| 1 | Configuration interaction calculations on the nitrogen molecule | International Journal of Quantum Chemistry | 1974 | 2,766 |
| 2 | A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation | International Journal of Quantum Chemistry | 1976 | 1,953 |
| 3 | Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study | International Journal of Quantum Chemistry | 2000 | 1,622 |
| 4 | 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 | 1,466 |
| 5 | Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences | International Journal of Quantum Chemistry | 2013 | 1,466 |
| 6 | Theoretical models incorporating electron correlation | International Journal of Quantum Chemistry | 1976 | 1,455 |
| 7 | Density-functional method for very large systems with LCAO basis sets | International Journal of Quantum Chemistry | 1997 | 1,440 |
| 8 | Approximate fourth-order perturbation theory of the electron correlation energy | International Journal of Quantum Chemistry | 1978 | 1,262 |
| 9 | CRYSTAL14: A program for theab initioinvestigation of crystalline solids | International Journal of Quantum Chemistry | 2014 | 1,160 |
| 10 | Relativistic regular two-component Hamiltonians | International Journal of Quantum Chemistry | 1996 | 1,060 |
| 11 | TD-DFT benchmarks: A review | International Journal of Quantum Chemistry | 2013 | 1,031 |
| 12 | Density functionals for coulomb systems | International Journal of Quantum Chemistry | 1983 | 1,000 |
| 13 | A diagnostic for determining the quality of single-reference electron correlation methods | International Journal of Quantum Chemistry | 1989 | 997 |
| 14 | Electron correlation theories and their application to the study of simple reaction potential surfaces | International Journal of Quantum Chemistry | 1978 | 989 |
| 15 | Møller-Plesset theory for atomic ground state energies | International Journal of Quantum Chemistry | 1975 | 920 |
| 16 | Long-range coherence and energy storage in biological systems | International Journal of Quantum Chemistry | 1968 | 812 |
| 17 | Three-dimensional numerical integration for electronic structure calculations | International Journal of Quantum Chemistry | 1988 | 742 |
| 18 | Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme | International Journal of Quantum Chemistry | 1996 | 690 |
| 19 | Density functional theory and the band gap problem | International Journal of Quantum Chemistry | 1985 | 660 |
| 20 | Constructing high‐dimensional neural network potentials: A tutorial review | International Journal of Quantum Chemistry | 2015 | 638 |
| 21 | A linear response, coupled-cluster theory for excitation energy | International Journal of Quantum Chemistry | 1984 | 637 |
| 22 | Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems | International Journal of Quantum Chemistry | 2014 | 612 |
| 23 | How similar is a molecule to another? An electron density measure of similarity between two molecular structures | International Journal of Quantum Chemistry | 1980 | 609 |
| 24 | 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 | 593 |
| 25 | Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs | International Journal of Quantum Chemistry | 1999 | 585 |
| 26 | A measure of electron localizability | International Journal of Quantum Chemistry | 2004 | 535 |
| 27 | A semi-empiricalMO theory for ionization potentials and electron affinities | International Journal of Quantum Chemistry | 1977 | 524 |
| 28 | Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy | International Journal of Quantum Chemistry | 1998 | 494 |
| 29 | Gaussian approximation potentials: A brief tutorial introduction | International Journal of Quantum Chemistry | 2015 | 484 |
| 30 | Simplifications in the generation and transformation of two-electron integrals in molecular calculations | International Journal of Quantum Chemistry | 1977 | 457 |
| 31 | Perturbative perspectives on the chemical reaction prediction problem | International Journal of Quantum Chemistry | 2005 | 442 |
| 32 | Improved lower bound on the indirect Coulomb energy | International Journal of Quantum Chemistry | 1981 | 434 |
| 33 | Bond orders and valences from ab initio wave functions | International Journal of Quantum Chemistry | 1986 | 427 |
| 34 | Scaling factors for the prediction of vibrational spectra. I. Benzene molecule | International Journal of Quantum Chemistry | 2000 | 411 |
| 35 | The ACES II program system | International Journal of Quantum Chemistry | 1992 | 402 |
| 36 | Bond order and valence: Relations to Mulliken's population analysis | International Journal of Quantum Chemistry | 1984 | 395 |
| 37 | Ionization energies of water from PNO-CI calculations | International Journal of Quantum Chemistry | 1971 | 385 |
| 38 | DFT and experimental studies of the structure and vibrational spectra of curcumin | International Journal of Quantum Chemistry | 2005 | 378 |
| 39 | Surface electrostatic potentials of halogenated methanes as indicators of directional intermolecular interactions | International Journal of Quantum Chemistry | 1992 | 373 |
| 40 | On bond orders and valences in theAb initio quantum chemical theory | International Journal of Quantum Chemistry | 1986 | 370 |
| 41 | Ab initio study of the nonlinear optical properties of urea: Electron correlation and dispersion effects | International Journal of Quantum Chemistry | 1995 | 368 |
| 42 | Crystal structure representations for machine learning models of formation energies | International Journal of Quantum Chemistry | 2015 | 361 |
| 43 | A progress report on the status of the COLUMBUSMRCI program system | International Journal of Quantum Chemistry | 1988 | 352 |
| 44 | Calculation of transition density matrices by nonunitary orbital transformations | International Journal of Quantum Chemistry | 1986 | 349 |
| 45 | A predicted new type of directional noncovalent interaction | International Journal of Quantum Chemistry | 2007 | 346 |
| 46 | Application of localized molecular orbitals to the solution of semiempirical self-consistent field equations | International Journal of Quantum Chemistry | 1996 | 331 |
| 47 | Adaptive machine learning framework to accelerate ab initio molecular dynamics | International Journal of Quantum Chemistry | 2015 | 329 |
| 48 | Intrinsic reaction coordinate: Calculation, bifurcation, and automated search | International Journal of Quantum Chemistry | 2015 | 328 |
| 49 | Applicability of coupled-pair theories to quasidegenerate electronic states: A model study | International Journal of Quantum Chemistry | 1980 | 324 |
| 50 | Basis set expansion of the dirac operator without variational collapse | International Journal of Quantum Chemistry | 1984 | 319 |
