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WIREs Comput Mol Sci
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Theoretical and Physical Chemistry

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Quantitative predictions from molecular simulations using explicit or implicit interactions

Advanced Review
David Spoel, Jin Zhang, Haiyang Zhang
Published Online: Jun 22 2021
DOI:10.1002/wcms.1560

Abstract Full article on Wiley Online Library:   HTML | PDF
Investigations of water/oxide interfaces by molecular dynamics simulations

Advanced Review
Ruiyu Wang, Michael L. Klein, Vincenzo Carnevale, Eric Borguet
Published Online: Jun 02 2021
DOI:10.1002/wcms.1537

Abstract Full article on Wiley Online Library:   HTML | PDF
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling

Software Focus
Samer Gozem, Anna I. Krylov
Published Online: Jun 01 2021
DOI:10.1002/wcms.1546

Abstract Full article on Wiley Online Library:   HTML | PDF
Understanding flavin electronic structure and spectra

Advanced Review
Rajiv K. Kar, Anne‐Frances Miller, Maria‐Andrea Mroginski
Published Online: May 11 2021
DOI:10.1002/wcms.1541

Abstract Full article on Wiley Online Library:   HTML | PDF
Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods

Advanced Review
Raffaele Borrelli, Maxim F. Gelin
Published Online: May 10 2021
DOI:10.1002/wcms.1539

Abstract Full article on Wiley Online Library:   HTML | PDF
Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

Focus Article
Satoshi Maeda, Yu Harabuchi
Published Online: May 03 2021
DOI:10.1002/wcms.1538

Abstract Full article on Wiley Online Library:   HTML | PDF
Modeling of the spectroscopy of core electrons with density functional theory

Advanced Review
Nicholas A. Besley
Published Online: Mar 10 2021
DOI:10.1002/wcms.1527

Abstract Full article on Wiley Online Library:   HTML | PDF
Mechanisms beyond energetics revealed by multiscale kinetic modeling of 2D‐material growth and nanocatalysis

Advanced Review
Huijun Jiang, Zhonghuai Hou
Published Online: Mar 02 2021
DOI:10.1002/wcms.1524

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular diatomic spectroscopy data

Focus Article
Laura K. McKemmish
Published Online: Feb 26 2021
DOI:10.1002/wcms.1520

Abstract Full article on Wiley Online Library:   HTML | PDF
Modeling molecular kinetics with Milestoning

Advanced Review
Ron Elber, Arman Fathizadeh, Piao Ma, Hao Wang
Published Online: Dec 17 2020
DOI:10.1002/wcms.1512

Abstract Full article on Wiley Online Library:   HTML | PDF
Applications of isodesmic‐type reactions for computational thermochemistry

Focus Article
Bun Chan, Eric Collins, Krishnan Raghavachari
Published Online: Aug 25 2020
DOI:10.1002/wcms.1501

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical study of excitation energy transfer and nonlinear spectroscopy of photosynthetic light‐harvesting complexes using the nonperturbative reduced dynamics method

Advanced Review
Yaming Yan, Yanying Liu, Tao Xing, Qiang Shi
Published Online: Aug 06 2020
DOI:10.1002/wcms.1498

Abstract Full article on Wiley Online Library:   HTML | PDF
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Advanced Review
Elfi Kraka, Wenli Zou, Yunwen Tao
Published Online: May 11 2020
DOI:10.1002/wcms.1480

Abstract Full article on Wiley Online Library:   HTML | PDF
adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods

Software Focus
Andreas Dreuw, Dirk R. Rehn, Thomas Fransson, Maximilian Scheurer, Michael F. Herbst
Published Online: Jan 09 2020
DOI:10.1002/wcms.1462

Abstract Full article on Wiley Online Library:   HTML | PDF
VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

Software Focus
Patrick Norman, Andreas Dreuw, Mikael Scott, Maximilian Scheurer, Nanna Holmgaard List, Magnus Ringholm, Manuel Brand, Karan Ahmadzadeh, Olav Vahtras, Xin Li, Zilvinas Rinkevicius
Published Online: Dec 11 2019
DOI:10.1002/wcms.1457

Abstract Full article on Wiley Online Library:   HTML | PDF
Interrogating chemical mechanisms in natural products biosynthesis using quantum chemical calculations

Advanced Review
Dean J. Tantillo
Published Online: Nov 20 2019
DOI:10.1002/wcms.1453

Abstract Full article on Wiley Online Library:   HTML | PDF
A modern challenge of polymer physics: Novel ways to study, interpret, and reconstruct chromatin structure

Advanced Review
Luca Fiorillo, Simona Bianco, Andrea Esposito, Mattia Conte, Renato Sciarretta, Francesco Musella, Andrea M. Chiariello
Published Online: Nov 16 2019
DOI:10.1002/wcms.1454

Abstract Full article on Wiley Online Library:   HTML | PDF
Surface hopping methods for nonadiabatic dynamics in extended systems

Advanced Review
Jiabo Xu, Xin Bai, Jing Qiu, Linjun Wang
Published Online: Jul 29 2019
DOI:10.1002/wcms.1435

Abstract Full article on Wiley Online Library:   HTML | PDF
Quasistructural molecules

Advanced Review
János Sarka, Csaba Fábri, Attila G. Császár
Published Online: Jul 24 2019
DOI:10.1002/wcms.1432

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical X‐ray spectroscopy of transition metal compounds

Advanced Review
Oliver Kühn, Sergey I. Bokarev
Published Online: Jul 24 2019
DOI:10.1002/wcms.1433

Abstract Full article on Wiley Online Library:   HTML | PDF
The quantum chemistry of attosecond molecular science

Advanced Review
Fernando Martín, Alicia Palacios
Published Online: Jul 18 2019
DOI:10.1002/wcms.1430

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments

Advanced Review
Hiromi Nakai, Yoshifumi Nishimura, Aditya W. Sakti
Published Online: May 31 2019
DOI:10.1002/wcms.1419

Abstract Full article on Wiley Online Library:   HTML | PDF
Different flavors of nonadiabatic molecular dynamics

Overview
Federica Agostini, Basile F. E. Curchod
Published Online: Apr 24 2019
DOI:10.1002/wcms.1417

Abstract Full article on Wiley Online Library:   HTML | PDF
Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems

Software Focus
Orestis Alexiadis, Nikolaos Cheimarios, Loukas D. Peristeras, Andreas Bick, Vlasis G. Mavrantzas, Doros N. Theodorou, Jörg‐Rüdiger Hill, Xenophon Krokidis
Published Online: Apr 03 2019
DOI:10.1002/wcms.1414

Abstract Full article on Wiley Online Library:   HTML | PDF
Reduced‐scaling coupled cluster response theory: Challenges and opportunities

Advanced Review
T. Daniel Crawford, Ashutosh Kumar, Alexandre P. Bazanté, Roberto Di Remigio
Published Online: Jan 08 2019
DOI:10.1002/wcms.1406

Abstract Full article on Wiley Online Library:   HTML | PDF
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