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WIREs Comput Mol Sci
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Expanding the boundaries of ligand–target modeling by exascale calculations

Advanced Review
Paolo Carloni, Ursula Rothlisberger, Giulia Rossetti, Viacheslav Bolnykh
Published Online: Apr 10 2021
DOI:10.1002/wcms.1535

Abstract Full article on Wiley Online Library:   HTML | PDF
Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

Software Focus
Dirk R. Rehn, Zilvinas Rinkevicius, Michael F. Herbst, Xin Li, Maximilian Scheurer, Manuel Brand, Adrian L. Dempwolff, Iulia E. Brumboiu, Thomas Fransson, Andreas Dreuw, Patrick Norman
Published Online: Mar 18 2021
DOI:10.1002/wcms.1528

Abstract Full article on Wiley Online Library:   HTML | PDF
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials

Focus Article
G. Andrés Cisneros, Sehr Naseem‐Khan, Jorge Nochebuena
Published Online: Jan 12 2021
DOI:10.1002/wcms.1515

Abstract Full article on Wiley Online Library:   HTML | PDF
QChASM: Quantum chemistry automation and structure manipulation

Software Focus
Steven E. Wheeler, Laura R. Andreola, Anthony J. Schaefer, Victoria M. Ingman
Published Online: Dec 20 2020
DOI:10.1002/wcms.1510

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational aspects towards understanding the photoprocesses in eumelanin

Focus Article
Debashree Ghosh
Published Online: Oct 12 2020
DOI:10.1002/wcms.1505

Abstract Full article on Wiley Online Library:   HTML | PDF
The challenge of predicting distal active site mutations in computational enzyme design

Advanced Review
Sílvia Osuna
Published Online: Aug 25 2020
DOI:10.1002/wcms.1502

Abstract Full article on Wiley Online Library:   HTML | PDF
NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient

Advanced Review
Rubén Laplaza, Francesca Peccati, Roberto A. Boto, Chaoyu Quan, Alessandra Carbone, Jean‐Philip Piquemal, Yvon Maday, Julia Contreras‐García
Published Online: Aug 24 2020
DOI:10.1002/wcms.1497

Abstract Full article on Wiley Online Library:   HTML | PDF
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 09 2020
DOI:10.1002/wcms.1493

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
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular modeling of organic redox‐active battery materials

Focus Article
Rocco Peter Fornari, Piotr Silva
Published Online: Jul 26 2020
DOI:10.1002/wcms.1495

Abstract Full article on Wiley Online Library:   HTML | PDF
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

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
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

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

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 24 2020
DOI:10.1002/wcms.1474

Abstract Full article on Wiley Online Library:   HTML | PDF
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 17 2020
DOI:10.1002/wcms.1472

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

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
adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods

Software Focus
Michael F. Herbst, Maximilian Scheurer, Thomas Fransson, Dirk R. Rehn, Andreas Dreuw
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
Machine learning and artificial neural network accelerated computational discoveries in materials science

Overview
Jingchao Zhang, Hengle Jiang, Bo Hou, Yang Hong
Published Online: Nov 20 2019
DOI:10.1002/wcms.1450

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational prediction of protein–protein binding affinities

Advanced Review
Till Siebenmorgen, Martin Zacharias
Published Online: Oct 29 2019
DOI:10.1002/wcms.1448

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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