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Results: 1-25/806
Authors:
RUSSO N
TOSCANO M
GRAND A
JOLIBOIS F
Citation: N. Russo et al., PROTONATION OF THYMINE, CYTOSINE, ADENINE, AND GUANINE DNA NUCLEIC-ACID BASES - THEORETICAL INVESTIGATION INTO THE FRAMEWORK OF DENSITY-FUNCTIONAL THEORY, Journal of computational chemistry, 19(9), 1998, pp. 989-1000
Authors:
LII JH
ALLINGER NL
Citation: Jh. Lii et Nl. Allinger, DIRECTIONAL HYDROGEN-BONDING IN THE MM3 FORCE-FIELD - II, Journal of computational chemistry, 19(9), 1998, pp. 1001-1016
Authors:
CHASMAN D
BEACHY MD
WANG LM
FRIESNER RA
Citation: D. Chasman et al., PARALLEL PSEUDOSPECTRAL ELECTRONIC-STRUCTURE - I - HARTREE-FOCK CALCULATIONS, Journal of computational chemistry, 19(9), 1998, pp. 1017-1029
Authors:
BEACHY MD
CHASMAN D
FRIESNER RA
MURPHY RB
Citation: Md. Beachy et al., PARALLEL PSEUDOSPECTRAL ELECTRONIC-STRUCTURE - II - LOCALIZED MOLLER-PLESSET CALCULATIONS, Journal of computational chemistry, 19(9), 1998, pp. 1030-1038
Authors:
DUNCAN WT
BELL RL
TRUONG TN
Citation: Wt. Duncan et al., THERATE - PROGRAM FOR AB-INITIO DIRECT DYNAMICS CALCULATIONS OF THERMAL AND VIBRATIONAL-STATE-SELECTED RATE CONSTANTS, Journal of computational chemistry, 19(9), 1998, pp. 1039-1052
Authors:
SOSA CP
OCHTERSKI J
CARPENTER J
FRISCH MJ
Citation: Cp. Sosa et al., AB-INITIO QUANTUM-CHEMISTRY ON THE GRAY T3E MASSIVELY-PARALLEL SUPERCOMPUTER - II, Journal of computational chemistry, 19(9), 1998, pp. 1053-1063
Authors:
FREEMAN F
LEE C
PO HN
HEHRE WJ
Citation: F. Freeman et al., AB-INITIO MOLECULAR-ORBITAL STUDY OF ENERGIES AND CONFORMERS OF 3,4-DIHYDRO-1,2-DITHIIN, 3,6-DIHYDRO-1,2-DITHIIN, 4H-1,3-DITHIIN, AND 2,3-DIHYDRO-1,4-DITHIIN, Journal of computational chemistry, 19(9), 1998, pp. 1064-1071
Authors:
ALCAMI M
MO O
YANEZ M
Citation: M. Alcami et al., G2 AB-INITIO CALCULATIONS ON 3-MEMBERED RINGS - ROLE OF HYDROGEN-ATOMS, Journal of computational chemistry, 19(9), 1998, pp. 1072-1086
Authors:
QUAPP W
HIRSCH M
IMIG O
HEIDRICH D
Citation: W. Quapp et al., SEARCHING FOR SADDLE-POINTS OF POTENTIAL-ENERGY SURFACES BY FOLLOWINGA REDUCED GRADIENT, Journal of computational chemistry, 19(9), 1998, pp. 1087-1100
Authors:
PAN W
LEE TS
YANG WT
Citation: W. Pan et al., PARALLEL IMPLEMENTATION OF DIVIDE-AND-CONQUER SEMIEMPIRICAL QUANTUM-CHEMISTRY CALCULATIONS, Journal of computational chemistry, 19(9), 1998, pp. 1101-1109
Authors:
WEISER J
WEISER AA
SHENKIN PS
STILL WC
Citation: J. Weiser et al., NEIGHBOR-LIST REDUCTION - OPTIMIZATION FOR COMPUTATION OF MOLECULAR VAN-DER-WAALS AND SOLVENT-ACCESSIBLE SURFACE-AREAS (VOL 19, PG 797, 1998), Journal of computational chemistry, 19(9), 1998, pp. 1110-1110
Authors:
ALVAREZIDABOY JR
DIAZACOSTA I
VIVIERBUNGE A
Citation: Jr. Alvarezidaboy et al., ENERGETICS OF MECHANISM OF OH-PROPENE REACTION AT LOW-PRESSURES IN INERT ATMOSPHERE, Journal of computational chemistry, 19(8), 1998, pp. 811-819
Authors:
VARNEK A
HELISSEN S
WIPFF G
COLLET A
Citation: A. Varnek et al., VANDERWAALS HOST-GUEST COMPLEXES - CAN ONE PREDICT COMPLEXATION SELECTIVITY OF NEUTRAL GUESTS BY A CRYPTOPHANE - MD-FEP STUDIES IN GAS-PHASE AND CHLOROFORM SOLUTION, Journal of computational chemistry, 19(8), 1998, pp. 820-832
Authors:
COSSI M
MENNUCCI B
PITARCH J
TOMASI J
Citation: M. Cossi et al., CORRECTION OF CAVITY-INDUCED ERRORS IN POLARIZATION CHARGES OF CONTINUUM SOLVATION MODELS, Journal of computational chemistry, 19(8), 1998, pp. 833-846
Authors:
FRASCHINI E
STONE AJ
Citation: E. Fraschini et Aj. Stone, H-H MODEL POTENTIAL FOR EXCHANGE-REPULSION ENERGY OF METHANE DIMER, Journal of computational chemistry, 19(8), 1998, pp. 847-857
ADAPTED GAUSSIAN-BASIS SETS FOR ATOMS CS TO LR BASED ON THE GENERATOR-COORDINATE HARTREE-FOCK METHOD
Authors:
JORGE FE
LIBRELON PR
NETO AC
Citation: Fe. Jorge et al., ADAPTED GAUSSIAN-BASIS SETS FOR ATOMS CS TO LR BASED ON THE GENERATOR-COORDINATE HARTREE-FOCK METHOD, Journal of computational chemistry, 19(8), 1998, pp. 858-865
Authors:
LUQUE FJ
OROZCO M
Citation: Fj. Luque et M. Orozco, POLARIZATION EFFECTS IN GENERALIZED MOLECULAR INTERACTION POTENTIAL -NEW HAMILTONIAN FOR REACTIVITY STUDIES AND MIXED QM MM CALCULATIONS/, Journal of computational chemistry, 19(8), 1998, pp. 866-881
Authors:
CHEN EH
CHANG TC
Citation: Eh. Chen et Tc. Chang, PHOTOELECTRON-SPECTRA, PENNING IONIZATION ELECTRON-SPECTRA, AND CHARACTER OF CANONICAL MOLECULAR-ORBITALS, Journal of computational chemistry, 19(8), 1998, pp. 882-892
Authors:
TOMAC S
GRASLUND A
Citation: S. Tomac et A. Graslund, MULTI-MULTIGRID SOLUTION OF MODIFIED POISSON-BOLTZMANN EQUATION FOR ARBITRARILY-SHAPED MOLECULES, Journal of computational chemistry, 19(8), 1998, pp. 893-901
Authors:
CUNDARI TR
YOSHIKAWA A
Citation: Tr. Cundari et A. Yoshikawa, COMPUTATIONAL STUDY OF METHANE ACTIVATION BY MERCURY(II) COMPLEXES, Journal of computational chemistry, 19(8), 1998, pp. 902-911
Authors:
CALVOLOSADA S
QUIRANTE JJ
SUAREZ D
SORDO TL
Citation: S. Calvolosada et al., REARRANGEMENT OF AZIRINE INTERMEDIATES TO NITRILES - THEORETICAL-STUDY OF CLEAVAGE OF 3,4-DIHYDRO-1AH-AZIRINE[2,3-C]PYRROL-2-ONE TO CYANOKETENE-FORMALDIMINE COMPLEX, Journal of computational chemistry, 19(8), 1998, pp. 912-922
Authors:
ISHIDA K
Citation: K. Ishida, RAPID ALGORITHM FOR COMPUTING THE ELECTRON REPULSION INTEGRAL OVER HIGHER-ORDER GAUSSIAN-TYPE ORBITALS - ACCOMPANYING COORDINATE EXPANSION METHOD, Journal of computational chemistry, 19(8), 1998, pp. 923-934
Authors:
GAEDT K
HOLTJE HD
Citation: K. Gaedt et Hd. Holtje, CONSISTENT VALENCE FORCE-FIELD PARAMETERIZATION OF BOND LENGTHS AND ANGLES WITH QUANTUM-CHEMICAL AB-INITIO METHODS APPLIED TO SOME HETEROCYCLIC DOPAMINE D-3-RECEPTOR AGONISTS, Journal of computational chemistry, 19(8), 1998, pp. 935-946
Authors:
JENSEN VR
BORVE KJ
Citation: Vr. Jensen et Kj. Borve, AN INVESTIGATION OF THE QUANTUM-CHEMICAL DESCRIPTION OF THE ETHYLENICDOUBLE-BOND IN REACTIONS - II - INSERTION OF ETHYLENE INTO A TITANIUM-CARBON BOND, Journal of computational chemistry, 19(8), 1998, pp. 947-960
Authors:
CARBALLEIRA L
PEREZJUSTE I
Citation: L. Carballeira et I. Perezjuste, INFLUENCE OF CALCULATION LEVEL AND EFFECT OF METHYLATION ON AXIAL EQUATORIAL EQUILIBRIA IN PIPERIDINES/, Journal of computational chemistry, 19(8), 1998, pp. 961-976