-
1
-
-
0000943320
-
Homogeneous organic reactions as mechanistic probes in supercritical fluids
-
Brennecke, J. F.; Chateauneuf, J. E. Homogeneous organic reactions as mechanistic probes in supercritical fluids. Chem. Rev. 1999, 99, 433.
-
(1999)
Chem. Rev.
, vol.99
, pp. 433
-
-
Brennecke, J.F.1
Chateauneuf, J.E.2
-
3
-
-
0003508385
-
-
Balbuena, P. B., Seminario, J. M., Eds.; Elsevier Science: Amsterdam, The Netherlands
-
Molecular Dynamics: from classical to quantum methods; Balbuena, P. B., Seminario, J. M., Eds.; Elsevier Science: Amsterdam, The Netherlands, 1999; Vol. 7.
-
(1999)
Molecular Dynamics: from Classical to Quantum Methods
, vol.7
-
-
-
9
-
-
77956673880
-
Ab initio and molecular dynamics studies of cation-water interactions
-
Balbuena, P. B., Seminario, J. M., Eds.; Elsevier Science: Amsterdam, The Netherlands
-
Balbuena, P. B.; Wang, L.; Li, T.; Derosa, P. A. Ab initio and molecular dynamics studies of cation-water interactions. In Molecular dynamics: from classical to quantum methods; Balbuena, P. B., Seminario, J. M., Eds.; Elsevier Science: Amsterdam, The Netherlands, 1999; Vol. 7; pp 431-469.
-
(1999)
Molecular Dynamics: from Classical to Quantum Methods
, vol.7
, pp. 431-469
-
-
Balbuena, P.B.1
Wang, L.2
Li, T.3
Derosa, P.A.4
-
10
-
-
0000999989
-
Combined ab initio/empirical approach for optimization of Lennard-Jones parameters
-
Yin, D.; Mackerell, A. D. Combined ab initio/empirical approach for optimization of Lennard-Jones parameters. J. Comput. Chem. 1998, 19, 334.
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 334
-
-
Yin, D.1
Mackerell, A.D.2
-
12
-
-
84986512474
-
CHARMM: A program for macromolecular energy, minimization and dynamics calculations
-
Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. CHARMM: A Program for Macromolecular Energy, Minimization and Dynamics Calculations. J. Comput. Chem. 1983, 4, 187-217.
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 187-217
-
-
Brooks, B.R.1
Bruccoleri, R.E.2
Olafson, B.D.3
States, D.J.4
Swaminathan, S.5
Karplus, M.6
-
13
-
-
0033150693
-
A kinetic approach for predicting diffusivities in dense fluid mixtures
-
in press
-
Dariva, C.; Coelho, L. A. F.; Oliveira, J. V. A kinetic approach for predicting diffusivities in dense fluid mixtures. Fluid Phase Equilib. 1999, in press.
-
(1999)
Fluid Phase Equilib.
-
-
Dariva, C.1
Coelho, L.A.F.2
Oliveira, J.V.3
-
14
-
-
0027628313
-
Determination of binary diffusion coefficients of benzenes and derivatives in supercritical carbon dioxide
-
Suarez, J. J.; Bueno, J. L.; Medina, I. Determination of Binary Diffusion Coefficients of Benzenes and Derivatives in Supercritical Carbon Dioxide. Chem. Eng. Sci. 1993, 48, 2419.
-
(1993)
Chem. Eng. Sci.
, vol.48
, pp. 2419
-
-
Suarez, J.J.1
Bueno, J.L.2
Medina, I.3
-
17
-
-
0004133516
-
-
Gaussian Inc.: Pittsburgh
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94, Revision E.1; Gaussian Inc.: Pittsburgh, 1997.
-
(1997)
GAUSSIAN 94, Revision E.1
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Peng, C.Y.16
Ayala, P.Y.17
Chen, W.18
Wong, M.W.19
Andres, J.L.20
Replogle, E.S.21
Gomperts, R.22
Martin, R.L.23
Fox, D.J.24
Binkley, J.S.25
Defrees, D.J.26
Baker, J.27
Stewart, J.P.28
Head-Gordon, M.29
Gonzalez, C.30
Pople, J.A.31
more..
-
19
-
-
0000958680
-
The carbon dioxide dimer
-
Eggenberger, R.; Gerber, S.; Huber, H. The carbon dioxide dimer. Mol. Phys. 1991, 72, 433.
-
(1991)
Mol. Phys.
, vol.72
, pp. 433
-
-
Eggenberger, R.1
Gerber, S.2
Huber, H.3
-
20
-
-
0008940035
-
2 dimer from the sub-doppler infrared spectrum of the 2.7 μm fermi diad
-
2 dimer from the sub-Doppler infrared spectrum of the 2.7 μm Fermi diad. J. Chem. Phys. 1988, 88, 2125.
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 2125
-
-
Jucks, K.W.1
Huang, Z.S.2
Miller, R.E.3
Fraser, G.T.4
Pine, A.S.5
Lafferty, W.J.6
-
22
-
-
0030570305
-
Vibrational frequency prediction using density functional theory
-
Wong, M. W. Vibrational frequency prediction using density functional theory. Chem. Phys. Lett. 1996, 256, 391.
-
(1996)
Chem. Phys. Lett.
, vol.256
, pp. 391
-
-
Wong, M.W.1
-
23
-
-
0032577022
-
Theoretical interpretation of conductivity measurements of thiolane sandwiches. A molecular scale electronic controller
-
Seminario, J. M.; Zacarias, A. G.; Tour, J. M. Theoretical interpretation of conductivity measurements of thiolane sandwiches. A molecular scale electronic controller. J. Am. Chem. Soc. 1998, 120, 3970-3974.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3970-3974
-
-
Seminario, J.M.1
Zacarias, A.G.2
Tour, J.M.3
-
24
-
-
0030572299
-
Comparative study of force fields for benzene
-
Smith, G. D.; Jaffe, R. L. Comparative study of force fields for benzene. J. Phys. Chem. 1996, 100, 9624.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 9624
-
-
Smith, G.D.1
Jaffe, R.L.2
-
25
-
-
0030001537
-
Benzene dimer: A good model for π-π interactions in proteins - A comparison between the benzene and the toluene dimers in the gas phase and in aqueous solution
-
Chipot, C.; Jaffe, R.; Maigret, B.; Pearlman, D. A.; Kollman, P. A. Benzene Dimer: A good model for π-π interactions in proteins - A comparison between the benzene and the toluene dimers in the gas phase and in aqueous solution. J. Am. Chem. Soc. 1996, 118, 11217-11224.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11217-11224
-
-
Chipot, C.1
Jaffe, R.2
Maigret, B.3
Pearlman, D.A.4
Kollman, P.A.5
-
26
-
-
0037721149
-
Potential energy surface for the benzene dimer. Results of ab initio CCSD(T) calculations show two nearly isoenergetic structures: T-shaped and parallel displaced
-
Hobza, P.; Selzle, H.; Schlag, E. W. Potential energy surface for the benzene dimer. Results of ab initio CCSD(T) calculations show two nearly isoenergetic structures: T-shaped and parallel displaced. J. Phys. Chem. 1996, 100, 18790-18794.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 18790-18794
-
-
Hobza, P.1
Selzle, H.2
Schlag, E.W.3
-
27
-
-
0000664642
-
Benzene trimer and benzene tetramer and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies
-
Hobza, P.; Engkvist, O.; Selzle, H. L.; Schlag, E. W. Benzene trimer and benzene tetramer and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies. J. Chem. Phys. 1999, 110, 5758.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 5758
-
-
Hobza, P.1
Engkvist, O.2
Selzle, H.L.3
Schlag, E.W.4
-
28
-
-
0026867324
-
Molecular dynamics study of solute-solute microstructure in attractive and repulsive supercritical mixtures
-
Chialvo, A. A.; Debenedetti, P. G. Molecular dynamics study of solute-solute microstructure in attractive and repulsive supercritical mixtures. Ind. Eng. Chem. Res. 1992, 31, 1391.
-
(1992)
Ind. Eng. Chem. Res.
, vol.31
, pp. 1391
-
-
Chialvo, A.A.1
Debenedetti, P.G.2
-
29
-
-
0030822314
-
Molecular dynamics simulation of diffusion coefficeints of naphthalene and 2-naphthol in supercritical carbon dioxide
-
Iwai, Y.; Higashi, H.; Uchida, H.; Arai, Y. Molecular dynamics simulation of diffusion coefficeints of naphthalene and 2-naphthol in supercritical carbon dioxide. Fluid Phase Equilib. 1997, 127, 251.
-
(1997)
Fluid Phase Equilib.
, vol.127
, pp. 251
-
-
Iwai, Y.1
Higashi, H.2
Uchida, H.3
Arai, Y.4
-
30
-
-
0032126275
-
Unified approach to the self-diffusion coefficients of dense fluids over wide ranges of temperature and pressure-hard sphere, square well, Lennard Jones and real substances
-
Liu, H.; Silva, C. M.; Macedo, E. A. Unified approach to the self-diffusion coefficients of dense fluids over wide ranges of temperature and pressure-hard sphere, square well, Lennard Jones and real substances. Chem. Eng. Sci. 1998, 53, 2403.
-
(1998)
Chem. Eng. Sci.
, vol.53
, pp. 2403
-
-
Liu, H.1
Silva, C.M.2
Macedo, E.A.3
-
31
-
-
33751137166
-
Interaction site models for carbon dioxide
-
Murthy, C. S.; Singer, K.; McDonald, I. R. Interaction site models for carbon dioxide. Mol. Phys. 1981, 44, 135-143.
-
(1981)
Mol. Phys.
, vol.44
, pp. 135-143
-
-
Murthy, C.S.1
Singer, K.2
McDonald, I.R.3
-
32
-
-
13444281787
-
Carbon dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model
-
Harris, J. G.; Yung, K. H. Carbon Dioxide's liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model. J. Phys. Chem. 1995, 99, 12021-12024.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 12021-12024
-
-
Harris, J.G.1
Yung, K.H.2
-
33
-
-
0000682443
-
The liquid-vapor coexistence line for Lennard-Jones type fluids
-
Powles, J. G. The liquid-vapor coexistence line for Lennard-Jones type fluids. Physica 1984, A126, 289-299.
-
(1984)
Physica
, vol.A126
, pp. 289-299
-
-
Powles, J.G.1
-
34
-
-
0027657908
-
Integral equation study of micostructure and solvation in model attractive and repulsive supercritical mixtures
-
Tom, J. W.; Debenedetti, P. G. Integral equation study of micostructure and solvation in model attractive and repulsive supercritical mixtures. Ind. Eng. Chem. Res. 1993, 32, 2118.
-
(1993)
Ind. Eng. Chem. Res.
, vol.32
, pp. 2118
-
-
Tom, J.W.1
Debenedetti, P.G.2
-
36
-
-
0042041206
-
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
-
Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024-10035
-
-
Rappe, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard, W.A.4
Skiff, W.M.5
-
37
-
-
0000798755
-
Application of a universal force field to organic molecules
-
Casewit, C. J.; Colwell, K. S.; Rappe, A. K. Application of a universal force field to organic molecules. J. Am. Chem. Soc. 1992, 114, 10035.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10035
-
-
Casewit, C.J.1
Colwell, K.S.2
Rappe, A.K.3
-
38
-
-
0001538909
-
Canonical dynamics: Equilibrium phase-space distributions
-
Hoover, W. Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 1985, 31, 1695.
-
(1985)
Phys. Rev. A
, vol.31
, pp. 1695
-
-
Hoover, W.1
-
41
-
-
84915412378
-
Diffusion in the hard-sphere fluid
-
Speedy, R. J. Diffusion in the hard-sphere fluid. Mol. Phys. 1987, 62, 509.
-
(1987)
Mol. Phys.
, vol.62
, pp. 509
-
-
Speedy, R.J.1
-
42
-
-
84947138500
-
Optimized perturbed hard sphere expressions for the structure and thermodynamics of Lennard-Jones fluids
-
Souza, L. E. S.; Ben-Amotz, D. Optimized perturbed hard sphere expressions for the structure and thermodynamics of Lennard-Jones fluids. Mol. Phys. 1993, 78, 137.
-
(1993)
Mol. Phys.
, vol.78
, pp. 137
-
-
Souza, L.E.S.1
Ben-Amotz, D.2
-
43
-
-
84944179254
-
Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods
-
Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramasay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods. J. Phys. Chem. Ref. Data 1979, 8, 619.
-
(1979)
J. Phys. Chem. Ref. Data
, vol.8
, pp. 619
-
-
Harmony, M.D.1
Laurie, V.W.2
Kuczkowski, R.L.3
Schwendeman, R.H.4
Ramasay, D.A.5
Lovas, F.J.6
Lafferty, W.J.7
Maki, A.G.8
-
46
-
-
0006689989
-
-
Buckingham, A. D.; Disch, R. L. Proc. Royal Soc. London, A 1963, 272, 275.
-
(1963)
Proc. Royal Soc. London, A
, vol.272
, pp. 275
-
-
Buckingham, A.D.1
Disch, R.L.2
|