Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
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Overview
publication venue for
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On the validity of the Stokes-Einstein relation for various water force fields.
118:e1702729-e1702729.
2020
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Novel methodology for the calculation of the enthalpy of enclathration of methane hydrates using molecular dynamics simulations.
118:e1711976-e1711976.
2020
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Theoretical investigation of intramolecular -type hydrogen bonding and internal rotation of 2-cyclopropen-1-ol, 2-cyclopropen-1-thiol and 2-cyclopropen-1-amine.
117:1404-1412.
2019
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Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture*.
117:3791-3805.
2019
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Computation of partial molar properties using continuous fractional component Monte Carlo.
116:3331-3344.
2018
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Using clathrate hydrates for gas storage and gas-mixture separations: experimental and computational studies at multiple length scales.
116:2041-2060.
2018
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Storage of H-2 in Clathrate Hydrates: Evaluation of Different Force-Fields used in Monte Carlo Simulations.
115:1274-1285.
2017
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An equation of state based upon a ratio of polynomials (rational) form for the residual Helmholtz energy: application to nitrogen, argon and methane.
115:1417-1434.
2017
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Molecular dynamics simulations of pure methane and carbon dioxide hydrates: lattice constants and derivative properties.
114:2672-2687.
2016
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The effect of lattice constant on the storage capacity of hydrogen hydrates: a Monte Carlo study.
114:2664-2671.
2016
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Thermodynamics 2015 Conference Copenhagen, Denmark, 15-18 September 2015 FOREWORD.
114:2569-2573.
2016
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Nanopore wall effect on surface tension of methane.
113:3506-3513.
2015
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Atomistic Molecular Dynamics Simulations of H2O Diffusivity in Liquid and Supercritical CO2 (vol 113, pg 2805, 2015).
113:3383-3383.
2015
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Atomistic molecular dynamics simulations of H2O diffusivity in liquid and supercritical CO2.
113:2805-2814.
2015
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Nanopore wall effect on surface tension of methane.
113:3506-3513.
2015
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Analysis of the heterogeneous dynamics of imidazolium-based [Tf2N-] ionic liquids using molecular simulation.
112:2694-2706.
2014
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Influence of combining rules on the cavity occupancy of clathrate hydrates by Monte Carlo simulations.
112:2258-2274.
2014
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A perturbative description of non-adiabatic effects in methoxy vibrations.
112:3138-3143.
2014
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Effect of molecular structure on fluid transport through carbon nanotubes.
112:2658-2664.
2014
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Analytical eigenspectra of alternant edge-weighted graphs of linear chains and cycles: some applications.
112:2093-2106.
2014
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Figuration and detection of single molecules.
110:1993-2000.
2012
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Thermodynamics 2011 Conference Athens, Greece, 31 August-3 September 2011 http://www.thermodynamics2011.org/ FOREWORD.
110:1053-1056.
2012
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A complex scaled multiconfigurational time-dependent Hartree-Fock method for studying resonant states.
110:663-667.
2012
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THE INFLUENCE OF O-17 ENRICHED OXYGEN DONOR LIGANDS ON THE ELECTRONIC SPIN RELAXATION BEHAVIOR OF PARAMAGNETIC METAL-IONS.
75:1285-1300.
2011
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The effect of vibrational motion on the dynamics of shape resonant photoionization of BF3 leading to the E(2)A(1)' state of BF3+.
108:1055-1067.
2010
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Time-delayed coherent Raman spectroseopy.
106:587-594.
2008
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Circular dichroism in molecular frame photoemission.
105:1757-1768.
2007
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Equilibrium adsorption of water-like molecules on single nanospheres.
105:961-966.
2007
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The determination of low lying ionization potentials of BN, BN+ and B2N and photodetachment energies of BN- and B2N- using the multiconfigurational spin tensor electron propagator method.
101:165-174.
2003
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Platinum nanoclusters on graphite substrates: a molecular dynamics study.
100:2165-2174.
2002
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On the calculation of the chemical potential using the particle deletion scheme.
96:905-913.
1999
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On the calculation of the chemical potential using the particle deletion scheme.
96:905-913.
1999
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Density functional study of amine sensitization of nitromethane.
89:1511-1520.
1996
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Molecular dynamics with a variable number of molecules.
72:169-175.
1991
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HEISENBERG-MODEL CLUSTER-EXPANSION FOR HALF-FILLED HUBBARD AND PPP MODELS.
66:317-332.
1989
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FREQUENCY-DEPENDENT POLARIZABILITIES IN A MULTICONFIGURATIONAL TIME-DEPENDENT HARTREE-FOCK APPROXIMATION.
41:409-420.
1980
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NUMERICAL STUDY OF THE CONVERGENCY OF 2ND AND APPROXIMATE 2ND-ORDER MULTICONFIGURATION HARTREE-FOCK PROCEDURES.
39:587-596.
1980
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ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPLEXES CONTAINING ORGANIC LIGANDS .3. LOW-ENERGY PHOTOELECTRON-SPECTRA AND AB-INITIO SCF-MO CALCULATIONS OF IRON TRICARBONYL CYCLOBUTADIENE.
30:839-848.
1975
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ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPLEXES CONTAINING ORGANIC LIGANDS .1. LOW AND HIGH-ENERGY PHOTOELECTRON-SPECTRA AND AB-INITIO SCF-MO CALCULATIONS OF IRON TRICARBONYL BUTADIENE.
28:1193-1205.
1974
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AB-INITIO MOLECULAR-ORBITAL CALCULATIONS OF TRANSITION-METAL COMPLEXES .4. ELECTRONIC-STRUCTURE OF MN(CO)5H, MN(CO)5CH3, MN(CO)5CL AND MN(CO)5CN.
25:629-640.
1973
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Internal conversion in large molecules.
22:585-592.
1971
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Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid
2012
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Modeling the phase equilibria of a H2O-CO2 mixture with PC-SAFT and tPC-PSAFT equations of state
2012
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Monte Carlo simulation of carbon monoxide, carbon dioxide and methane adsorption on activated carbon
2012
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Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations
2012
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