Wiley Interdisciplinary Reviews Computational Molecular Science
Latest Publications

TOTAL DOCUMENTS

604

(FIVE YEARS 189)

H-INDEX

73

(FIVE YEARS 10)

Published By Wiley (John Wiley & Sons)

1759-0884, 1759-0876

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1595 ◽

2022 ◽

Author(s):

Felix Plasser ◽

Anna I. Krylov ◽

Andreas Dreuw

Keyword(s):

Electronic States ◽

Analysis Tools ◽

Wavefunction Analysis

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Simulation of deep eutectic solvents: Progress to promises

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1598 ◽

2022 ◽

Author(s):

Caroline Velez ◽

Orlando Acevedo

Keyword(s):

Deep Eutectic Solvents

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Cover Image, Volume 12, Issue 1

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1600 ◽

2022 ◽

Vol 12 (1) ◽

Author(s):

Maria Rossano‐Tapia ◽

Alex Brown

Keyword(s):

Cover Image ◽

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Issue Information

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1548 ◽

2022 ◽

Vol 12 (1) ◽

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Machine learning activation energies of chemical reactions

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1593 ◽

2021 ◽

Author(s):

Toby Lewis‐Atwell ◽

Piers A. Townsend ◽

Matthew N. Grayson

Keyword(s):

Machine Learning ◽

Chemical Reactions ◽

Activation Energies

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The hierarchy of Davydov's Ansätze and its applications

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1589 ◽

2021 ◽

Author(s):

Yang Zhao ◽

Kewei Sun ◽

Lipeng Chen ◽

Maxim Gelin

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Wielding the power of interactive molecular simulations

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1594 ◽

2021 ◽

Author(s):

André Lanrezac ◽

Nicolas Férey ◽

Marc Baaden

Keyword(s):

Molecular Simulations

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Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1592 ◽

2021 ◽

Author(s):

Wujie Qiu ◽

Youwei Wang ◽

Jianjun Liu

Keyword(s):

Electrochemical Performance ◽

Li Ion Battery ◽

Artificial Intelligent ◽

Battery Materials ◽

Li Ion ◽

Intelligent Models ◽

Multiscale Computations

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Emerging quantum computing algorithms for quantum chemistry

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1580 ◽

2021 ◽

Author(s):

Mario Motta ◽

Julia E. Rice

Keyword(s):

Quantum Computing ◽

Quantum Chemistry

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Structures and electronic properties of functional molecules on metal substrates: From single molecule to self‐assemblies

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1591 ◽

2021 ◽

Author(s):

Lei Tao ◽

Yu‐yang Zhang ◽

Shixuan Du

Keyword(s):

Electronic Properties ◽

Single Molecule ◽

Metal Substrates

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