# | Title | Journal | Year | Citations |
---|
1 | Configuration interaction calculations on the nitrogen molecule | International Journal of Quantum Chemistry | 1974 | 2,701 |
2 | A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation | International Journal of Quantum Chemistry | 1976 | 1,925 |
3 | Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study | International Journal of Quantum Chemistry | 2000 | 1,566 |
4 | Theoretical models incorporating electron correlation | International Journal of Quantum Chemistry | 1976 | 1,431 |
5 | Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences | International Journal of Quantum Chemistry | 2013 | 1,426 |
6 | Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem | International Journal of Quantum Chemistry | 1978 | 1,418 |
7 | Approximate fourth-order perturbation theory of the electron correlation energy | International Journal of Quantum Chemistry | 1978 | 1,247 |
8 | CRYSTAL14: A program for the ab initio investigation of crystalline solids | International Journal of Quantum Chemistry | 2014 | 1,151 |
9 | Relativistic regular two-component Hamiltonians | International Journal of Quantum Chemistry | 1996 | 1,039 |
10 | Density functionals for coulomb systems | International Journal of Quantum Chemistry | 1983 | 1,007 |
11 | Electron correlation theories and their application to the study of simple reaction potential surfaces | International Journal of Quantum Chemistry | 1978 | 975 |
12 | TD-DFT benchmarks: A review | International Journal of Quantum Chemistry | 2013 | 938 |
13 | Møller-Plesset theory for atomic ground state energies | International Journal of Quantum Chemistry | 1975 | 904 |
14 | A diagnostic for determining the quality of single-reference electron correlation methods | International Journal of Quantum Chemistry | 1989 | 902 |
15 | Long-range coherence and energy storage in biological systems | International Journal of Quantum Chemistry | 1968 | 816 |
16 | Three-dimensional numerical integration for electronic structure calculations | International Journal of Quantum Chemistry | 1988 | 740 |
17 | Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme | International Journal of Quantum Chemistry | 1996 | 684 |
18 | How similar is a molecule to another? An electron density measure of similarity between two molecular structures | International Journal of Quantum Chemistry | 1980 | 640 |
19 | A linear response, coupled-cluster theory for excitation energy | International Journal of Quantum Chemistry | 1984 | 618 |
20 | Density functional theory and the band gap problem | International Journal of Quantum Chemistry | 1985 | 607 |
21 | Constructing high‐dimensional neural network potentials: A tutorial review | International Journal of Quantum Chemistry | 2015 | 569 |
22 | Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodst | International Journal of Quantum Chemistry | 1971 | 533 |
23 | Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems | International Journal of Quantum Chemistry | 2014 | 533 |
24 | A measure of electron localizability | International Journal of Quantum Chemistry | 2004 | 525 |
25 | A semi-empiricalMO theory for ionization potentials and electron affinities | International Journal of Quantum Chemistry | 1977 | 517 |
26 | Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy | International Journal of Quantum Chemistry | 1998 | 497 |
27 | Perturbative perspectives on the chemical reaction prediction problem | International Journal of Quantum Chemistry | 2005 | 452 |
28 | Improved lower bound on the indirect Coulomb energy | International Journal of Quantum Chemistry | 1981 | 444 |
29 | Gaussian approximation potentials: A brief tutorial introduction | International Journal of Quantum Chemistry | 2015 | 442 |
30 | Simplifications in the generation and transformation of two-electron integrals in molecular calculations | International Journal of Quantum Chemistry | 1977 | 429 |
31 | Bond orders and valences from ab initio wave functions | International Journal of Quantum Chemistry | 1986 | 418 |
32 | Scaling factors for the prediction of vibrational spectra. I. Benzene molecule | International Journal of Quantum Chemistry | 2000 | 405 |
33 | The ACES II program system | International Journal of Quantum Chemistry | 1992 | 404 |
34 | Bond order and valence: Relations to Mulliken's population analysis | International Journal of Quantum Chemistry | 1984 | 382 |
35 | Ionization energies of water from PNO-CI calculations | International Journal of Quantum Chemistry | 1971 | 380 |
36 | On bond orders and valences in theAb initio quantum chemical theory | International Journal of Quantum Chemistry | 1986 | 375 |
37 | Surface electrostatic potentials of halogenated methanes as indicators of directional intermolecular interactions | International Journal of Quantum Chemistry | 1992 | 370 |
38 | DFT and experimental studies of the structure and vibrational spectra of curcumin | International Journal of Quantum Chemistry | 2005 | 359 |
39 | Ab initio study of the nonlinear optical properties of urea: Electron correlation and dispersion effects | International Journal of Quantum Chemistry | 1995 | 358 |
40 | Calculation of transition density matrices by nonunitary orbital transformations | International Journal of Quantum Chemistry | 1986 | 357 |
41 | A progress report on the status of the COLUMBUSMRCI program system | International Journal of Quantum Chemistry | 1988 | 353 |
42 | Application of localized molecular orbitals to the solution of semiempirical self-consistent field equations | International Journal of Quantum Chemistry | 1996 | 350 |
43 | A predicted new type of directional noncovalent interaction | International Journal of Quantum Chemistry | 2007 | 341 |
44 | Basis set expansion of the dirac operator without variational collapse | International Journal of Quantum Chemistry | 1984 | 336 |
45 | Crystal structure representations for machine learning models of formation energies | International Journal of Quantum Chemistry | 2015 | 334 |
46 | A ?Level-Shifting? method for converging closed shell Hartree-Fock wave functions | International Journal of Quantum Chemistry | 1973 | 316 |
47 | Generalized brillouin theorem for multiconfigurationalSCF theories | International Journal of Quantum Chemistry | 1968 | 313 |
48 | Adaptive machine learning framework to accelerate ab initio molecular dynamics | International Journal of Quantum Chemistry | 2015 | 313 |
49 | Applicability of coupled-pair theories to quasidegenerate electronic states: A model study | International Journal of Quantum Chemistry | 1980 | 310 |
50 | 2MOLCAS as a development platform for quantum chemistry software | International Journal of Quantum Chemistry | 2004 | 310 |