Works matching IS 01928651 AND DT 1993 AND VI 14 AND IP 12

Results: 20

Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. III. Application to halogenated and aromatic molecules.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1482, doi. 10.1002/jcc.540141210

By:

Park, Je Myung;
Tai No, Kyoung;
Jhon, Mu Shik;
Scheraga, Harold A.

Publication type:

Article

Simulation of the electronic and vibrational structure of hydrogenated amorphous silicon using cluster models.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1423, doi. 10.1002/jcc.540141203

By:

Clare, B.W.;
Jennings, P.J.;
Cornish, J.C.L.;
Talukder, G.;
Lund, C.P.;
Hefter, G.T.

Publication type:

Article

'Full numerical' diatomic matrix elements: Simplified shooting method.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1519, doi. 10.1002/jcc.540141214

By:

Kobeissi, Hafez;
Trad, Chafia H.;
Kobeissi, Majida

Publication type:

Article

Algorithm to test the structural plausibility of a proposed elementary reaction.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1454, doi. 10.1002/jcc.540141207

By:

Valdés-Pérez, Raúal E.

Publication type:

Article

Use of molecular dynamics simulations with ab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1553, doi. 10.1002/jcc.540141218

By:

Eggenberger, Rolf;
Gerber, Stefan;
Huber, Hanspeter;
Searles, Debra;
Welker, Marc

Publication type:

Article

Theoretical investigation into the potential of halogenated methanes to undergo reductive metabolism.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1575, doi. 10.1002/jcc.540141220

By:

Waller, Chris L.;
McKinney, James D.

Publication type:

Article

Grid positioning independence and the reduction of self-energy in the solution of the Poisson-Boltzmann equation.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1417, doi. 10.1002/jcc.540141202

By:

Bruccoleri, Robert E.

Publication type:

Article

Comparison of atomic charges derived via different procedures.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1504, doi. 10.1002/jcc.540141213

By:

Wiberg, Kenneth B.;
Rablen, Paul R.

Publication type:

Article

Conformational analysis of HIV protease inhibitors. I. Rotation of the amide group adjacent to the P′1 decahydroisoquinoline ring system in ro 31-8959 and related systems.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1446, doi. 10.1002/jcc.540141206

By:

Murcko, Mark A.;
Rao, B. Govinda

Publication type:

Article

Bulk properties from finite cluster calculations. VIII. Benchmark calculations of the efficiency of extrapolation methods for the HF and MP2 energies of polyacenes.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1468, doi. 10.1002/jcc.540141209

By:

Cioslowski, Jerzy;
Weniger, Ernst Joachim

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1993, v. 14, n. 12, p. fmi, doi. 10.1002/jcc.540141201
Publication type:: Article

Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1498, doi. 10.1002/jcc.540141212

By:

Orozco, Modesto;
Jorgensen, William L.;
Luque, F.J.

Publication type:

Article

Electric dipole polarity of diatomic molecules.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1440, doi. 10.1002/jcc.540141205

By:

Huzinaga, S.;
Miyoshi, E.;
Sekiya, M.

Publication type:

Article

Basis-Modified hydrogen atoms as embedding atoms in ab initio chemisorption cluster model calculations on Si surfaces.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1534, doi. 10.1002/jcc.540141216

By:

Illas, F.;
Roset, L.;
Ricart, J.M.;
Rubio, J.

Publication type:

Article

Theoretical calculations of β-lactam antibiotics. V. AM1 calculations of hydrolysis of cephalothin in gaseous phase and influence of the solvent.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1545, doi. 10.1002/jcc.540141217

By:

Frau, J.;
Donoso, J.;
Muñoz, F.;
Blanco, F. García

Publication type:

Article

Experiences and practical hints on using the DDRP method, illustrated by the example of the H2 + H reaction.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1491, doi. 10.1002/jcc.540141211

By:

Dömötör, Gy.;
Bán, M.I.;
Stachó, L.L.

Publication type:

Article

Distributed data parallel coupled-cluster algorithm: Application to the 2-hydroxypyridine/2-pyridone tautomerism.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1429, doi. 10.1002/jcc.540141204

By:

Rendell, Alistair P.;
Guest, Martyn F.;
Kendall, Rick A.

Publication type:

Article

Ab initio molecular orbital studies for compounds of magnesium.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1523, doi. 10.1002/jcc.540141215

By:

Gardner, Peter J.;
Preston, Steve R.;
Siertsema, Rachel;
Steele, Derek

Publication type:

Article

Estimation of p Ka for organic oxyacids using calculated atomic charges.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1460, doi. 10.1002/jcc.540141208

By:

Dixon, Steven L.;
Jurs, Peter C.

Publication type:

Article

Evaluation of AM1-calculated radical cation ion-neutral complexes.

Published in:

Journal of Computational Chemistry, 1993, v. 14, n. 12, p. 1561, doi. 10.1002/jcc.540141219

By:

Griffin, Lawrence L.;
McAdoo, David J.;
Olivella, Santiago

Publication type:

Article

Works matching IS 01928651 AND DT 1993 AND VI 14 AND IP 12

Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. III. Application to halogenated and aromatic molecules.

Simulation of the electronic and vibrational structure of hydrogenated amorphous silicon using cluster models.

'Full numerical' diatomic matrix elements: Simplified shooting method.

Algorithm to test the structural plausibility of a proposed elementary reaction.

Use of molecular dynamics simulations with ab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice.

Theoretical investigation into the potential of halogenated methanes to undergo reductive metabolism.

Grid positioning independence and the reduction of self-energy in the solution of the Poisson-Boltzmann equation.

Comparison of atomic charges derived via different procedures.

Conformational analysis of HIV protease inhibitors. I. Rotation of the amide group adjacent to the P′<sub>1</sub> decahydroisoquinoline ring system in ro 31-8959 and related systems.

Bulk properties from finite cluster calculations. VIII. Benchmark calculations of the efficiency of extrapolation methods for the HF and MP2 energies of polyacenes.

Masthead.

Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules.

Electric dipole polarity of diatomic molecules.

Basis-Modified hydrogen atoms as embedding atoms in ab initio chemisorption cluster model calculations on Si surfaces.

Theoretical calculations of β-lactam antibiotics. V. AM1 calculations of hydrolysis of cephalothin in gaseous phase and influence of the solvent.

Experiences and practical hints on using the DDRP method, illustrated by the example of the H<sub>2</sub> + H reaction.

Distributed data parallel coupled-cluster algorithm: Application to the 2-hydroxypyridine/2-pyridone tautomerism.

Ab initio molecular orbital studies for compounds of magnesium.

Estimation of p K<sub>a</sub> for organic oxyacids using calculated atomic charges.

Evaluation of AM1-calculated radical cation ion-neutral complexes.