# | Title | Journal | Year | Citations |
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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 |