Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 5

Results: 8

An ab initio theoretical study of electronic structure and properties of 2′-deoxyguanosine in gas phase and aqueous media.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 530, doi. 10.1002/jcc.10046

By:

Mishra, S. K.;
Mishra, P. C.

Publication type:

Article

Calculation of the free energy of solvation for neutral analogs of amino acid side chains.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 548, doi. 10.1002/jcc.10052

By:

Villa, Alessandra;
Mark, Alan E.

Publication type:

Article

Density functional theory studies on the dissociation energies of metallic salts: Relationship between lattice and dissociation energies.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 584, doi. 10.1002/jcc.1172

By:

Kim, Chang Kon;
Won, Hongok;
Kim, Hoon Sik;
Kang, Yong Soo;
Li, Hong Guang;
Kim, Chan Kyung

Publication type:

Article

Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 576, doi. 10.1002/jcc.10054

By:

Dallos, Michal;
Lischka, Hans;
Ventura Do Monte, Elizete;
Hirsch, Michael;
Quapp, Wolfgang

Publication type:

Article

Variational treatment of the vibrational Hamiltonian for NH3 and H2NO.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 541, doi. 10.1002/jcc.10033

By:

Marsal, Philippe;
Roche, Michel

Publication type:

Article

Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH3)2Cl2.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 564, doi. 10.1002/jcc.10030

By:

Liu, Wenjian;
Franke, Robert

Publication type:

Article

The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 517, doi. 10.1002/jcc.10045

By:

Gallicchio, Emilio;
Zhang, Linda Yu;
Levy, Ronald M.

Publication type:

Article

Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 5, p. 554, doi. 10.1002/jcc.10055

By:

Muñoz, J.;
Barril, X.;
Hernández, B.;
Orozco, Modesto;
Luque, F. Javier

Publication type:

Article

Works matching IS 01928651 AND DT 2002 AND VI 23 AND IP 5

An ab initio theoretical study of electronic structure and properties of 2′-deoxyguanosine in gas phase and aqueous media.

Calculation of the free energy of solvation for neutral analogs of amino acid side chains.

Density functional theory studies on the dissociation energies of metallic salts: Relationship between lattice and dissociation energies.

Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S<sub>0</sub> surface of H<sub>2</sub>CO and the T<sub>1</sub> and T<sub>2</sub> surfaces of acetylene

Variational treatment of the vibrational Hamiltonian for NH<sub>3</sub> and H<sub>2</sub>NO.

Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH<sub>3</sub>)<sub>2</sub>Cl<sub>2</sub>.

The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators.

Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index.