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WIREs Comput Mol Sci
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Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals

Focus Article
Yasemin Basdogan, Alex M. Maldonado, John A. Keith
Published Online: Oct 17 2019
DOI:10.1002/wcms.1446

Abstract Full article on Wiley Online Library:   HTML | PDF
Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

Advanced Review
Róbert Izsák
Published Online: Sep 12 2019
DOI:10.1002/wcms.1445

Abstract Full article on Wiley Online Library:   HTML | PDF
The Chronus Quantum software package

Advanced Review
David B. Williams‐Young, Alessio Petrone, Shichao Sun, Torin F. Stetina, Patrick Lestrange, Chad E. Hoyer, Daniel R. Nascimento, Lauren Koulias, Andrew Wildman, Joseph Kasper, Joshua J. Goings, Feizhi Ding, A. Eugene DePrince, Edward F. Valeev, Xiaosong Li
Published Online: Sep 10 2019
DOI:10.1002/wcms.1436

Abstract Full article on Wiley Online Library:   HTML | PDF
Classical molecular dynamics on graphics processing unit architectures

Overview
György Cserey, István Ladjánszki, Ádám Rák, Ádám Jász
Published Online: Sep 05 2019
DOI:10.1002/wcms.1444

Abstract Full article on Wiley Online Library:   HTML | PDF
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

Advanced Review
Giovanni Bistoni
Published Online: Aug 22 2019
DOI:10.1002/wcms.1442

Abstract Full article on Wiley Online Library:   HTML | PDF
Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Advanced Review
Ying Dai, Baibiao Huang, Wei Wei
Published Online: Aug 16 2019
DOI:10.1002/wcms.1441

Abstract Full article on Wiley Online Library:   HTML | PDF
Bridging chromatin structure and function over a range of experimental spatial and temporal scales by molecular modeling

Advanced Review
Tamar Schlick, Stephanie Portillo‐Ledesma
Published Online: Aug 06 2019
DOI:10.1002/wcms.1434

Abstract Full article on Wiley Online Library:   HTML | PDF
Hybrid discrete‐continuum solvation methods

Advanced Review
Jose M. Riveros, Josefredo R. Pliego
Published Online: Aug 04 2019
DOI:10.1002/wcms.1440

Abstract Full article on Wiley Online Library:   HTML | PDF
Making machine learning a useful tool in the accelerated discovery of transition metal complexes

Opinion
Heather J. Kulik
Published Online: Aug 02 2019
DOI:10.1002/wcms.1439

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
External electric field effects on chemical structure and reactivity

Advanced Review
Sason Shaik, Jyothish Joy, David Danovich, Thijs Stuyver
Published Online: Jul 26 2019
DOI:10.1002/wcms.1438

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

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

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

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

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
From machine learning to deep learning: Advances in scoring functions for protein–ligand docking

Advanced Review
Tingjun Hou, Xiaoqin Ding, Dongsheng Cao, Zhe Wang, Junjie Ding, Chao Shen
Published Online: Jun 27 2019
DOI:10.1002/wcms.1429

Abstract Full article on Wiley Online Library:   HTML | PDF
Simulation and design of energy materials accelerated by machine learning

Advanced Review
Youyong Li, Yujin Ji, Hongshuai Wang
Published Online: Jun 13 2019
DOI:10.1002/wcms.1421

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
Learning from nature: Understanding hydrogenase enzyme using computational approach

Advanced Review
Chenghua Sun, Shaohua Shen, Yongjun Xu, Qinye Li, Siyao Qiu
Published Online: May 28 2019
DOI:10.1002/wcms.1422

Abstract Full article on Wiley Online Library:   HTML | PDF

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