Different flavors of nonadiabatic molecular dynamics
Overview
Basile F. E. Curchod, Federica Agostini
Published Online: Apr 24 2019
DOI:10.1002/wcms.1417
How to cite this WIREs title:
WIREs Comput Mol Sci
WIREs Comput Mol Sci
Impact Factor: 16.778
Software
Extended tight‐binding quantum chemistry methods
Advanced Review
Christoph Bannwarth, Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Philipp Pracht, Jakob Seibert, Sebastian Spicher, Stefan Grimme
Published Online: Aug 10 2020
DOI:10.1002/wcms.1493
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
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
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
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
Multi‐coefficients correlation methods
Focus Article
Wenna Zhang, Xirui Kong, Sheng Liu, Yan Zhao
Published Online: Mar 25 2020
DOI:10.1002/wcms.1474
Quantitative structure–activity relationship methods in the discovery and development of antibacterials
Focus Article
Beatriz Suay‐Garcia, Jose Ignacio Bueso‐Bordils, Antonio Falcó, María Teresa Pérez‐Gracia, Gerardo Antón‐Fos, Pedro Alemán‐López
Published Online: Mar 18 2020
DOI:10.1002/wcms.1472
P2Y1‐like nucleotide receptors—Structures, molecular modeling, mutagenesis, and oligomerization
Overview
Alexander Neumann, Christa E. Müller, Vigneshwaran Namasivayam
Published Online: Mar 03 2020
DOI:10.1002/wcms.1464
ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data
Software Focus
Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava U. Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann
Published Online: Jan 30 2020
DOI:10.1002/wcms.1458
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
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
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
Machine learning and artificial neural network accelerated computational discoveries in materials science
Overview
Yang Hong, Bo Hou, Hengle Jiang, Jingchao Zhang
Published Online: Nov 20 2019
DOI:10.1002/wcms.1450
Computational prediction of protein–protein binding affinities
Advanced Review
Till Siebenmorgen, Martin Zacharias
Published Online: Oct 29 2019
DOI:10.1002/wcms.1448
The Chronus Quantum software package
Advanced Review
Xiaosong Li, Edward F. Valeev, A. Eugene DePrince, Feizhi Ding, Joshua J. Goings, Joseph Kasper, Andrew Wildman, Lauren Koulias, Daniel R. Nascimento, Chad E. Hoyer, Patrick Lestrange, Torin F. Stetina, Shichao Sun, Alessio Petrone, David B. Williams‐Young
Published Online: Sep 10 2019
DOI:10.1002/wcms.1436
Classical molecular dynamics on graphics processing unit architectures
Overview
Ádám Jász, Ádám Rák, István Ladjánszki, György Cserey
Published Online: Sep 05 2019
DOI:10.1002/wcms.1444
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
Hybrid discrete‐continuum solvation methods
Advanced Review
Jose M. Riveros, Josefredo R. Pliego
Published Online: Aug 04 2019
DOI:10.1002/wcms.1440
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
Quasistructural molecules
Advanced Review
Attila G. Császár, Csaba Fábri, János Sarka
Published Online: Jul 24 2019
DOI:10.1002/wcms.1432
The quantum chemistry of attosecond molecular science
Advanced Review
Alicia Palacios, Fernando Martín
Published Online: Jul 18 2019
DOI:10.1002/wcms.1430