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Results: 1-25/74
Authors:
HAWKINS GD
CRAMER CJ
TRUHLAR DG
Citation: Gd. Hawkins et al., UNIVERSAL QUANTUM-MECHANICAL MODEL FOR SOLVATION FREE-ENERGIES BASED ON GAS-PHASE GEOMETRIES, JOURNAL OF PHYSICAL CHEMISTRY B, 102(17), 1998, pp. 3257-3271
Authors:
CRAMER CJ
TRUHLAR DG
Citation: Cj. Cramer et Dg. Truhlar, USE OF DIGITAL OBJECT IDENTIFIERS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 357-357
Authors:
LI JB
CRAMER CJ
TRUHLAR DG
Citation: Jb. Li et al., MIDI - BASIS-SET FOR SILICON, BROMINE, AND IODINE, Theoretical chemistry accounts, 99(3), 1998, pp. 192-196
Authors:
SQUIRES RR
CRAMER CJ
Citation: Rr. Squires et Cj. Cramer, ELECTRONIC INTERACTIONS IN ARYNE BIRADICALS - AB-INITIO CALCULATIONS OF THE STRUCTURES, THERMOCHEMICAL PROPERTIES, AND SINGLET-TRIPLET SPLITTINGS OF THE DIDEHYDRONAPHTHALENES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(45), 1998, pp. 9072-9081
Authors:
LI JB
ZHU TH
CRAMER CJ
TRUHLAR DG
Citation: Jb. Li et al., NEW CLASS-IV CHARGE MODEL FOR EXTRACTING ACCURATE PARTIAL CHARGES FROM WAVE-FUNCTIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(10), 1998, pp. 1820-1831
Authors:
PATTERSON EV
CRAMER CJ
Citation: Ev. Patterson et Cj. Cramer, MOLECULAR-ORBITAL CALCULATIONS ON THE P-S BOND-CLEAVAGE STEP IN THE HYDROPEROXIDOLYSIS OF NERVE AGENT-VX, Journal of physical organic chemistry, 11(4), 1998, pp. 232-240
Authors:
LIM M
CRAMER CJ
Citation: M. Lim et Cj. Cramer, AB-INITIO CALCULATIONS ON P-C BOND-CLEAVAGE IN PHOSPHORANYL RADICALS - IMPLICATIONS FOR THE BIODEGRADATION OF ORGANOPHOSPHONATE DERIVATIVES, Journal of physical organic chemistry, 11(2), 1998, pp. 149-154
Authors:
VAES WHJ
RAMOS EU
VERHAAR HJM
CRAMER CJ
HERMENS JLM
Citation: Whj. Vaes et al., UNDERSTANDING AND ESTIMATING MEMBRANE WATER PARTITION-COEFFICIENTS - APPROACHES TO DERIVE QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS/, Chemical research in toxicology, 11(8), 1998, pp. 847-854
Authors:
CRAMER CJ
Citation: Cj. Cramer, DOWD,PAUL AND DIRADICALS, Perkin transactions. 2, (5), 1998, pp. 1007-1013
Authors:
LI JB
WORTHINGTON SE
CRAMER CJ
Citation: Jb. Li et al., MONOAZA-ANALOGS OF TRIMETHYLENEMETHANE - ISOELECTRONIC SIMILARITIES AND DIFFERENCES, Perkin transactions. 2, (5), 1998, pp. 1045-1051
Authors:
BARROWS SE
STORER JW
CRAMER CJ
FRENCH AD
TRUHLAR DG
Citation: Se. Barrows et al., FACTORS CONTROLLING, RELATIVE STABILITY OF ANOMERS AND HYDROXYMETHYL CONFORMERS OF GLUCOPYRANOSE, Journal of computational chemistry, 19(10), 1998, pp. 1111-1129
Authors:
CHAMBERS CC
ARCHIBONG EF
JABALAMELI A
SULLIVAN RH
GIESEN DJ
CRAMER CJ
TRUHLAR DG
Citation: Cc. Chambers et al., QUANTUM-MECHANICAL AND C-13 DYNAMIC NMR-STUDY OF 1,3-DIMETHYLTHIOUREACONFORMATIONAL ISOMERIZATIONS, Journal of molecular structure. Theochem, 425(1-2), 1998, pp. 61-68
Authors:
CRAMER CJ
BARROWS SE
Citation: Cj. Cramer et Se. Barrows, QUANTUM-CHEMICAL CHARACTERIZATION OF CYCLOADDITION REACTIONS BETWEEN THE HYDROXYALLYL CATION AND DIENES OF VARYING NUCLEOPHILICITY, Journal of organic chemistry, 63(16), 1998, pp. 5523-5532
Authors:
HAWKINS GD
LIOTARD DA
CRAMER CJ
TRUHLAR DG
Citation: Gd. Hawkins et al., OMNISOL - FAST PREDICTION OF FREE-ENERGIES OF SOLVATION AND PARTITION-COEFFICIENTS, Journal of organic chemistry, 63(13), 1998, pp. 4305-4313
Authors:
ZHU TH
LI JB
HAWKINS GD
CRAMER CJ
TRUHLAR DG
Citation: Th. Zhu et al., DENSITY-FUNCTIONAL SOLVATION MODEL-BASED ON CM2 ATOMIC CHARGES, The Journal of chemical physics, 109(20), 1998, pp. 9117-9133
Authors:
CHUANG YY
CRAMER CJ
TRUHLAR DG
Citation: Yy. Chuang et al., THE INTERFACE OF ELECTRONIC-STRUCTURE AND DYNAMICS FOR REACTIONS IN SOLUTION, International journal of quantum chemistry, 70(4-5), 1998, pp. 887-896
Authors:
LI JB
HAWKINS GD
CRAMER CJ
TRUHLAR DG
Citation: Jb. Li et al., UNIVERSAL REACTION FIELD MODEL-BASED ON AB-INITIO HARTREE-FOCK THEORY, Chemical physics letters, 288(2-4), 1998, pp. 293-298
Authors:
CRAMER CJ
DEBBERT S
Citation: Cj. Cramer et S. Debbert, HETEROATOMIC SUBSTITUTION IN AROMATIC SIGMA-BIRADICALS - THE 6 PYRIDYNES, Chemical physics letters, 287(3-4), 1998, pp. 320-326
Authors:
SULLIVAN MB
BROWN K
CRAMER CJ
TRUHLAR DG
Citation: Mb. Sullivan et al., QUANTUM-CHEMICAL ANALYSIS OF PARA-SUBSTITUTION EFFECTS ON THE ELECTRONIC-STRUCTURE OF PHENYLNITRENIUM IONS IN THE GAS-PHASE AND AQUEOUS-SOLUTION, Journal of the American Chemical Society, 120(45), 1998, pp. 11778-11783
Authors:
CAMPBELL JP
HWANG JW
YOUNG VG
VONDREELE RB
CRAMER CJ
GLADFELTER WL
Citation: Jp. Campbell et al., CRYSTAL ENGINEERING USING THE UNCONVENTIONAL HYDROGEN-BOND - SYNTHESIS, STRUCTURE, AND THEORETICAL INVESTIGATION OF CYCLOTRIGALLAZANE, Journal of the American Chemical Society, 120(3), 1998, pp. 521-531
Authors:
CRAMER CJ
Citation: Cj. Cramer, BERGMAN, AZA-BERGMAN, AND PROTONATED AZA-BERGMAN CYCLIZATIONS AND INTERMEDIATE 2,5-ARYNES - CHEMISTRY AND CHALLENGE TO COMPUTATION, Journal of the American Chemical Society, 120(25), 1998, pp. 6261-6269
Authors:
HAWKINS GD
CRAMER CJ
TRUHLAR DG
Citation: Gd. Hawkins et al., NEW METHODS FOR POTENTIAL FUNCTIONS FOR SIMULATING BIOLOGICAL MOLECULES, Journal de chimie physique et de physico-chimie biologique, 94(7-8), 1997, pp. 1448-1481
Authors:
BROWN RC
CRAMER CJ
ROBERTS JT
Citation: Rc. Brown et al., AN AB-INITIO STUDY OF HYDROGEN ABSTRACTION FROM CLUSTER-MODELS FOR THE DIAMOND SURFACE, JOURNAL OF PHYSICAL CHEMISTRY B, 101(46), 1997, pp. 9574-9580
Authors:
HAWKINS GD
CRAMER CJ
TRUHLAR DG
Citation: Gd. Hawkins et al., PARAMETRIZED MODEL FOR AQUEOUS FREE-ENERGIES OF SOLVATION USING GEOMETRY-DEPENDENT ATOMIC SURFACE TENSIONS WITH IMPLICIT ELECTROSTATICS, JOURNAL OF PHYSICAL CHEMISTRY B, 101(36), 1997, pp. 7147-7157
Authors:
GIESEN DJ
CHAMBERS CC
CRAMER CJ
TRUHLAR DG
Citation: Dj. Giesen et al., WHAT CONTROLS PARTITIONING OF THE NUCLEIC-ACID BASES BETWEEN CHLOROFORM AND WATER, JOURNAL OF PHYSICAL CHEMISTRY B, 101(25), 1997, pp. 5084-5088