Molecular Physics

1.6(top 50%)

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17.9K(top 1%)

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504.2K(top 1%)

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220(top 1%)

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1.6(top 50%)

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19.3K

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516.7K

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414(top 1%)

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Top Articles

#	Title	Journal	Year	Citations
1	The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors	Molecular Physics	1970	20,046
2	A molecular dynamics method for simulations in the canonical ensemble	Molecular Physics	1984	8,175
3	Self-consistent perturbation theory of diamagnetism	Molecular Physics	1974	4,026
4	Ab initio energy-adjusted pseudopotentials for elements of groups 13–17	Molecular Physics	1993	2,669
5	Constant pressure molecular dynamics for molecular systems	Molecular Physics	1983	2,652
6	Advances in molecular quantum chemistry contained in the Q-Chem 4 program package	Molecular Physics	2015	2,561
7	The energy gap law for radiationless transitions in large molecules	Molecular Physics	1970	2,270
8	Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules	Molecular Physics	1969	2,225
9	Accuracy of AHnequilibrium geometries by single determinant molecular orbital theory	Molecular Physics	1974	2,038
10	Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble	Molecular Physics	1987	1,834
11	Algorithms for macromolecular dynamics and constraint dynamics	Molecular Physics	1977	1,616
12	Elucidation of cross relaxation in liquids by two-dimensional N.M.R. spectroscopy	Molecular Physics	1980	1,526
13	Explicit reversible integrators for extended systems dynamics	Molecular Physics	1996	1,508
14	Left-right correlation energy	Molecular Physics	2001	1,487
15	Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals	Molecular Physics	2017	1,401
16	Perturbation theory of the non-linear optical polarization of an isolated system	Molecular Physics	1971	1,280
17	The Lennard-Jones equation of state revisited	Molecular Physics	1993	1,245
18	Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble	Molecular Physics	2002	1,239
19	Phase equilibria of associating fluids	Molecular Physics	1988	1,107
20	Phase equilibria of associating fluids	Molecular Physics	1988	1,102
21	An analytic structure factor for macroion solutions	Molecular Physics	1981	1,088
22	Phase equilibria by simulation in the Gibbs ensemble	Molecular Physics	1988	1,070
23	Simplification of the molecular vibration-rotation hamiltonian	Molecular Physics	1968	1,031
24	The symmetry groups of non-rigid molecules	Molecular Physics	1963	1,029
25	Configurational bias Monte Carlo: a new sampling scheme for flexible chains	Molecular Physics	1992	1,016
26	Hoover NPT dynamics for systems varying in shape and size	Molecular Physics	1993	1,003
27	Anharmonic force constant calculations	Molecular Physics	1972	934
28	A hybrid Gaussian and plane wave density functional scheme	Molecular Physics	1997	905
29	Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques	Molecular Physics	1978	901
30	A hybrid Gaussian and plane wave density functional scheme	Molecular Physics	1997	881
31	An analysis of the accuracy of Langevin and molecular dynamics algorithms	Molecular Physics	1988	865
32	Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions	Molecular Physics	2000	856
33	Hypersensitive pseudoquadrupole transitions in lanthanides	Molecular Physics	1964	846
34	Distributed multipole analysis	Molecular Physics	1985	839
35	Molecular multipole moments	Molecular Physics	1966	793
36	Viscoelastic surfactant solutions: model systems for rheological research	Molecular Physics	1991	762
37	Equation of state for the Lennard-Jones fluid	Molecular Physics	1979	757
38	A rescaled MSA structure factor for dilute charged colloidal dispersions	Molecular Physics	1982	750
39	Using collective variables to drive molecular dynamics simulations	Molecular Physics	2013	750
40	Mean spherical model for asymmetric electrolytes	Molecular Physics	1975	709
41	Temperature and size dependence for Monte Carlo simulations of TIP4P water	Molecular Physics	1985	706
42	Self-consistent field theory of the electron spin distribution in π-electron radicals	Molecular Physics	1960	693
43	On the Curie points and high temperature susceptibilities of Heisenberg model ferromagnetics	Molecular Physics	1958	655
44	Monte Carlo studies of the dielectric properties of water-like models	Molecular Physics	1973	646
45	PNO-CI and PNO-CEPA studies of electron correlation effects	Molecular Physics	1976	621
46	Monte Carlo study of the isotropic and nematic phases of infinitely thin hard platelets	Molecular Physics	1984	618
47	Phase equilibria of fluid interfaces and confined fluids	Molecular Physics	1987	597
48	Dipole moment fluctuation formulas in computer simulations of polar systems	Molecular Physics	1983	590
49	Liquid argon: Monte carlo and molecular dynamics calculations	Molecular Physics	1971	575
50	Molecular orbital theory of nuclear spin coupling constants	Molecular Physics	1964	562

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