AAAAAA

   
Results: 1-25 | 26-33
Results: 1-25/33
Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model
Authors: van Mourik, T Price, SL Clary, DC
Citation: T. Van Mourik et al., Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model, FARADAY DIS, 118, 2001, pp. 95-108
A quantum study on the reaction between C(P-3) and acetylene
Authors: Buonomo, E Clary, DC
Citation: E. Buonomo et Dc. Clary, A quantum study on the reaction between C(P-3) and acetylene, J PHYS CH A, 105(12), 2001, pp. 2694-2707
Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism
Authors: Meijer, AJHM Farebrother, AJ Clary, DC Fisher, AJ
Citation: Ajhm. Meijer et al., Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism, J PHYS CH A, 105(11), 2001, pp. 2173-2182
Improving reduced dimensionality quantum reaction dynamics with a generalized transition state. Application to CH4+O(P-3)
Authors: Palma, J Clary, DC
Citation: J. Palma et Dc. Clary, Improving reduced dimensionality quantum reaction dynamics with a generalized transition state. Application to CH4+O(P-3), J CHEM PHYS, 115(5), 2001, pp. 2188-2197
Torsional diffusion Monte Carlo: A method for quantum simulations of proteins
Authors: Clary, DC
Citation: Dc. Clary, Torsional diffusion Monte Carlo: A method for quantum simulations of proteins, J CHEM PHYS, 114(22), 2001, pp. 9725-9732
Non-orthogonal basis sets for hyperspherical coordinate calculations on chemical reactions
Authors: Pogrebnya, SK Richardson, AJ Clary, DC
Citation: Sk. Pogrebnya et al., Non-orthogonal basis sets for hyperspherical coordinate calculations on chemical reactions, CHEM P LETT, 346(1-2), 2001, pp. 149-154
Ab initio and diffusion Monte Carlo study of uracil-water, thymine-water, cytosine-water, and cytosine-(water)(2)
Authors: van Mourik, T Benoit, DM Price, SL Clary, DC
Citation: T. Van Mourik et al., Ab initio and diffusion Monte Carlo study of uracil-water, thymine-water, cytosine-water, and cytosine-(water)(2), PHYS CHEM P, 2(6), 2000, pp. 1281-1290
Quantum scattering and quasi-classical trajectory calculations for the H-2+OH reversible arrow H2O+H reaction on a new potential surface
Authors: Pogrebnya, SK Palma, J Clary, DC Echave, J
Citation: Sk. Pogrebnya et al., Quantum scattering and quasi-classical trajectory calculations for the H-2+OH reversible arrow H2O+H reaction on a new potential surface, PCCP PHYS C, 2(4), 2000, pp. 693-700
The effect of the symmetric and asymmetric stretching vibrations of CH4 onthe O(P-3)+CH4 -> OH+CH3 reaction
Authors: Palma, J Clary, DC
Citation: J. Palma et Dc. Clary, The effect of the symmetric and asymmetric stretching vibrations of CH4 onthe O(P-3)+CH4 -> OH+CH3 reaction, PHYS CHEM P, 2(18), 2000, pp. 4105-4114
Perspective on "Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H+H-2" - Schatz GC, Kuppermann A (1976) J Chem Phys 65 : 4668-4692
Authors: Clary, DC
Citation: Dc. Clary, Perspective on "Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H+H-2" - Schatz GC, Kuppermann A (1976) J Chem Phys 65 : 4668-4692, THEOR CH AC, 103(3-4), 2000, pp. 326-327
Quantum simulation of phenol-water clusters
Authors: Benoit, DM Clary, DC
Citation: Dm. Benoit et Dc. Clary, Quantum simulation of phenol-water clusters, J PHYS CH A, 104(23), 2000, pp. 5590-5599
Mechanism of photoinduced changes in the structure and optical properties of amorphous As2S3
Authors: Uchino, T Clary, DC Elliott, SR
Citation: T. Uchino et al., Mechanism of photoinduced changes in the structure and optical properties of amorphous As2S3, PHYS REV L, 85(15), 2000, pp. 3305-3308
Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters
Authors: Benoit, DM Clary, DC
Citation: Dm. Benoit et Dc. Clary, Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters, J CHEM PHYS, 113(13), 2000, pp. 5193-5202
A quantum model Hamiltonian to treat reactions of the type X+YCZ(3)-> XY+CZ(3): Application to O(P-3)+CH4 -> OH+CH3
Authors: Palma, J Clary, DC
Citation: J. Palma et Dc. Clary, A quantum model Hamiltonian to treat reactions of the type X+YCZ(3)-> XY+CZ(3): Application to O(P-3)+CH4 -> OH+CH3, J CHEM PHYS, 112(4), 2000, pp. 1859-1867
Ab initio calculations on indole-water, 1-methylindole-water and indole-(water)(2)
Authors: van Mourik, T Price, SL Clary, DC
Citation: T. Van Mourik et al., Ab initio calculations on indole-water, 1-methylindole-water and indole-(water)(2), CHEM P LETT, 331(2-4), 2000, pp. 253-261
Formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism
Authors: Farebrother, AJ Meijer, AJHM Clary, DC Fisher, AJ
Citation: Aj. Farebrother et al., Formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism, CHEM P LETT, 319(3-4), 2000, pp. 303-308
H-densities: A new concept for hydrated molecules
Authors: Clary, DC Benoit, DM Van Mourik, T
Citation: Dc. Clary et al., H-densities: A new concept for hydrated molecules, ACC CHEM RE, 33(7), 2000, pp. 441-447
Quantum dynamics of the O(P-3)+CH4 -> CH3+OH reaction
Authors: Clary, DC
Citation: Dc. Clary, Quantum dynamics of the O(P-3)+CH4 -> CH3+OH reaction, PCCP PHYS C, 1(6), 1999, pp. 1173-1179
Quantum-mechanical study of the resonances of the S(N)2 reaction Cl-+CH3Cl-> ClCH3+Cl-
Authors: Hernandez, MI Campos-Martinez, J Villarreal, P Schmatz, S Clary, DC
Citation: Mi. Hernandez et al., Quantum-mechanical study of the resonances of the S(N)2 reaction Cl-+CH3Cl-> ClCH3+Cl-, PCCP PHYS C, 1(6), 1999, pp. 1197-1203
Quantum stereodynamics of four-atom reactions: theory and application to H-2+OH <-> H2O+H
Authors: de Miranda, MP Pogrebnya, SK Clary, DC
Citation: Mp. De Miranda et al., Quantum stereodynamics of four-atom reactions: theory and application to H-2+OH <-> H2O+H, FARADAY DIS, (113), 1999, pp. 119-132
Ab initio calculations on uracil-water
Authors: van Mourik, T Price, SL Clary, DC
Citation: T. Van Mourik et al., Ab initio calculations on uracil-water, J PHYS CH A, 103(11), 1999, pp. 1611-1618
New potential energy function for four-atom reactions. Application to OH+H-2
Authors: de Aspuru, GO Clary, DC
Citation: Go. De Aspuru et Dc. Clary, New potential energy function for four-atom reactions. Application to OH+H-2, J PHYS CH A, 102(47), 1999, pp. 9631-9637
Interfering with water (vol 285, pg 1218, 1999)
Authors: Clary, DC
Citation: Dc. Clary, Interfering with water (vol 285, pg 1218, 1999), SCIENCE, 286(5447), 1999, pp. 2086-2086
Chemical physics - Interfering with water
Authors: Clary, DC
Citation: Dc. Clary, Chemical physics - Interfering with water, SCIENCE, 285(5431), 1999, pp. 1218-1219
Mode-selective decay dynamics of the ortho-H-2-OH complex: experiment and theory
Authors: Wheeler, MD Anderson, DT Todd, MW Lester, MI Krause, PJ Clary, DC
Citation: Md. Wheeler et al., Mode-selective decay dynamics of the ortho-H-2-OH complex: experiment and theory, MOLEC PHYS, 97(1-2), 1999, pp. 151-158
Risultati: 1-25 | 26-33