Skip to search form
Skip to main content
Skip to account menu
Semantic Scholar
Semantic Scholar's Logo
Search 236,464,185 papers from all fields of science
Search
Sign In
Create Free Account
List of quantum chemistry and solid-state physics software
Known as:
List of quantum chemistry and solid state physics software
, Quantum chemistry computer programs
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock…
Expand
Wikipedia
(opens in a new tab)
Create Alert
Alert
Related topics
Related topics
50 relations
ABINIT
ACES (computational chemistry)
Basis set (chemistry)
BigDFT
Expand
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2019
2019
Real-space numerical grid methods: The next generation of electronic structure codes
J. Chelikowsky
2019
Corpus ID: 88481503
2018
2018
Research data supporting "C2x: a tool for visualisation and input preparation for Castep and other electronic structure codes"
M. Rutter
2018
Corpus ID: 64742276
Source code and test suite of c2x v2.05 as submitted with the referenced paper. More recent revisions may be available from http…
Expand
2017
2017
Modern rigorous macromolecular crystallographic refinement using mixed QM/MM functional methods as implemented in DivCon
O. Borbulevych
,
Lance M. Westerhoff
2017
Corpus ID: 104110776
Conventional macromolecular crystallographic refinement relies on stereochemistry restraints and rudimentary energy functionals…
Expand
2017
2017
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
G. Fisicaro
,
L. Genovese
,
O. Andreussi
,
N. Marzari
,
S. Goedecker
2017
Corpus ID: 40978338
2016
2016
Charge partitioning theory and methodology †
T. Manz
,
Nidia Gabaldon Limas
2016
Corpus ID: 21743501
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize key information about the partitioning…
Expand
Review
2014
Review
2014
Industry interactions of the electronic structure research community in Europe
G. Goldbeck
2014
Corpus ID: 575135
We acknowledge financial support from the University of Cambridge and the Psi-k network in the production of this report. Psi-k…
Expand
2011
2011
ESTEST: A Framework for the Verification and Validation of Electronic Structure Codes
G. Yuan
,
F. Gygi
2011
Corpus ID: 60965599
2011
2011
Performance Models for Electronic Structure Methods on Modern Computer Architectures
J. Antony
2011
Corpus ID: 26361609
Electronic structure codes are computationally intensive scientific applications used to probe and elucidate chemical processes…
Expand
1995
1995
Combining the QMR method with first principles electronic structure codes
N. Nachtigal
,
W. Shelton
,
G. M. Stocks
1995
Corpus ID: 17175315
First principles methods are used to aid the metallurgist in the investigation and design of new materials. However, these…
Expand
1990
1990
OMNIFACE : a Cooperative Environment for Quantum Chemistry Programs
A. Fabiano
,
C. Bettini
,
S. Chin
1990
Corpus ID: 145963559