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Results: 1-25/161
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:
FAMULARI A
GIANINETTI E
RAIMONDI M
SIRONI M
VANDONI I
Citation: A. Famulari et al., MODIFICATION OF GUEST AND SAUNDERS OPEN-SHELL SCF EQUATIONS TO EXCLUDE BSSE FROM MOLECULAR INTERACTION CALCULATIONS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 358-365
Authors:
DYALL KG
Citation: Kg. Dyall, RELATIVISTIC AND NONRELATIVISTIC FINITE NUCLEUS OPTIMIZED DOUBLE-ZETABASIS-SETS FOR THE 4P, 5P AND 6P ELEMENTS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 366-371
Authors:
HOBZA P
HAVLAS Z
Citation: P. Hobza et Z. Havlas, COUNTERPOISE-CORRECTED POTENTIAL-ENERGY SURFACES OF SIMPLE H-BONDED SYSTEMS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 372-377
Authors:
MICOV M
NAGY LT
TUNEGA D
LISKA M
PERICHTA P
Citation: M. Micov et al., THE STRUCTURE AND ENERGETICS OF CRYOLITE MELTS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 378-383
Authors:
REIS H
RAPTIS S
PAPADOPOULOS MG
JANSSEN RHC
THEODOROU DN
MUNN RW
Citation: H. Reis et al., CALCULATION OF MACROSCOPIC FIRST-ORDER AND 3RD-ORDER OPTICAL SUSCEPTIBILITIES FOR THE BENZENE CRYSTAL, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 384-390
Authors:
GUERRA CF
SNIJDERS JG
TEVELDE G
BAERENDS EJ
Citation: Cf. Guerra et al., TOWARDS AN ORDER-N DFT METHOD, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 391-403
Authors:
FUJITA S
Citation: S. Fujita, DIRECT SUBDUCTION OF Q-CONJUGACY REPRESENTATIONS TO GIVE CHARACTERISTIC MONOMIALS FOR COMBINATORIAL ENUMERATION, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 404-410
Authors:
ARNAUD R
SUBRA R
BARONE V
Citation: R. Arnaud et al., A THEORETICAL-STUDY OF SUBSTITUENT EFFECTS ON THE STRUCTURE OF ISOLATED AND CONDENSED 3-MEMBERED RINGS - A COMPARISON BETWEEN RADICALS AND PARENT HYDROCARBONS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 411-419
Authors:
JANG HW
Citation: Hw. Jang, EFFICIENT BOUNDARY BASIS FUNCTIONS FOR TIME-INDEPENDENT QUANTUM SCATTERING CALCULATIONS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 420-425
Authors:
BOTSCHWINA P
Citation: P. Botschwina, THE SADDLE-POINT OF THE NUCLEOPHILIC-SUBSTITUTION REACTION CL-- RESULTS OF LARGE-SCALE COUPLED-CLUSTER CALCULATIONS(CH3CL ), Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 426-428
Authors:
CHEATHAM TE
BROOKS BR
Citation: Te. Cheatham et Br. Brooks, RECENT ADVANCES IN MOLECULAR-DYNAMICS SIMULATION TOWARDS THE REALISTIC REPRESENTATION OF BIOMOLECULES IN SOLUTION, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 279-288
Authors:
JURSIC BS
Citation: Bs. Jursic, COMPLETE BASIS-SET AB-INITIO COMPUTATIONAL STUDY OF IONIZATION-POTENTIAL, ELECTRON-AFFINITY AND THE C-F BOND-DISSOCIATION ENERGY FOR PERFLUORINATED METHANE DERIVATIVES, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 289-294
Authors:
JENSEN F
Citation: F. Jensen, STATIONARY-POINTS ON THE H2CO POTENTIAL-ENERGY SURFACE - DEPENDENCE ON THEORETICAL LEVEL, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 295-300
Authors:
DOSSANTOS HF
OMALLEY PJ
DEALMEIDA WB
Citation: Hf. Dossantos et al., GAS-PHASE AND WATER SOLUTION CONFORMATIONAL-ANALYSIS OF THE HERBICIDEDIURON (DCMU) - AN AB-INITIO STUDY, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 301-311
Authors:
ALEMAN C
Citation: C. Aleman, AN AB-INITIO STUDY OF THE CONFORMATIONAL PREFERENCES OF HOECHST-33258IN GAS-PHASE AND AQUEOUS-SOLUTION ENVIRONMENTS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 312-319
Authors:
KOGA T
MATSUYAMA H
Citation: T. Koga et H. Matsuyama, ATOMIC ONE-ELECTRON AND 2-ELECTRON SUBSHELL MOMENTS IN POSITION AND MOMENTUM SPACES, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 320-328
Authors:
SCHIPPER PRT
GRITSENKO OV
BAERENDS EJ
Citation: Prt. Schipper et al., ONE-DETERMINANTAL PURE STATE VERSUS ENSEMBLE KOHN-SHAM SOLUTIONS IN THE CASE OF STRONG ELECTRON CORRELATION - CH2 AND C-2, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 329-343
Authors:
BERGHOLD G
HUTTER J
PARRINELLO M
Citation: G. Berghold et al., GRID-FREE DFT IMPLEMENTATION OF LOCAL AND GRADIENT-CORRECTED XC-FUNCTIONALS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 344-346
Authors:
MARTIN MG
SIEPMANN JI
Citation: Mg. Martin et Ji. Siepmann, CALCULATING GIBBS FREE-ENERGIES OF TRANSFER FROM GIBBS ENSEMBLE MONTE-CARLO SIMULATIONS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 347-350
Authors:
LAJOHN L
TALMAN JD
Citation: L. Lajohn et Jd. Talman, VARIATIONAL SOLUTION OF THE SINGLE-PARTICLE DIRAC-EQUATION IN THE FIELD OF 2 NUCLEI USING RELATIVISTICALLY ADAPTED SLATER BASIS FUNCTIONS, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 351-356
Authors:
HAYASHI Y
NAKAI H
TOKITA Y
NAKATSUJI H
Citation: Y. Hayashi et al., A THEORETICAL-STUDY OF THE PHOTOCHEMICAL REDUCTIVE ELIMINATION AND THERMAL OXIDATIVE ADDITION OF MOLECULAR-HYDROGEN FROM AND TO THE IR-COMPLEX, Theoretical chemistry accounts, 99(4), 1998, pp. 210-214
Authors:
BADER M
Citation: M. Bader, A NEW TECHNIQUE FOR THE EARLY DETECTION OF STIFFNESS IN COUPLED DIFFERENTIAL-EQUATIONS AND APPLICATION TO STANDARD RUNGE-KUTTA ALGORITHMS, Theoretical chemistry accounts, 99(4), 1998, pp. 215-219
Authors:
VINCENT JJ
DIXON SL
MERZ KM
Citation: Jj. Vincent et al., PARALLEL IMPLEMENTATION OF A DIVIDE-AND-CONQUER SEMIEMPIRICAL ALGORITHM, Theoretical chemistry accounts, 99(4), 1998, pp. 220-223
SUBDUCTION OF Q-CONJUGACY REPRESENTATIONS AND CHARACTERISTIC MONOMIALS FOR COMBINATORIAL ENUMERATION
Authors:
FUJITA S
Citation: S. Fujita, SUBDUCTION OF Q-CONJUGACY REPRESENTATIONS AND CHARACTERISTIC MONOMIALS FOR COMBINATORIAL ENUMERATION, Theoretical chemistry accounts, 99(4), 1998, pp. 224-230