Prediction of the phase behavior of acetonitrile and methanol with ab initio pair potentials. II. The mixture

The Journal of Chemical Physics ◽

10.1063/1.1464823 ◽

2002 ◽

Vol 116 (17) ◽

pp. 7637-7644 ◽

Author(s):

Amadeu K. Sum ◽

Stanley I. Sandler ◽

Robert Bukowski ◽

Krzysztof Szalewicz

Keyword(s):

Ab Initio ◽

Phase Behavior ◽

Pair Potentials

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Prediction of the phase behavior of acetonitrile and methanol with ab initio pair potentials. I. Pure components

The Journal of Chemical Physics ◽

10.1063/1.1464822 ◽

2002 ◽

Vol 116 (17) ◽

pp. 7627-7636 ◽

Author(s):

Amadeu K. Sum ◽

Stanley I. Sandler ◽

Robert Bukowski ◽

Krzysztof Szalewicz

Keyword(s):

Ab Initio ◽

Phase Behavior ◽

Pair Potentials

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MOLECULAR MODELING OF ANION SELECTIVE SYNTHETIC LIGANDS BASED ON MOLECULAR MECHANICAL CALCULATIONS EMPLOYING AB INITIO ATOM PAIR POTENTIALS FOR ION-LIGAND INTERACTION ENERGY EVALUATION

Computer Aided Innovation of New Materials ◽

10.1016/b978-0-444-88864-8.50111-4 ◽

1991 ◽

pp. 511-514

Author(s):

Takuya MARUIZUMI

Keyword(s):

Molecular Modeling ◽

Ab Initio ◽

Interaction Energy ◽

Atom Pair ◽

Ligand Interaction ◽

Pair Potentials ◽

Energy Evaluation

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Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent

Chemical Physics Letters ◽

10.1016/0009-2614(92)85003-s ◽

1992 ◽

Vol 199 (6) ◽

pp. 518-524 ◽

Author(s):

Franca Floris ◽

Maurizio Persico ◽

Alessandro Tani ◽

Jacopo Tomasi

Keyword(s):

Ab Initio ◽

Liquid State ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Pair Potentials ◽

Effective Pair ◽

Polarizable Continuum

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Analytical potentials from "ab initio" computations for the interaction between biomolecules. 3. Reliability and transferability of the pair potentials

Journal of the American Chemical Society ◽

10.1021/ja00459a003 ◽

1977 ◽

Vol 99 (17) ◽

pp. 5550-5557 ◽

Author(s):

G. Bolis ◽

E. Clementi

Keyword(s):

Ab Initio ◽

Pair Potentials ◽

Ab Initio Computations

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Ab initio calculations of the interaction of ions with neutral ligands: I. Pair potentials for Na+/ether, Na+/thioether, and Na+/amide systems

The Journal of Chemical Physics ◽

10.1063/1.437564 ◽

1979 ◽

Vol 70 (3) ◽

pp. 1266-1274 ◽

Author(s):

G. Corongiu ◽

E. Clementi ◽

E. Pretsch ◽

W. Simon

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Pair Potentials ◽

Neutral Ligands

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Refinement of Nonbonding Interaction Parameters for Carbon Dioxide on the Basis of the Pair Potentials Obtained by MP2/6-311+G(2df)-Level ab Initio Molecular Orbital Calculations

The Journal of Physical Chemistry ◽

10.1021/jp952275k ◽

1996 ◽

Vol 100 (11) ◽

pp. 4400-4407 ◽

Author(s):

Seiji Tsuzuki ◽

Tadafumi Uchimaru ◽

Kazutoshi Tanabe ◽

Satoru Kuwajima ◽

Nobuo Tajima ◽

...

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Interaction Parameters ◽

Molecular Orbital Calculations ◽

Pair Potentials ◽

Nonbonding Interaction

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Ab initio study of the pair potentials and electric dipole moments of the ArHe and NeHe diatoms

Advances in Molecular Relaxation and Interaction Processes ◽

10.1016/0378-4487(82)80041-1 ◽

1982 ◽

Vol 22 (2) ◽

pp. 133-143 ◽

Author(s):

Julian H.H. Clarke ◽

Alan Hinchliffe

Keyword(s):

Ab Initio ◽

Electric Dipole ◽

Dipole Moments ◽

Ab Initio Study ◽

Electric Dipole Moments ◽

Pair Potentials

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Ab initio calculations of martensitic phase behavior in Ni2FeGa magnetic shape memory alloys

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2014.05.042 ◽

2014 ◽

Vol 611 ◽

pp. 225-234 ◽

Author(s):

C. Soykan ◽

S. Özdemir Kart ◽

C. Sevik ◽

T. Çağın

Keyword(s):

Shape Memory Alloys ◽

Ab Initio Calculations ◽

Shape Memory ◽

Ab Initio ◽

Phase Behavior ◽

Martensitic Phase ◽

Magnetic Shape Memory ◽

Magnetic Shape Memory Alloys

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Pair Potentials from ab initio Calculations for use in MD Simulations of Molten Alkali Carbonates

Molecular Simulation ◽

10.1080/08927029008022410 ◽

1990 ◽

Vol 5 (1-2) ◽

pp. 83-98 ◽

Author(s):

G. J. M. Janssen ◽

J. T. W. M. Tissen

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Md Simulations ◽

Pair Potentials

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Ab initio pair potentials for the ionic lithium-formate system

Theoretica Chimica Acta ◽

10.1007/bf00570549 ◽

1988 ◽

Vol 74 (1) ◽

pp. 11-22 ◽

Author(s):

Kersti Hermansson ◽

George C. Lie ◽

Enrico Clementi

Keyword(s):

Ab Initio ◽

Pair Potentials ◽

Lithium Formate

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