-Type Doubly Hybrid Density Functionals

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近5年高被引文献
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

article Full Text OpenAlex 2943 FWCI1363.4844

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**

review Full Text OpenAlex 758 FWCI200.0205

Advances in Atomic, Molecular, and Optical Physics

book Full Text OpenAlex 587 FWCI77.8082

Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory

article Full Text OpenAlex 375 FWCI76.9338

The SHARK integral generation and digestion system

article Full Text OpenAlex 332 FWCI43.0225

Can electric fields drive chemistry for an aqueous microdroplet?

article Full Text OpenAlex 329 FWCI45.911

The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry

article Full Text OpenAlex 301 FWCI61.7522

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

review Full Text OpenAlex 255 FWCI12.2921

TURBOMOLE: Today and Tomorrow

review Full Text OpenAlex 241 FWCI49.4428

Molecular Dynamics Simulations: Advances and Applications

editorial Full Text OpenAlex 231 FWCI31.4787