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
How to cite this WIREs title:
WIREs Comput Mol Sci
WIREs Comput Mol Sci
Impact Factor: 16.778
Electronic Structure Theory
Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications
Overview
Jing Shang, Xiao Tang, Liangzhi Kou
Published Online: Aug 03 2020
DOI:10.1002/wcms.1496
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data
Advanced Review
Daniel G. A. Smith, Doaa Altarawy, Lori A. Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Benjamin P. Pritchard, T. Daniel Crawford
Published Online: Jul 31 2020
DOI:10.1002/wcms.1491
Molecular modeling of organic redox‐active battery materials
Focus Article
Rocco Peter Fornari, Piotr de Silva
Published Online: Jul 27 2020
DOI:10.1002/wcms.1495
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
Software Focus
Stefan Seritan, Christoph Bannwarth, Bryan S. Fales, Edward G. Hohenstein, Christine M. Isborn, Sara I. L. Kokkila‐Schumacher, Xin Li, Fang Liu, Nathan Luehr, James W. Snyder, Chenchen Song, Alexey V. Titov, Ivan S. Ufimtsev, Lee‐Ping Wang, Todd J. Martínez
Published Online: Jul 26 2020
DOI:10.1002/wcms.1494
First‐principles dynamics of photoexcited molecules and materials towards a quantum description
Advanced Review
Peiwei You, Daqiang Chen, Chao Lian, Cui Zhang, Sheng Meng
Published Online: Jul 21 2020
DOI:10.1002/wcms.1492
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
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
The prospects of quantum computing in computational molecular biology
Advanced Review
Charlotte M. Deane, Simon C. Benjamin, Garrett M. Morris, Jiye Shi, Martin Strahm, Carlos Outeiral
Published Online: May 23 2020
DOI:10.1002/wcms.1481
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
Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments
Advanced Review
Hong Jiang, Yue‐Chao Wang, Zhi‐Hao Cui, Min‐Ye Zhang
Published Online: Apr 16 2020
DOI:10.1002/wcms.1476
Multi‐coefficients correlation methods
Focus Article
Wenna Zhang, Xirui Kong, Sheng Liu, Yan Zhao
Published Online: Mar 25 2020
DOI:10.1002/wcms.1474
Computational predictions of two‐dimensional anode materials of metal‐ion batteries
Overview
Jianyan Lin, Tong Yu, Fanjunjie Han, Guochun Yang
Published Online: Mar 18 2020
DOI:10.1002/wcms.1473
Computational studies of DNA repair: Insights into the function of monofunctional DNA glycosylases in the base excision repair pathway
Focus Article
Rajwinder Kaur, Dylan J. Nikkel, Stacey D. Wetmore
Published Online: Mar 15 2020
DOI:10.1002/wcms.1471
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
Generalized Kohn‐Sham energy decomposition analysis and its applications
Advanced Review
Peifeng Su, Zhen Tang, Wei Wu
Published Online: Jan 13 2020
DOI:10.1002/wcms.1460
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
Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators
Advanced Review
Guillaume Acke, Stijn De Baerdemacker, Ángel Martín Pendás, Patrick Bultinck
Published Online: Dec 30 2019
DOI:10.1002/wcms.1456
Information‐theoretic approach in density functional theory and its recent applications to chemical problems
Focus Article
Chunying Rong, Bin Wang, Dongbo Zhao, Shubin Liu
Published Online: Dec 30 2019
DOI:10.1002/wcms.1461
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 11 2019
DOI:10.1002/wcms.1457
Recent developments in symmetry‐adapted perturbation theory
Advanced Review
Konrad Patkowski
Published Online: Nov 28 2019
DOI:10.1002/wcms.1452
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
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
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
Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations
Advanced Review
Wei Wei, Baibiao Huang, Ying Dai
Published Online: Aug 16 2019
DOI:10.1002/wcms.1441