Molecular Physics

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#	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	Multiple absorption of laser photons by atoms	Journal of Physics B: Atomic and Molecular Physics	1973	1,020
26	Configurational bias Monte Carlo: a new sampling scheme for flexible chains	Molecular Physics	1992	1,016
27	Hoover NPT dynamics for systems varying in shape and size	Molecular Physics	1993	1,003
28	Anharmonic force constant calculations	Molecular Physics	1972	934
29	A hybrid Gaussian and plane wave density functional scheme	Molecular Physics	1997	905
30	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
31	A hybrid Gaussian and plane wave density functional scheme	Molecular Physics	1997	881
32	An analysis of the accuracy of Langevin and molecular dynamics algorithms	Molecular Physics	1988	865
33	Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions	Molecular Physics	2000	856
34	Hypersensitive pseudoquadrupole transitions in lanthanides	Molecular Physics	1964	846
35	Distributed multipole analysis	Molecular Physics	1985	839
36	Molecular multipole moments	Molecular Physics	1966	793
37	Viscoelastic surfactant solutions: model systems for rheological research	Molecular Physics	1991	762
38	Equation of state for the Lennard-Jones fluid	Molecular Physics	1979	757
39	A rescaled MSA structure factor for dilute charged colloidal dispersions	Molecular Physics	1982	750
40	Using collective variables to drive molecular dynamics simulations	Molecular Physics	2013	750
41	Mean spherical model for asymmetric electrolytes	Molecular Physics	1975	709
42	Temperature and size dependence for Monte Carlo simulations of TIP4P water	Molecular Physics	1985	706
43	Self-consistent field theory of the electron spin distribution in π-electron radicals	Molecular Physics	1960	693
44	Radiofrequency Spectroscopy of Stored Ions I: Storage	Advances in Atomic and Molecular Physics	1968	665
45	On the Curie points and high temperature susceptibilities of Heisenberg model ferromagnetics	Molecular Physics	1958	655
46	Monte Carlo studies of the dielectric properties of water-like models	Molecular Physics	1973	646
47	PNO-CI and PNO-CEPA studies of electron correlation effects	Molecular Physics	1976	621
48	Monte Carlo study of the isotropic and nematic phases of infinitely thin hard platelets	Molecular Physics	1984	618
49	Phase equilibria of fluid interfaces and confined fluids	Molecular Physics	1987	597
50	The R-Matrix Theory of Atomic Processes	Advances in Atomic and Molecular Physics	1976	595
51	Dressed-atom description of resonance fluorescence and absorption spectra of a multi-level atom in an intense laser beam	Journal of Physics B: Atomic and Molecular Physics	1977	594
52	Dipole moment fluctuation formulas in computer simulations of polar systems	Molecular Physics	1983	590
53	Liquid argon: Monte carlo and molecular dynamics calculations	Molecular Physics	1971	575
54	Molecular orbital theory of nuclear spin coupling constants	Molecular Physics	1964	562
55	Conical intersections and double excitations in time-dependent density functional theory	Molecular Physics	2006	557
56	Molecular dynamics without effective potentials via the Car-Parrinello approach	Molecular Physics	1990	552
57	Ab initiopseudopotentials for Hg through Rn	Molecular Physics	1991	550
58	Hydrogen bonds in water	Molecular Physics	1983	549
59	Properties of autoionizing states of He	Journal of Physics B: Atomic and Molecular Physics	1968	545
60	Third-order multireference perturbation theory The CASPT3 method	Molecular Physics	1996	545
61	High resolution solid-state N.M.R.	Molecular Physics	1988	541
62	One-body Green's function for atoms and molecules: theory and application	Journal of Physics B: Atomic and Molecular Physics	1975	519
63	Gauge invariance and relativistic radiative transitions	Journal of Physics B: Atomic and Molecular Physics	1974	513
64	Atomic and Molecular Polarizabilities-A Review of Recent Advances	Advances in Atomic and Molecular Physics	1978	513
65	Direct calculation of ionization energies	Molecular Physics	1973	512
66	A classical model for multiple-electron capture in slow collisions of highly charged ions with atoms	Journal of Physics B: Atomic and Molecular Physics	1986	511
67	Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?	Molecular Physics	1999	511
68	Cross polarization in the tilted frame: assignment and spectral simplification in heteronuclear spin systems	Molecular Physics	1998	508
69	Self-consistent reaction field theory of solvent effects	Molecular Physics	1975	505
70	Spectroscopic nuclear quadrupole moments	Molecular Physics	2001	505
71	X-ray photoelectron spectroscopy of copper compounds	Molecular Physics	1972	498
72	Semiphenomenological optical model for electron scattering on atoms	Journal of Physics B: Atomic and Molecular Physics	1973	498
73	Atomic data for opacity calculations. II. Computational methods	Journal of Physics B: Atomic and Molecular Physics	1987	497
74	The GAMESS-UK electronic structure package: algorithms, developments and applications	Molecular Physics	2005	484
75	Atomic data for opacity calculations. I. General description	Journal of Physics B: Atomic and Molecular Physics	1987	482
76	A new determination of the ground state interatomic potential for He2	Molecular Physics	1987	478
77	Theory of anisotropic hyperfine interactions inπ-electron radicals	Molecular Physics	1959	476
78	A variational solution of the time-dependent Schrodinger equation	Molecular Physics	1964	472
79	An investigation of the structure near the L2,3edges of argon, the M4,5edges of krypton and the N4,5edges of xenon, using electron impact with high resolution	Journal of Physics B: Atomic and Molecular Physics	1977	467
80	Ionisation of atoms by ion impact	Journal of Physics B: Atomic and Molecular Physics	1983	467
81	A new order parameter for tetrahedral configurations	Molecular Physics	1998	466
82	Algorithms for brownian dynamics	Molecular Physics	1982	462
83	The hard ellipsoid-of-revolution fluid	Molecular Physics	1985	457
84	Flowing Afterglow Measurements of Ion-Neutral Reactions	Advances in Atomic and Molecular Physics	1969	449
85	Year-2008 nuclear quadrupole moments	Molecular Physics	2008	437
86	Molecular Applications of Quantum Defect Theory	Advances in Atomic and Molecular Physics	1985	436
87	The angular overlap model, an attempt to revive the ligand field approaches	Molecular Physics	1965	433
88	Pseudopotentials for main group elements (IIIa through VIIa)	Molecular Physics	1988	429
89	Singularity free algorithm for molecular dynamics simulation of rigid polyatomics	Molecular Physics	1977	428
90	The radial distribution function for a fluid of hard spheres at high densities	Molecular Physics	1973	426
91	Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid	Molecular Physics	1975	423
92	Vapour liquid equilibria of the Lennard-Jones fluid from theNpTplus test particle method	Molecular Physics	1992	420
93	Electron scattering by complex atoms	Journal of Physics B: Atomic and Molecular Physics	1971	418
94	Rayleigh and Raman scattering from optically active molecules	Molecular Physics	1971	415
95	Neutron incoherent scattering law for diffusion in a potential of spherical symmetry: general formalism and application to diffusion inside a sphere	Molecular Physics	1980	415
96	The anharmonic force field and equilibrium structure of methane	Molecular Physics	1979	414
97	The Rayleigh-Schrodinger perturbation and the linked-diagram theorem for a multi-configurational model space	Journal of Physics B: Atomic and Molecular Physics	1974	413
98	Accuracy of energy-adjusted quasirelativisticab initiopseudopotentials	Molecular Physics	1993	413
99	A molecular dynamics study of polarizable water	Molecular Physics	1989	407
100	On the representatation of orientation space	Molecular Physics	1977	406

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