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Results: 1-25 | 26-27
Results: 1-25/27
ENERGETICS OF AMMONIUM DINITRAMIDE DECOMPOSITION STEPS
Authors: POLITZER P SEMINARIO JM CONCHA MC
Citation: P. Politzer et al., ENERGETICS OF AMMONIUM DINITRAMIDE DECOMPOSITION STEPS, Journal of molecular structure. Theochem, 427, 1998, pp. 123-129
SCMEH-MO CALCULATIONS ON LANTHANIDE SYSTEMS V - A COMPARISON OF DFT AND SCMEH-MO METHODS ON ND(CO)(6)
Authors: BOUDREAUX EA SEMINARIO JM
Citation: Ea. Boudreaux et Jm. Seminario, SCMEH-MO CALCULATIONS ON LANTHANIDE SYSTEMS V - A COMPARISON OF DFT AND SCMEH-MO METHODS ON ND(CO)(6), Journal of molecular structure. Theochem, 425(1-2), 1998, pp. 25-28
REVISED STRUCTURES OF N-SUBSTITUTED DIBROMINATED PYRROLE DERIVATIVES AND THEIR POLYMERIC PRODUCTS - TERMALEIMIDE MODELS WITH LOW OPTICAL BAND-GAPS
Authors: CHOI DS HUANG SL HUANG MS BARNARD TS ADAMS RD SEMINARIO JM TOUR JM
Citation: Ds. Choi et al., REVISED STRUCTURES OF N-SUBSTITUTED DIBROMINATED PYRROLE DERIVATIVES AND THEIR POLYMERIC PRODUCTS - TERMALEIMIDE MODELS WITH LOW OPTICAL BAND-GAPS, Journal of organic chemistry, 63(8), 1998, pp. 2646-2655
MOLECULAR SCALE ELECTRONICS - A SYNTHETIC COMPUTATIONAL APPROACH TO DIGITAL COMPUTING/
Authors: TOUR JM KOZAKI M SEMINARIO JM
Citation: Jm. Tour et al., MOLECULAR SCALE ELECTRONICS - A SYNTHETIC COMPUTATIONAL APPROACH TO DIGITAL COMPUTING/, Journal of the American Chemical Society, 120(33), 1998, pp. 8486-8493
THEORETICAL INTERPRETATION OF CONDUCTIVITY MEASUREMENTS OF A THIOTOLANE SANDWICH - A MOLECULAR SCALE ELECTRONIC CONTROLLER
Authors: SEMINARIO JM ZACARIAS AG TOUR JM
Citation: Jm. Seminario et al., THEORETICAL INTERPRETATION OF CONDUCTIVITY MEASUREMENTS OF A THIOTOLANE SANDWICH - A MOLECULAR SCALE ELECTRONIC CONTROLLER, Journal of the American Chemical Society, 120(16), 1998, pp. 3970-3974
VIBRATIONAL ANALYSIS OF 1,3,3-TRINITROAZETIDINE USING MATRIX-ISOLATION INFRARED-SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATIONS
Authors: THOMPSON CA RICE JK RUSSELL TP SEMINARIO JM POLITZER P
Citation: Ca. Thompson et al., VIBRATIONAL ANALYSIS OF 1,3,3-TRINITROAZETIDINE USING MATRIX-ISOLATION INFRARED-SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(42), 1997, pp. 7742-7748
SYSTEMATIC STUDY OF THE LOWEST ENERGY-STATES OF AU-N (N=1-4) USING DFT
Authors: SEMINARIO JM TOUR JM
Citation: Jm. Seminario et Jm. Tour, SYSTEMATIC STUDY OF THE LOWEST ENERGY-STATES OF AU-N (N=1-4) USING DFT, International journal of quantum chemistry, 65(5), 1997, pp. 749-758
DENSITY-FUNCTIONAL INVESTIGATION OF SOME DECOMPOSITION ROUTES OF METHYL NITRATE
Authors: POLITZER P SEMINARIO JM CONCHA MC ZACARIAS AG
Citation: P. Politzer et al., DENSITY-FUNCTIONAL INVESTIGATION OF SOME DECOMPOSITION ROUTES OF METHYL NITRATE, International journal of quantum chemistry, 64(2), 1997, pp. 205-210
DENSITY-FUNCTIONAL ANALYSIS OF A DECOMPOSITION OF 4-NITRO-1,2,3-TRIAZOLE THROUGH THE EVOLUTION OF N-2
Authors: POLITZER P GRICE ME SEMINARIO JM
Citation: P. Politzer et al., DENSITY-FUNCTIONAL ANALYSIS OF A DECOMPOSITION OF 4-NITRO-1,2,3-TRIAZOLE THROUGH THE EVOLUTION OF N-2, International journal of quantum chemistry, 61(3), 1997, pp. 389-392
SYSTEMATIC STUDY OF THE LOWEST ENERGY-STATES OF PD, PD-2, AND PD-3
Authors: SEMINARIO JM ZACARIAS AG CASTRO M
Citation: Jm. Seminario et al., SYSTEMATIC STUDY OF THE LOWEST ENERGY-STATES OF PD, PD-2, AND PD-3, International journal of quantum chemistry, 61(3), 1997, pp. 515-523
DENSITY-FUNCTIONAL STUDY OF AMINE SENSITIZATION OF NITROMETHANE
Authors: POLITZER P SEMINARIO JM ZACARIAS AG
Citation: P. Politzer et al., DENSITY-FUNCTIONAL STUDY OF AMINE SENSITIZATION OF NITROMETHANE, Molecular physics, 89(5), 1996, pp. 1511-1520
QUANTITATIVE EQUILIBRIUM-CONSTANTS BETWEEN CO2 AND LEWIS-BASES FROM FTIR SPECTROSCOPY
Authors: MEREDITH JC JOHNSTON KP SEMINARIO JM KAZARIAN SG ECKERT CA
Citation: Jc. Meredith et al., QUANTITATIVE EQUILIBRIUM-CONSTANTS BETWEEN CO2 AND LEWIS-BASES FROM FTIR SPECTROSCOPY, Journal of physical chemistry, 100(26), 1996, pp. 10837-10848
CALCULATION OF INTRAMOLECULAR FORCE-FIELDS FROM 2ND-DERIVATIVE TENSORS
Authors: SEMINARIO JM
Citation: Jm. Seminario, CALCULATION OF INTRAMOLECULAR FORCE-FIELDS FROM 2ND-DERIVATIVE TENSORS, International journal of quantum chemistry, 60(7), 1996, pp. 59-65
REACTION ENERGETICS OF TETRAHEDRANE AND OTHER HYDROCARBONS - AB-INITIO AND DENSITY-FUNCTIONAL TREATMENTS
Authors: SEMINARIO JM POLITZER P SOSCUN HJ ZACARIAS AG CASTRO M
Citation: Jm. Seminario et al., REACTION ENERGETICS OF TETRAHEDRANE AND OTHER HYDROCARBONS - AB-INITIO AND DENSITY-FUNCTIONAL TREATMENTS, International journal of quantum chemistry, 60(7), 1996, pp. 139-148
A DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS STUDY OF THE STRUCTURE OF LIQUID NITROMETHANE
Authors: SEMINARIO JM CONCHA MC POLITZER P
Citation: Jm. Seminario et al., A DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS STUDY OF THE STRUCTURE OF LIQUID NITROMETHANE, The Journal of chemical physics, 102(20), 1995, pp. 8281-8282
MOLECULAR-DYNAMICS SIMULATION OF LIQUID NITROMETHANE SHOCKED TO 143 KBAR
Authors: SEMINARIO JM CONCHA MC POLITZER P
Citation: Jm. Seminario et al., MOLECULAR-DYNAMICS SIMULATION OF LIQUID NITROMETHANE SHOCKED TO 143 KBAR, International journal of quantum chemistry, 1995, pp. 621-625
STRUCTURE OF TRANS-RH(PH3)(2)(CO)X (X=F, CL) USING HARTREE-FOCK MBPT(2) AND DENSITY-FUNCTIONAL THEORY
Authors: SALTER EA WIERZBICKI A SEMINARIO JM HOFFMAN NW EASTERLING ML MADURA JD
Citation: Ea. Salter et al., STRUCTURE OF TRANS-RH(PH3)(2)(CO)X (X=F, CL) USING HARTREE-FOCK MBPT(2) AND DENSITY-FUNCTIONAL THEORY, Journal of physical chemistry, 98(49), 1994, pp. 12945-12948
ANTIAROMATICITY IN RELATION TO 1,3,5,7-CYCLOOCTATETRAENE STRUCTURES
Authors: POLITZER P MURRAY JS SEMINARIO JM
Citation: P. Politzer et al., ANTIAROMATICITY IN RELATION TO 1,3,5,7-CYCLOOCTATETRAENE STRUCTURES, International journal of quantum chemistry, 50(4), 1994, pp. 273-277
DOES ANTIAROMATICITY IMPLY NET DESTABILIZATION
Authors: MURRAY JS SEMINARIO JM POLITZER P
Citation: Js. Murray et al., DOES ANTIAROMATICITY IMPLY NET DESTABILIZATION, International journal of quantum chemistry, 49(5), 1994, pp. 575-579
A STUDY OF SMALL SYSTEMS CONTAINING H-ATOMS AND O-ATOMS USING NONLOCAL FUNCTIONALS - COMPARISONS WITH AB-INITIO AND EXPERIMENT
Authors: SEMINARIO JM
Citation: Jm. Seminario, A STUDY OF SMALL SYSTEMS CONTAINING H-ATOMS AND O-ATOMS USING NONLOCAL FUNCTIONALS - COMPARISONS WITH AB-INITIO AND EXPERIMENT, International journal of quantum chemistry, 1994, pp. 655-666
THEORETICAL ANALYSES OF O(2) H(2)O SYSTEMS UNDER NORMAL AND SUPERCRITICAL CONDITIONS/
Authors: SEMINARIO JM CONCHA MC MURRAY JS POLITZER P
Citation: Jm. Seminario et al., THEORETICAL ANALYSES OF O(2) H(2)O SYSTEMS UNDER NORMAL AND SUPERCRITICAL CONDITIONS/, Chemical physics letters, 222(1-2), 1994, pp. 25-32
DENSITY-FUNCTIONAL STUDY OF THE STRUCTURE AND SOME DECOMPOSITION REACTIONS OF THE DINITRAMIDE ANION N(NO2)(2)(-)
Authors: POLITZER P SEMINARIO JM CONCHA MC REDFERN PC
Citation: P. Politzer et al., DENSITY-FUNCTIONAL STUDY OF THE STRUCTURE AND SOME DECOMPOSITION REACTIONS OF THE DINITRAMIDE ANION N(NO2)(2)(-), Journal of molecular structure. Theochem, 106, 1993, pp. 235-240
DENSITY-FUNCTIONAL AND AB-INITIO COMPUTATIONAL STUDIES OF PALLADIUM CLUSTERS
Authors: SEMINARIO JM CONCHA MC POLITZER P
Citation: Jm. Seminario et al., DENSITY-FUNCTIONAL AND AB-INITIO COMPUTATIONAL STUDIES OF PALLADIUM CLUSTERS, International journal of quantum chemistry, 1993, pp. 263-268
COMPUTATIONAL STUDY OF THE STRUCTURE OF DINITRAMINIC ACID, HN(NO2)(2), AND THE ENERGETICS OF SOME POSSIBLE DECOMPOSITION STEPS
Authors: POLITZER P SEMINARIO JM
Citation: P. Politzer et Jm. Seminario, COMPUTATIONAL STUDY OF THE STRUCTURE OF DINITRAMINIC ACID, HN(NO2)(2), AND THE ENERGETICS OF SOME POSSIBLE DECOMPOSITION STEPS, Chemical physics letters, 216(3-6), 1993, pp. 348-352
ENERGY CHANGES ASSOCIATED WITH SOME DECOMPOSITION STEPS OF 1,3,3-TRINITROAZETIDINE - A NONLOCAL DENSITY-FUNCTIONAL STUDY
Authors: POLITZER P SEMINARIO JM
Citation: P. Politzer et Jm. Seminario, ENERGY CHANGES ASSOCIATED WITH SOME DECOMPOSITION STEPS OF 1,3,3-TRINITROAZETIDINE - A NONLOCAL DENSITY-FUNCTIONAL STUDY, Chemical physics letters, 207(1), 1993, pp. 27-30
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