Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 8.127

Quantum Chemistry

                                          1  2   next >        View All
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
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
Hybrid discrete‐continuum solvation methods

Advanced Review
Josefredo R. Pliego, Jose M. Riveros
Published Online: Aug 05 2019
DOI:10.1002/wcms.1440

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
Alicia Palacios, Fernando Martín
Published Online: Jul 18 2019
DOI:10.1002/wcms.1430

Abstract Full article on Wiley Online Library:   HTML | PDF
The SMFA program for quantum chemistry calculations on large molecules

Software Focus
Rika Kobayashi, Matthew A. Addicoat, Andrew T.B. Gilbert, Roger D. Amos, Michael A. Collins
Published Online: Mar 01 2019
DOI:10.1002/wcms.1413

Abstract Full article on Wiley Online Library:   HTML | PDF
Reduced‐scaling coupled cluster response theory: Challenges and opportunities

Advanced Review
T. Daniel Crawford, Ashutosh Kumar, Alexandre P. Bazanté, Roberto Di Remigio
Published Online: Jan 08 2019
DOI:10.1002/wcms.1406

Abstract Full article on Wiley Online Library:   HTML | PDF
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity

Advanced Review
Miquel Solà
Published Online: Dec 14 2018
DOI:10.1002/wcms.1404

Abstract Full article on Wiley Online Library:   HTML | PDF
The DFT/MRCI method

Advanced Review
Martin Kleinschmidt, Adrian Heil, Christel M. Marian
Published Online: Oct 23 2018
DOI:10.1002/wcms.1394

Abstract Full article on Wiley Online Library:   HTML | PDF
Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond

Advanced Review
Martin Kaupp, Alexei V. Arbuznikov, Toni M. Maier
Published Online: Jul 20 2018
DOI:10.1002/wcms.1378

Abstract Full article on Wiley Online Library:   HTML | PDF
Explicitly correlated local coupled‐cluster methods using pair natural orbitals

Advanced Review
Qianli Ma, Hans‐Joachim Werner
Published Online: Jul 11 2018
DOI:10.1002/wcms.1371

Abstract Full article on Wiley Online Library:   HTML | PDF
Nonadiabatic dynamics: The SHARC approach

Advanced Review
Sebastian Mai, Philipp Marquetand, Leticia González
Published Online: May 09 2018
DOI:10.1002/wcms.1370

Abstract Full article on Wiley Online Library:   HTML | PDF
Material descriptors for photocatalyst/catalyst design

Advanced Review
Jun Jiang, Edward Sharman, Li Yang, Guozhen Zhang, Xijun Wang
Published Online: May 08 2018
DOI:10.1002/wcms.1369

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum‐mechanical condensed matter simulations with CRYSTAL

Software Focus
Bernard Kirtman, Simone Salustro, Jacopo Baima, Silvia Casassa, Michel Rérat, Lorenzo Maschio, Bartolomeo Civalleri, Claudio M. Zicovich‐Wilson, Roberto Orlando, Alessandro Erba, Roberto Dovesi
Published Online: Mar 04 2018
DOI:10.1002/wcms.1360

Abstract Full article on Wiley Online Library:   HTML | PDF
Periodic and fragment models based on the local correlation approach

Advanced Review
Denis Usvyat, Lorenzo Maschio, Martin Schütz
Published Online: Jan 17 2018
DOI:10.1002/wcms.1357

Abstract Full article on Wiley Online Library:   HTML | PDF
Methods for exploring reaction space in molecular systems

Advanced Review
Paul M. Zimmerman, Alonso J. Argüelles, Amanda L. Dewyer
Published Online: Nov 16 2017
DOI:10.1002/wcms.1354

Abstract Full article on Wiley Online Library:   HTML | PDF
PySCF: the Python‐based simulations of chemistry framework

Software Focus
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James D. McClain, Elvira R. Sayfutyarova, Sandeep Sharma, Sebastian Wouters, Garnet Kin‐Lic Chan
Published Online: Sep 28 2017
DOI:10.1002/wcms.1340

Abstract Full article on Wiley Online Library:   HTML | PDF
Software update: the ORCA program system, version 4.0

Software Focus
Frank Neese
Published Online: Jul 17 2017
DOI:10.1002/wcms.1327

Abstract Full article on Wiley Online Library:   HTML | PDF
The divide–expand–consolidate coupled cluster scheme

Advanced Review
Poul Jørgensen, Kasper Kristensen, Dmytro Bykov, Pablo Baudin, Thomas Kjærgaard
Published Online: Jun 05 2017
DOI:10.1002/wcms.1319

Abstract Full article on Wiley Online Library:   HTML | PDF
The Dalton quantum chemistry program system

Software Focus
Kestutis Aidas, Celestino Angeli, Keld L. Bak, Vebjørn Bakken, Radovan Bast, Linus Boman, Ove Christiansen, Renzo Cimiraglia, Sonia Coriani, Pål Dahle, Erik K. Dalskov, Ulf Ekström, Thomas Enevoldsen, Janus J. Eriksen, Patrick Ettenhuber, Berta Fernández, Lara Ferrighi, Heike Fliegl, Luca Frediani, Kasper Hald, Asger Halkier, Christof Hättig, Hanne Heiberg, Trygve Helgaker, Alf Christian Hennum, Hinne Hettema, Eirik Hjertenæs, Stinne Høst, Ida‐Marie Høyvik, Maria Francesca Iozzi, Branislav Jansík, Hans Jørgen Aa. Jensen, Dan Jonsson, Poul Jørgensen, Joanna Kauczor, Sheela Kirpekar, Thomas Kjærgaard, Wim Klopper, Stefan Knecht, Rika Kobayashi, Henrik Koch, Jacob Kongsted, Andreas Krapp, Kasper Kristensen, Andrea Ligabue, Ola B. Lutnæs, Juan I. Melo, Kurt V. Mikkelsen, Rolf H. Myhre, Christian Neiss, Christian B. Nielsen, Patrick Norman, Jeppe Olsen, Jógvan Magnus H. Olsen, Anders Osted, Martin J. Packer, Filip Pawlowski, Thomas B. Pedersen, Patricio F. Provasi, Simen Reine, Zilvinas Rinkevicius, Torgeir A. Ruden, Kenneth Ruud, Vladimir V. Rybkin, Pawel Sałek, Claire C. M. Samson, Alfredo Sánchez de Merás, Trond Saue, Stephan P. A. Sauer, Bernd Schimmelpfennig, Kristian Sneskov, Arnfinn H. Steindal, Kristian O. Sylvester‐Hvid, Peter R. Taylor, Andrew M. Teale, Erik I. Tellgren, David P. Tew, Andreas J. Thorvaldsen, Lea Thøgersen, Olav Vahtras, Mark A. Watson, David J. D. Wilson, Marcin Ziolkowski, Hans Ågren
Published Online: Sep 23 2013
DOI:10.1002/wcms.1172

Abstract Full article on Wiley Online Library:   HTML | PDF
ChemShell—a modular software package for QM/MM simulations

Software Focus
Sebastian Metz, Johannes Kästner, Alexey A. Sokol, Thomas W. Keal, Paul Sherwood
Published Online: Jul 19 2013
DOI:10.1002/wcms.1163

Abstract Full article on Wiley Online Library:   HTML | PDF
Turbomole

Software Focus
Florian Weigend, Marek Sierka, Wim Klopper, Christof Hättig, Reinhart Ahlrichs, Filipp Furche
Published Online: Jul 08 2013
DOI:10.1002/wcms.1162

Abstract Full article on Wiley Online Library:   HTML | PDF
Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics

Software Focus
Mario Barbatti, Matthias Ruckenbauer, Felix Plasser, Jiri Pittner, Giovanni Granucci, Maurizio Persico, Hans Lischka
Published Online: Jun 13 2013
DOI:10.1002/wcms.1158

Abstract Full article on Wiley Online Library:   HTML | PDF
Q‐Chem: an engine for innovation

Software Focus
Anna I. Krylov, Peter M.W. Gill
Published Online: Nov 12 2012
DOI:10.1002/wcms.1122

Abstract Full article on Wiley Online Library:   HTML | PDF
MOLCAS—a software for multiconfigurational quantum chemistry calculations

Software Focus
Francesco Aquilante, Thomas Bondo Pedersen, Valera Veryazov, Roland Lindh
Published Online: Sep 13 2012
DOI:10.1002/wcms.1117

Abstract Full article on Wiley Online Library:   HTML | PDF
                                          1  2   next >        View All

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts