Research graph
References from GANSU lite: A zero-install, browser-based quantum chemistry platform. Local targets link to admitted publications; unresolved targets remain external evidence.
Unresolved reference
2016 · External reference
PySCF: the Python-based simulations of chemistry framework
2018 · External reference
Recent developments in the PySCF program package
10.1063/5.0006074 · 2020 · External reference
Recent developments in the general atomic and molecular electronic structure system
10.1063/5.0005188 · 2020 · External reference
The ORCA quantum chemistry program package
10.1063/5.0004608 · 2020 · External reference
NWChem: past, present, and future
10.1063/5.0004997 · 2020 · External reference
PSI4 1.4: open-source software for high-throughput quantum chemistry
10.1063/5.0006002 · 2020 · External reference
WebMO: web-based computational chemistry calculations in education and research
2022 · External reference
CalcUS: an open-source quantum chemistry web platform
10.1021/acs.jcim.1c01502 · 2022 · External reference
The molecule calculator: a web application for fast quantum mechanics-based estimation of molecular properties
10.1021/ed400164n · 2013 · External reference
A creative commons textbook for teaching scientific computing to chemistry students with Python and jupyter notebooks
10.1021/acs.jchemed.0c01071 · 2021 · External reference
Integrating Python into a physical chemistry lab
10.1021/acs.jchemed.2c00193 · 2022 · External reference
Integrating electronic structure theory calculations with Python and cheminformatics tools
10.1021/acs.jchemed.4c01171 · 2025 · External reference
Quick-QM-Spectra (QQMS): a website for the visualization of spectra and molecules from the output of free open-source electronic structure programs
10.1021/acs.jchemed.4c01547 · 2025 · External reference
Jmol — a paradigm shift in crystallographic visualization
10.1107/s0021889810030256 · 2010 · External reference
3Dmol.js: molecular visualization with WebGL
10.1093/bioinformatics/btu829 · 2015 · External reference
Mol* viewer: modern web app for 3D visualization and analysis of large biomolecular structures
10.1093/nar/gkab314 · 2021 · External reference
Free and open source software for computational chemistry education
2022 · External reference
Bringing the web up to speed with WebAssembly
2017 · External reference
GANSU: a GPU-native quantum chemistry framework for efficient hartree–fock and Post-HF calculations
10.3390/eng7050205 · 2026 · External reference
Unresolved reference
External reference
One- and two-electron integrals over cartesian Gaussian functions
10.1016/0021-9991(78)90092-x · 1978 · External reference
Efficient recursive computation of molecular integrals over cartesian Gaussian functions
10.1063/1.450106 · 1986 · External reference
Evaluation of molecular integrals over Gaussian Basis functions
10.1063/1.432807 · 1976 · External reference
A simple yet powerful upper bound for Coulomb integrals
10.1016/0009-2614(93)e1340-m · 1994 · External reference
Integral approximations for LCAO-SCF calculations
10.1016/0009-2614(93)89151-7 · 1993 · External reference
A multicenter numerical integration scheme for polyatomic molecules
10.1063/1.454033 · 1988 · External reference
Self-consistent molecular orbital Methods. I. use of Gaussian expansions of slater-type atomic orbitals
10.1063/1.1672392 · 1969 · External reference
Self-consistent molecular orbital Methods. XII. further extensions of Gaussian-type Basis sets for use in molecular orbital studies of organic molecules
10.1063/1.1677527 · 1972 · External reference
Gaussian Basis sets for use in correlated molecular Calculations. I. the atoms boron through neon and hydrogen
10.1063/1.456153 · 1989 · External reference
Electron affinities of the first-row atoms Revisited. Systematic Basis sets and wave functions
10.1063/1.462569 · 1992 · External reference
Balanced Basis sets of split Valence, triple zeta Valence and quadruple zeta Valence quality for H to RN: design and assessment of accuracy
10.1039/b508541a · 2005 · External reference
Molden: a pre- and post-processing program for molecular and electronic structures
10.1023/a:1008193805436 · 2000 · External reference
MOrbVis: browser-based molecular orbital visualization with WebGPU-Accelerated on-the-fly evaluation
10.1021/acsomega.6c04162 · 2026 · External reference
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
10.1186/1758-2946-4-17 · 2012 · External reference
New developments in molecular orbital theory
10.1103/revmodphys.23.69 · 1951 · External reference
Self-consistent orbitals for radicals
10.1063/1.1740120 · 1954 · External reference
Self-consistent equations including exchange and correlation effects
10.1103/physrev.140.a1133 · 1965 · External reference
Convergence acceleration of iterative Sequences. The case of SCF iteration
10.1016/0009-2614(80)80396-4 · 1980 · External reference
Improved SCF convergence acceleration
10.1002/jcc.540030413 · 1982 · External reference
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
10.1139/p80-159 · 1980 · External reference
Density-functional Exchange-Energy approximation with correct asymptotic behavior
10.1103/physreva.38.3098 · 1988 · External reference
Development of the colle–salvetti Correlation-Energy formula into a functional of the electron density
10.1103/physrevb.37.785 · 1988 · External reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · 1996 · External reference
Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids
10.1103/physrevlett.91.146401 · 2003 · External reference
Density-functional Thermochemistry. III. the role of exact exchange
10.1063/1.464913 · 1993 · External reference
Toward reliable density functional methods without adjustable parameters: the PBE0 model
10.1063/1.478522 · 1999 · External reference
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
10.1002/jcc.20495 · 2006 · External reference
Note on an approximation treatment for many-electron systems
10.1103/physrev.46.618 · 1934 · External reference
A full coupled-cluster singles and doubles model: the inclusion of disconnected triples
10.1063/1.443164 · 1982 · External reference
Toward a systematic molecular orbital theory for excited states
10.1021/j100180a030 · 1992 · External reference
Beyond the random-phase approximation: a new approximation scheme for the polarization propagator
10.1103/physreva.26.2395 · 1982 · External reference
Time-dependent density functional response theory for molecules
1995 · External reference
Derivative studies in hartree–fock and Møller–plesset theories
1979 · External reference
Unresolved reference
1955 · External reference
Unresolved reference
2006 · External reference
Geometry optimization by direct inversion in the iterative subspace
10.1016/s0022-2860(84)87198-7 · 1984 · External reference
Electronic population analysis on LCAO-MO molecular wave Functions. I
10.1063/1.1740588 · 1955 · External reference
On the non-orthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals
10.1063/1.1747632 · 1950 · External reference
Application of the pople–santry–segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane
10.1016/0040-4020(68)88057-3 · 1968 · External reference
The electronic orbitals, shapes, and spectra of polyatomic Molecules. Part I. AH2 molecules
10.1039/jr9530002260 · 1953 · External reference
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
10.1002/jcc.20495 · ExternalCitation · doi-reference
Improved SCF convergence acceleration
10.1002/jcc.540030413 · ExternalCitation · doi-reference
Convergence acceleration of iterative Sequences. The case of SCF iteration
10.1016/0009-2614(80)80396-4 · ExternalCitation · doi-reference
Integral approximations for LCAO-SCF calculations
10.1016/0009-2614(93)89151-7 · ExternalCitation · doi-reference
A simple yet powerful upper bound for Coulomb integrals
10.1016/0009-2614(93)e1340-m · ExternalCitation · doi-reference
One- and two-electron integrals over cartesian Gaussian functions
10.1016/0021-9991(78)90092-x · ExternalCitation · doi-reference
Application of the pople–santry–segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane
10.1016/0040-4020(68)88057-3 · ExternalCitation · doi-reference
Geometry optimization by direct inversion in the iterative subspace
10.1016/s0022-2860(84)87198-7 · ExternalCitation · doi-reference
A creative commons textbook for teaching scientific computing to chemistry students with Python and jupyter notebooks
10.1021/acs.jchemed.0c01071 · ExternalCitation · doi-reference
Integrating Python into a physical chemistry lab
10.1021/acs.jchemed.2c00193 · ExternalCitation · doi-reference
Integrating electronic structure theory calculations with Python and cheminformatics tools
10.1021/acs.jchemed.4c01171 · ExternalCitation · doi-reference
Quick-QM-Spectra (QQMS): a website for the visualization of spectra and molecules from the output of free open-source electronic structure programs
10.1021/acs.jchemed.4c01547 · ExternalCitation · doi-reference
CalcUS: an open-source quantum chemistry web platform
10.1021/acs.jcim.1c01502 · ExternalCitation · doi-reference
MOrbVis: browser-based molecular orbital visualization with WebGPU-Accelerated on-the-fly evaluation
10.1021/acsomega.6c04162 · ExternalCitation · doi-reference
The molecule calculator: a web application for fast quantum mechanics-based estimation of molecular properties
10.1021/ed400164n · ExternalCitation · doi-reference
Toward a systematic molecular orbital theory for excited states
10.1021/j100180a030 · ExternalCitation · doi-reference
Molden: a pre- and post-processing program for molecular and electronic structures
10.1023/a:1008193805436 · ExternalCitation · doi-reference
Balanced Basis sets of split Valence, triple zeta Valence and quadruple zeta Valence quality for H to RN: design and assessment of accuracy
10.1039/b508541a · ExternalCitation · doi-reference
The electronic orbitals, shapes, and spectra of polyatomic Molecules. Part I. AH2 molecules
10.1039/jr9530002260 · ExternalCitation · doi-reference
Self-consistent molecular orbital Methods. I. use of Gaussian expansions of slater-type atomic orbitals
10.1063/1.1672392 · ExternalCitation · doi-reference
Self-consistent molecular orbital Methods. XII. further extensions of Gaussian-type Basis sets for use in molecular orbital studies of organic molecules
10.1063/1.1677527 · ExternalCitation · doi-reference
Self-consistent orbitals for radicals
10.1063/1.1740120 · ExternalCitation · doi-reference
Electronic population analysis on LCAO-MO molecular wave Functions. I
10.1063/1.1740588 · ExternalCitation · doi-reference
On the non-orthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals
10.1063/1.1747632 · ExternalCitation · doi-reference
Evaluation of molecular integrals over Gaussian Basis functions
10.1063/1.432807 · ExternalCitation · doi-reference
A full coupled-cluster singles and doubles model: the inclusion of disconnected triples
10.1063/1.443164 · ExternalCitation · doi-reference
Efficient recursive computation of molecular integrals over cartesian Gaussian functions
10.1063/1.450106 · ExternalCitation · doi-reference
A multicenter numerical integration scheme for polyatomic molecules
10.1063/1.454033 · ExternalCitation · doi-reference
Gaussian Basis sets for use in correlated molecular Calculations. I. the atoms boron through neon and hydrogen
10.1063/1.456153 · ExternalCitation · doi-reference
Electron affinities of the first-row atoms Revisited. Systematic Basis sets and wave functions
10.1063/1.462569 · ExternalCitation · doi-reference
Density-functional Thermochemistry. III. the role of exact exchange
10.1063/1.464913 · ExternalCitation · doi-reference
Toward reliable density functional methods without adjustable parameters: the PBE0 model
10.1063/1.478522 · ExternalCitation · doi-reference
The ORCA quantum chemistry program package
10.1063/5.0004608 · ExternalCitation · doi-reference
NWChem: past, present, and future
10.1063/5.0004997 · ExternalCitation · doi-reference
Recent developments in the general atomic and molecular electronic structure system
10.1063/5.0005188 · ExternalCitation · doi-reference
PSI4 1.4: open-source software for high-throughput quantum chemistry
10.1063/5.0006002 · ExternalCitation · doi-reference
Recent developments in the PySCF program package
10.1063/5.0006074 · ExternalCitation · doi-reference
3Dmol.js: molecular visualization with WebGL
10.1093/bioinformatics/btu829 · ExternalCitation · doi-reference
Mol* viewer: modern web app for 3D visualization and analysis of large biomolecular structures
10.1093/nar/gkab314 · ExternalCitation · doi-reference
Self-consistent equations including exchange and correlation effects
10.1103/physrev.140.a1133 · ExternalCitation · doi-reference
Note on an approximation treatment for many-electron systems
10.1103/physrev.46.618 · ExternalCitation · doi-reference
Beyond the random-phase approximation: a new approximation scheme for the polarization propagator
10.1103/physreva.26.2395 · ExternalCitation · doi-reference
Density-functional Exchange-Energy approximation with correct asymptotic behavior
10.1103/physreva.38.3098 · ExternalCitation · doi-reference
Development of the colle–salvetti Correlation-Energy formula into a functional of the electron density
10.1103/physrevb.37.785 · ExternalCitation · doi-reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · ExternalCitation · doi-reference
Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids
10.1103/physrevlett.91.146401 · ExternalCitation · doi-reference
New developments in molecular orbital theory
10.1103/revmodphys.23.69 · ExternalCitation · doi-reference
Jmol — a paradigm shift in crystallographic visualization
10.1107/s0021889810030256 · ExternalCitation · doi-reference
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
10.1139/p80-159 · ExternalCitation · doi-reference
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
10.1186/1758-2946-4-17 · ExternalCitation · doi-reference
GANSU: a GPU-native quantum chemistry framework for efficient hartree–fock and Post-HF calculations
10.3390/eng7050205 · ExternalCitation · doi-reference
