| Year |
Citation |
Score |
| 2023 |
Becke AD. Doubling down on density-functional theory. The Journal of Chemical Physics. 159. PMID 38146827 DOI: 10.1063/5.0178236 |
0.309 |
|
| 2023 |
Becke AD, Santra G, Martin JML. A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database. The Journal of Chemical Physics. 158. PMID 37094004 DOI: 10.1063/5.0141238 |
0.4 |
|
| 2022 |
Becke AD. Density-functional theory vs density-functional fits: The best of both. The Journal of Chemical Physics. 157: 234102. PMID 36550023 DOI: 10.1063/5.0128996 |
0.342 |
|
| 2022 |
Becke AD. Density-functional theory vs density-functional fits. The Journal of Chemical Physics. 156: 214101. PMID 35676143 DOI: 10.1063/5.0091198 |
0.397 |
|
| 2020 |
Feng X, Becke AD, Johnson ER. Computational modeling of piezochromism in molecular crystals. The Journal of Chemical Physics. 152: 234106. PMID 32571029 DOI: 10.1063/5.0011515 |
0.695 |
|
| 2019 |
Awoonor-Williams E, Isley WC, Dale SG, Johnson ER, Yu H, Becke AD, Roux B, Rowley CN. Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols. Journal of Computational Chemistry. PMID 31512279 DOI: 10.1002/Jcc.26064 |
0.769 |
|
| 2019 |
Becke AD. Dependence of the virial exciton model on basis set and exact-exchange fraction. The Journal of Chemical Physics. 150: 241101. PMID 31255067 DOI: 10.1063/1.5109675 |
0.425 |
|
| 2018 |
Feng X, Becke AD, Johnson ER. Communication: Becke's virial exciton model gives accurate charge-transfer excitation energies. The Journal of Chemical Physics. 149: 231101. PMID 30579291 DOI: 10.1063/1.5078515 |
0.711 |
|
| 2018 |
Dale SG, Becke AD, Johnson ER. Density-functional description of alkalides: introducing the alkalide state. Physical Chemistry Chemical Physics : Pccp. PMID 30324211 DOI: 10.1039/C8Cp04014A |
0.753 |
|
| 2018 |
LeBlanc LM, Dale SG, Taylor CR, Becke AD, Day GM, Johnson ER. Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals. Angewandte Chemie (International Ed. in English). PMID 30248221 DOI: 10.1002/Anie.201809381 |
0.735 |
|
| 2018 |
Becke AD. Communication: Optical gap in polyacetylene from a simple quantum chemistry exciton model. The Journal of Chemical Physics. 149: 081102. PMID 30193465 DOI: 10.1063/1.5050615 |
0.419 |
|
| 2018 |
Becke AD, Dale SG, Johnson ER. Communication: Correct charge transfer in CT complexes from the Becke'05 density functional. The Journal of Chemical Physics. 148: 211101. PMID 29884028 DOI: 10.1063/1.5039742 |
0.767 |
|
| 2018 |
Becke AD. Singlet-triplet splittings from the virial theorem and single-particle excitation energies. The Journal of Chemical Physics. 148: 044112. PMID 29390845 DOI: 10.1063/1.5012033 |
0.41 |
|
| 2017 |
Dale SG, Johnson ER, Becke AD. Interrogating the Becke'05 density functional for non-locality information. The Journal of Chemical Physics. 147: 154103. PMID 29055302 DOI: 10.1063/1.5000909 |
0.764 |
|
| 2017 |
Johnson ER, Becke AD. Communication: DFT treatment of strong correlation in 3d transition-metal diatomics. The Journal of Chemical Physics. 146: 211105. PMID 28595421 DOI: 10.1063/1.4985084 |
0.722 |
|
| 2016 |
Becke AD. Vertical excitation energies from the adiabatic connection. The Journal of Chemical Physics. 145: 194107. PMID 27875864 DOI: 10.1063/1.4967813 |
0.42 |
|
| 2015 |
Becke AD. Excited-state surfaces of ethylene from the B13 strong-correlation density functional Molecular Physics. 113: 1884-1889. DOI: 10.1080/00268976.2015.1020899 |
0.462 |
|
| 2014 |
Becke AD. Perspective: Fifty years of density-functional theory in chemical physics. The Journal of Chemical Physics. 140: 18A301. PMID 24832308 DOI: 10.1063/1.4869598 |
0.414 |
|
| 2013 |
Becke AD. Communication: Two-determinant mixing with a strong-correlation density functional. The Journal of Chemical Physics. 139: 021104. PMID 23862918 DOI: 10.1063/1.4812926 |
0.47 |
|
| 2013 |
Becke AD. Communication: Calibration of a strong-correlation density functional on transition-metal atoms. The Journal of Chemical Physics. 138: 161101. PMID 23635101 DOI: 10.1063/1.4802982 |
0.401 |
|
| 2013 |
Becke AD. Density functionals for static, dynamical, and strong correlation. The Journal of Chemical Physics. 138: 074109. PMID 23444999 DOI: 10.1063/1.4790598 |
0.426 |
|
| 2012 |
Arabi AA, Becke AD. Assessment of the PW86+PBE+XDM density functional on van der Waals complexes at non-equilibrium geometries. The Journal of Chemical Physics. 137: 014104. PMID 22779634 DOI: 10.1063/1.4731342 |
0.458 |
|
| 2012 |
Kannemann FO, Becke AD. Atomic volumes and polarizabilities in density-functional theory. The Journal of Chemical Physics. 136: 034109. PMID 22280746 DOI: 10.1063/1.3676064 |
0.376 |
|
| 2010 |
Becke AD, Arabi AA, Kannemann FO. Nonempirical density-functional theory for van der Waals interactions Canadian Journal of Chemistry. 88: 1057-1062. DOI: 10.1139/V10-073 |
0.385 |
|
| 2010 |
Kannemann FO, Becke AD. van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes Journal of Chemical Theory and Computation. 6: 1081-1088. DOI: 10.1021/Ct900699R |
0.489 |
|
| 2009 |
Kannemann FO, Becke AD. Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics. Journal of Chemical Theory and Computation. 5: 719-27. PMID 26609577 DOI: 10.1021/Ct800522R |
0.45 |
|
| 2009 |
Becke AD. A density-functional approximation for relativistic kinetic energy. The Journal of Chemical Physics. 131: 244118. PMID 20059065 DOI: 10.1063/1.3280730 |
0.451 |
|
| 2009 |
Johnson ER, Becke AD, Sherrill CD, DiLabio GA. Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes. The Journal of Chemical Physics. 131: 034111. PMID 19624185 DOI: 10.1063/1.3177061 |
0.722 |
|
| 2009 |
Johnson ER, Becke AD. Tests of an exact-exchange-based density-functional theory on transition-metal complexes Canadian Journal of Chemistry. 87: 1369-1373. DOI: 10.1139/V09-102 |
0.709 |
|
| 2009 |
Becke AD. Basis‐set‐free density‐functional quantum chemistry International Journal of Quantum Chemistry. 36: 599-609. DOI: 10.1002/Qua.560360862 |
0.446 |
|
| 2008 |
Johnson ER, Becke AD. A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks. The Journal of Chemical Physics. 128: 124105. PMID 18376906 DOI: 10.1063/1.2894878 |
0.743 |
|
| 2007 |
Becke AD, Johnson ER. Exchange-hole dipole moment and the dispersion interaction revisited. The Journal of Chemical Physics. 127: 154108. PMID 17949133 DOI: 10.1063/1.2795701 |
0.699 |
|
| 2007 |
Becke AD, Johnson ER. A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. The Journal of Chemical Physics. 127: 124108. PMID 17902894 DOI: 10.1063/1.2768530 |
0.746 |
|
| 2007 |
Johnson ER, Dickson RM, Becke AD. Density functionals and transition-metal atoms. The Journal of Chemical Physics. 126: 184104. PMID 17508789 DOI: 10.1063/1.2723118 |
0.729 |
|
| 2006 |
Becke AD, Johnson ER. A simple effective potential for exchange. The Journal of Chemical Physics. 124: 221101. PMID 16784253 DOI: 10.1063/1.2213970 |
0.697 |
|
| 2006 |
Johnson ER, Becke AD. A post-Hartree-Fock model of intermolecular interactions: inclusion of higher-order corrections. The Journal of Chemical Physics. 124: 174104. PMID 16689564 DOI: 10.1063/1.2190220 |
0.713 |
|
| 2006 |
Becke AD, Johnson ER. Exchange-hole dipole moment and the dispersion interaction: high-order dispersion coefficients. The Journal of Chemical Physics. 124: 14104. PMID 16409021 DOI: 10.1063/1.2139668 |
0.693 |
|
| 2006 |
Johnson ER, Becke AD. Van der Waals interactions from the exchange hole dipole moment: Application to bio-organic benchmark systems Chemical Physics Letters. 432: 600-603. DOI: 10.1016/J.Cplett.2006.10.094 |
0.701 |
|
| 2005 |
Dickson RM, Becke AD. Reaction barrier heights from an exact-exchange-based density-functional correlation model. The Journal of Chemical Physics. 123: 111101. PMID 16392542 DOI: 10.1063/1.2035587 |
0.424 |
|
| 2005 |
Becke AD, Johnson ER. A density-functional model of the dispersion interaction. The Journal of Chemical Physics. 123: 154101. PMID 16252936 DOI: 10.1063/1.2065267 |
0.752 |
|
| 2005 |
Johnson ER, Becke AD. A post-Hartree-Fock model of intermolecular interactions. The Journal of Chemical Physics. 123: 24101. PMID 16050735 DOI: 10.1063/1.1949201 |
0.734 |
|
| 2005 |
Becke AD, Johnson ER. Exchange-hole dipole moment and the dispersion interaction. The Journal of Chemical Physics. 122: 154104. PMID 15945622 DOI: 10.1063/1.1884601 |
0.704 |
|
| 2005 |
Becke AD. Real-space post-Hartree-Fock correlation models. The Journal of Chemical Physics. 122: 064101. PMID 15740361 DOI: 10.1063/1.1844493 |
0.38 |
|
| 2003 |
Becke AD. A real-space model of nondynamical correlation Journal of Chemical Physics. 119: 2972-2977. DOI: 10.1063/1.1589733 |
0.365 |
|
| 2002 |
Becke AD. Current density in exchange-correlation functionals: Application to atomic states The Journal of Chemical Physics. 117: 6935-6938. DOI: 10.1063/1.1503772 |
0.459 |
|
| 2002 |
Schmider HL, Becke AD. Two functions of the density matrix and their relation to the chemical bond Journal of Chemical Physics. 116: 3184-3193. DOI: 10.1063/1.1431271 |
0.469 |
|
| 2000 |
Becke AD. Simulation of delocalized exchange by local density functionals Journal of Chemical Physics. 112: 4020-4026. DOI: 10.1063/1.480951 |
0.514 |
|
| 2000 |
Schmider H, Becke A. Chemical content of the kinetic energy density Journal of Molecular Structure: Theochem. 527: 51-61. DOI: 10.1016/S0166-1280(00)00477-2 |
0.447 |
|
| 1999 |
Becke AD. Exploring the limits of gradient corrections in density functional theory Journal of Computational Chemistry. 20: 63-69. DOI: 10.1002/(Sici)1096-987X(19990115)20:1<63::Aid-Jcc8>3.0.Co;2-A |
0.451 |
|
| 1998 |
Schmider HL, Becke AD. Density functionals from the extended G2 test set: Second-order gradient corrections Journal of Chemical Physics. 109: 8188-8199. DOI: 10.1063/1.477481 |
0.411 |
|
| 1998 |
Becke AD. A new inhomogeneity parameter in density-functional theory Journal of Chemical Physics. 109: 2092-2098. DOI: 10.1063/1.476722 |
0.445 |
|
| 1998 |
Schmider HL, Becke AD. Optimized density functionals from the extended G2 test set Journal of Chemical Physics. 108: 9624-9631. DOI: 10.1063/1.476438 |
0.387 |
|
| 1997 |
Becke AD. Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals The Journal of Chemical Physics. 107: 8554-8560. DOI: 10.1063/1.475007 |
0.471 |
|
| 1996 |
Becke AD. Current-density dependent exchange- correlation functionals Canadian Journal of Chemistry. 74: 995-997. DOI: 10.1139/V96-110 |
0.463 |
|
| 1996 |
Becke AD. Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing The Journal of Chemical Physics. 104: 1040-1046. DOI: 10.1063/1.470829 |
0.4 |
|
| 1996 |
Dickson RM, Becke AD. Local Density-Functional Polarizabilities and Hyperpolarizabilities at the Basis-Set Limit The Journal of Physical Chemistry. 100: 16105-16108. DOI: 10.1021/Jp9605966 |
0.418 |
|
| 1995 |
Wang J, Becke AD, Smith VH. Evaluation of 〈S2〉 in restricted, unrestricted Hartree–Fock, and density functional based theories The Journal of Chemical Physics. 102: 3477-3480. DOI: 10.1063/1.468585 |
0.44 |
|
| 1995 |
Edgecombe KE, Becke AD. Cr2 in density-functional theory: approximate spin projection Chemical Physics Letters. 244: 427-432. DOI: 10.1016/0009-2614(95)00945-Z |
0.405 |
|
| 1995 |
Pérez-Jordá J, Becke A. A density-functional study of van der Waals forces: rare gas diatomics Chemical Physics Letters. 233: 134-137. DOI: 10.1016/0009-2614(94)01402-H |
0.455 |
|
| 1995 |
Becke AD, Savin A, Stoll H. Extension of the local-spin-density exchange-correlation approximation to multiplet states Theoretica Chimica Acta. 91: 147-156. DOI: 10.1007/Bf01114982 |
0.369 |
|
| 1994 |
Pérez‐Jordá JM, Becke AD, San‐Fabián E. Automatic numerical integration techniques for polyatomic molecules The Journal of Chemical Physics. 100: 6520-6534. DOI: 10.1063/1.467061 |
0.311 |
|
| 1994 |
Becke AD. Thermochemical tests of a kinetic-energy dependent exchange-correlation approximation International Journal of Quantum Chemistry. 52: 625-632. DOI: 10.1002/Qua.560520855 |
0.469 |
|
| 1993 |
Dickson RM, Becke AD. Basis‐set‐free local density‐functional calculations of geometries of polyatomic molecules Journal of Chemical Physics. 99: 3898-3905. DOI: 10.1063/1.466134 |
0.418 |
|
| 1993 |
Becke AD. Density-functional thermochemistry. III. The role of exact exchange Journal of Chemical Physics. 98: 5648-5652. DOI: 10.1063/1.464913 |
0.468 |
|
| 1993 |
Becke AD. A New Mixing of Hartree-Fock and Local Density-Functional Theories Journal of Chemical Physics. 98: 1372-1377. DOI: 10.1063/1.464304 |
0.412 |
|
| 1992 |
Becke AD. Density-functional thermochemistry. II: The effect of the Perdew-Wang generalized-gradient correlation correction Journal of Chemical Physics. 97: 9173-9177. DOI: 10.1063/1.463343 |
0.455 |
|
| 1992 |
Becke AD. Density-functional thermochemistry. I. The effect of the exchange-only gradient correction Journal of Chemical Physics. 96: 2155-2160. DOI: 10.1063/1.462066 |
0.439 |
|
| 1991 |
Savin A, Becke AD, Flad J, Nesper R, Preuss H, von Schnering HG. Ein neuer Blick auf die Elektronenlokalisierung Angewandte Chemie. 103: 421-424. DOI: 10.1002/Ange.19911030410 |
0.369 |
|
| 1990 |
Becke AD, Edgecombe KE. A simple measure of electron localization in atomic and molecular systems The Journal of Chemical Physics. 92: 5397-5403. DOI: 10.1063/1.458517 |
0.343 |
|
| 1990 |
Becke AD, Dickson RM. Numerical solution of Schrödinger’s equation in polyatomic molecules Journal of Chemical Physics. 92: 3610-3612. DOI: 10.1063/1.457869 |
0.3 |
|
| 1988 |
Becke AD. Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A. 38: 3098-3100. PMID 9900728 DOI: 10.1103/Physreva.38.3098 |
0.475 |
|
| 1988 |
Becke AD, Dickson RM. Numerical solution of Poisson’s equation in polyatomic molecules Journal of Chemical Physics. 89: 2993-2997. DOI: 10.1063/1.455005 |
0.337 |
|
| 1988 |
Becke AD. Correlation energy of an inhomogeneous electron gas: A coordinate‐space model Journal of Chemical Physics. 88: 1053-1062. DOI: 10.1063/1.454274 |
0.353 |
|
| 1988 |
Becke AD. A multicenter numerical integration scheme for polyatomic molecules The Journal of Chemical Physics. 88: 2547-2553. DOI: 10.1063/1.454033 |
0.311 |
|
| 1987 |
Ziegler T, Tschinke V, Becke A. A theoretical study on the strength of multiple metal-metal bonds in binuclear complexes and transition-metal dimers by a non-local density functional method Polyhedron. 6: 685-693. DOI: 10.1016/S0277-5387(00)86876-X |
0.305 |
|
| 1986 |
Becke AD. On the large‐gradient behavior of the density functional exchange energy Journal of Chemical Physics. 85: 7184-7187. DOI: 10.1063/1.451353 |
0.484 |
|
| 1986 |
Becke AD. Density Functional Calculations of Molecular Bond Energies Journal of Chemical Physics. 84: 4524-4529. DOI: 10.1063/1.450025 |
0.465 |
|
| 1985 |
Becke AD. Local exchange-correlation approximations and first-row molecular dissociation energies International Journal of Quantum Chemistry. 27: 585-594. DOI: 10.1002/Qua.560270507 |
0.439 |
|
| 1983 |
Becke AD. Numerical Hartree-Fock-Slater Calculations on Diatomic-Molecules - Addendum Journal of Chemical Physics. 78: 4787-4788. DOI: 10.1063/1.445285 |
0.393 |
|
| 1983 |
Becke AD. Hartree–Fock exchange energy of an inhomogeneous electron gas International Journal of Quantum Chemistry. 23: 1915-1922. DOI: 10.1002/Qua.560230605 |
0.454 |
|
| 1982 |
Becke AD. Numerical Hartree-Fock-Slater Calculations on Diatomic Molecules Journal of Chemical Physics. 76: 6037-6045. DOI: 10.1063/1.442958 |
0.415 |
|
| 1979 |
Ko CM, Borysowicz JR, Becke AD, Sprung DWL. A note on least squares fitting with normalization parameters Nuclear Physics, Section A. 319: 175-181. DOI: 10.1016/0375-9474(79)90179-9 |
0.559 |
|
| 1977 |
Becke AD, Sprung DWL. Least square fits with normalization parameters and linear constraints Nuclear Physics, Section A. 284: 425-428. DOI: 10.1016/0375-9474(77)90394-3 |
0.531 |
|
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