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WIREs Comput Mol Sci
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High‐throughput computational materials screening and discovery of optoelectronic semiconductors

Advanced Review
Shulin Luo, Tianshu Li, Xinjiang Wang, Muhammad Faizan, Lijun Zhang
Published Online: Jun 29 2020
DOI:10.1002/wcms.1489

Abstract Full article on Wiley Online Library:   HTML | PDF
On the top rung of Jacob's ladder of density functional theory: Toward resolving the dilemma of SIE and NCE

Advanced Review
Igor Ying Zhang, Xin Xu
Published Online: Jun 23 2020
DOI:10.1002/wcms.1490

Abstract Full article on Wiley Online Library:   HTML | PDF
DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations

Advanced Review
Xuecheng Shao, Kaili Jiang, Wenhui Mi, Alessandro Genova, Michele Pavanello
Published Online: Jun 19 2020
DOI:10.1002/wcms.1482

Abstract Full article on Wiley Online Library:   HTML | PDF
The prospects of quantum computing in computational molecular biology

Advanced Review
Carlos Outeiral, Martin Strahm, Jiye Shi, Garrett M. Morris, Simon C. Benjamin, Charlotte M. Deane
Published Online: May 23 2020
DOI:10.1002/wcms.1481

Abstract Full article on Wiley Online Library:   HTML | PDF
Hydrogen bond design principles

Overview
Lucas J. Karas, Chia‐Hua Wu, Ranjita Das, Judy I‐Chia Wu
Published Online: May 16 2020
DOI:10.1002/wcms.1477

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
Structural prediction of protein interactions and docking using conservation and coevolution

Advanced Review
Raphael Guerois, Chloé Quignot, Jessica Andreani
Published Online: May 02 2020
DOI:10.1002/wcms.1470

Abstract Full article on Wiley Online Library:   HTML | PDF
Advances in the prediction of mouse liver microsomal studies: From machine learning to deep learning

Focus Article
Yufeng J. Tseng, Joseph Sun, Hsin Liu, Bo‐Han Su, Alex Renn
Published Online: Apr 30 2020
DOI:10.1002/wcms.1479

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine‐learning scoring functions for structure‐based virtual screening

Advanced Review
Pedro J. Ballester, Gang Lu, Kam‐Heung Sze, Hongjian Li
Published Online: Apr 22 2020
DOI:10.1002/wcms.1478

Abstract Full article on Wiley Online Library:   HTML | PDF
Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments

Advanced Review
Min‐Ye Zhang, Zhi‐Hao Cui, Yue‐Chao Wang, Hong Jiang
Published Online: Apr 16 2020
DOI:10.1002/wcms.1476

Abstract Full article on Wiley Online Library:   HTML | PDF
Multi‐coefficients correlation methods

Focus Article
Wenna Zhang, Xirui Kong, Sheng Liu, Yan Zhao
Published Online: Mar 25 2020
DOI:10.1002/wcms.1474

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational predictions of two‐dimensional anode materials of metal‐ion batteries

Overview
Guochun Yang, Fanjunjie Han, Tong Yu, Jianyan Lin
Published Online: Mar 19 2020
DOI:10.1002/wcms.1473

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantitative structure–activity relationship methods in the discovery and development of antibacterials

Focus Article
Pedro Alemán‐López, Gerardo Antón‐Fos, María Teresa Pérez‐Gracia, Antonio Falcó, Jose Ignacio Bueso‐Bordils, Beatriz Suay‐Garcia
Published Online: Mar 18 2020
DOI:10.1002/wcms.1472

Abstract Full article on Wiley Online Library:   HTML | PDF
Principal interacting orbital: A chemically intuitive method for deciphering bonding interaction

Advanced Review
Jing‐Xuan Zhang, Fu Kit Sheong, Zhenyang Lin
Published Online: Mar 18 2020
DOI:10.1002/wcms.1469

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational studies of DNA repair: Insights into the function of monofunctional DNA glycosylases in the base excision repair pathway

Focus Article
Stacey D. Wetmore, Dylan J. Nikkel, Rajwinder Kaur
Published Online: Mar 15 2020
DOI:10.1002/wcms.1471

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine‐learning scoring functions for structure‐based drug lead optimization

Advanced Review
Hongjian Li, Kam‐Heung Sze, Gang Lu, Pedro J. Ballester
Published Online: Feb 05 2020
DOI:10.1002/wcms.1465

Abstract Full article on Wiley Online Library:   HTML | PDF
Coupled cluster theory in the condensed phase within the singles‐T density scheme for the environment response

Advanced Review
Marco Caricato
Published Online: Jan 22 2020
DOI:10.1002/wcms.1463

Abstract Full article on Wiley Online Library:   HTML | PDF
Generalized Kohn‐Sham energy decomposition analysis and its applications

Advanced Review
Wei Wu, Zhen Tang, Peifeng Su
Published Online: Jan 13 2020
DOI:10.1002/wcms.1460

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
Zilvinas Rinkevicius, Xin Li, Olav Vahtras, Karan Ahmadzadeh, Manuel Brand, Magnus Ringholm, Nanna Holmgaard List, Maximilian Scheurer, Mikael Scott, Andreas Dreuw, Patrick Norman
Published Online: Dec 12 2019
DOI:10.1002/wcms.1457

Abstract Full article on Wiley Online Library:   HTML | PDF

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