AAAAAA
Results:
1-24
|
Results: 24
Authors:
JEANVOINE Y
ANGYAN JG
KRESSE G
HAFNER J
Citation: Y. Jeanvoine et al., ON THE NATURE OF WATER INTERACTING WITH BRONSTED ACIDIC SITES - AB-INITIO MOLECULAR-DYNAMICS STUDY OF HYDRATED HSAPO-34, JOURNAL OF PHYSICAL CHEMISTRY B, 102(38), 1998, pp. 7307-7310
Authors:
JEANVOINE Y
ANGYAN JG
KRESSE G
HAFNER J
Citation: Y. Jeanvoine et al., BRONSTED ACID SITES IN HSAPO-34 AND CHABAZITE - AN AB-INITIO STRUCTURAL STUDY, JOURNAL OF PHYSICAL CHEMISTRY B, 102(29), 1998, pp. 5573-5580
Authors:
FERENCZY GG
CSONKA GI
NARAYSZABO G
ANGYAN JG
Citation: Gg. Ferenczy et al., QUANTUM MECHANICAL MOLECULAR MECHANICAL SELF-CONSISTENT MADELUNG POTENTIAL METHOD FOR TREATMENT OF POLAR MOLECULAR-CRYSTALS/, Journal of computational chemistry, 19(1), 1998, pp. 38-50
Authors:
CHIPOT C
ANGYAN JG
MILLOT C
Citation: C. Chipot et al., STATISTICAL-ANALYSIS OF DISTRIBUTED MULTIPOLES DERIVED FROM MOLECULARELECTROSTATIC POTENTIALS, Molecular physics, 94(6), 1998, pp. 881-895
Authors:
SOETENS JC
MILLOT C
CHIPOT C
JANSEN G
ANGYAN JG
MAIGRET B
Citation: Jc. Soetens et al., EFFECT OF POLARIZABILITY ON THE POTENTIAL OF MEAN FORCE OF 2 CATIONS - THE GUANIDINIUM-GUANIDINIUM ION-PAIR IN WATER, JOURNAL OF PHYSICAL CHEMISTRY B, 101(50), 1997, pp. 10910-10917
Authors:
CSONKA GI
ANGYAN JG
Citation: Gi. Csonka et Jg. Angyan, THE ORIGIN OF THE PROBLEMS WITH THE PM3 CORE REPULSION FUNCTION, Journal of molecular structure. Theochem, 393, 1997, pp. 31-38
Authors:
HATTIG C
JANSEN G
HESS BA
ANGYAN JG
Citation: C. Hattig et al., INTERMOLECULAR INTERACTION ENERGIES BY TOPOLOGICALLY PARTITIONED ELECTRIC PROPERTIES .2. DISPERSION ENERGIES IN ONE-CENTER AND MULTICENTER MULTIPOLE EXPANSIONS, Molecular physics, 91(1), 1997, pp. 145-160
Authors:
ANGYAN JG
Citation: Jg. Angyan, NEW STRATEGIES TO INCORPORATE THE SOLVENT POLARIZATION IN SELF-CONSISTENT REACTION FIELD AND FREE-ENERGY PERTURBATION SIMULATIONS - COMMENT, The Journal of chemical physics, 107(4), 1997, pp. 1291-1292
Authors:
STONE AJ
HATTIG C
JANSEN G
ANGYAN JG
Citation: Aj. Stone et al., TRANSFERABILITY OF TOPOLOGICALLY PARTITIONED POLARIZABILITIES - THE CASE OF N-ALKANES, Molecular physics, 89(2), 1996, pp. 595-605
Authors:
JANSEN G
HATTIG C
HESS BA
ANGYAN JG
Citation: G. Jansen et al., INTERMOLECULAR INTERACTION ENERGIES BY TOPOLOGICALLY PARTITIONED ELECTRIC PROPERTIES .1. ELECTROSTATIC AND INDUCTION ENERGIES IN ONE-CENTERAND MULTICENTER MULTIPOLE EXPANSIONS, Molecular physics, 88(1), 1996, pp. 69-92
Authors:
JANSEN G
COLONNA F
ANGYAN JG
Citation: G. Jansen et al., MIXED QUANTUM-CLASSICAL CALCULATIONS ON THE WATER MOLECULE IN LIQUID-PHASE - INFLUENCE OF A POLARIZABLE ENVIRONMENT ON ELECTRONIC-PROPERTIES, International journal of quantum chemistry, 58(3), 1996, pp. 251-265
Authors:
HATTIG C
JANSEN G
HESS BA
ANGYAN JG
Citation: C. Hattig et al., TOPOLOGICALLY PARTITIONED DYNAMIC POLARIZABILITIES USING THE THEORY OF ATOMS IN MOLECULES, Canadian journal of chemistry, 74(6), 1996, pp. 976-987
Authors:
ANGYAN JG
Citation: Jg. Angyan, CHOOSING BETWEEN ALTERNATIVE MP2 ALGORITHMS IN THE SELF-CONSISTENT REACTION FIELD-THEORY OF SOLVENT EFFECTS, Chemical physics letters, 241(1-2), 1995, pp. 51-56
Authors:
CHIPOT C
ANGYAN JG
MAIGRET A
SCHERAGA HA
Citation: C. Chipot et al., MODELING AMINO-ACID SIDE-CHAINS .3. INFLUENCE OF INTRAMOLECULAR AND INTERMOLECULAR ENVIRONMENT ON POINT CHARGES (VOL 97, PG 9799, 1993), Journal of physical chemistry, 98(5), 1994, pp. 1518-1518
Authors:
ANGYAN JG
LOOS M
MAYER I
Citation: Jg. Angyan et al., COVALENT BOND ORDERS AND ATOMIC VALENCE INDEXES IN THE TOPOLOGICAL THEORY OF ATOMS IN MOLECULES, Journal of physical chemistry, 98(20), 1994, pp. 5244-5248
Authors:
ANGYAN JG
CHIPOT C
Citation: Jg. Angyan et C. Chipot, A COMPREHENSIVE APPROACH TO MOLECULAR CHARGE-DENSITY MODELS - FROM DISTRIBUTED MULTIPOLES TO FITTED ATOMIC CHARGES, International journal of quantum chemistry, 52(1), 1994, pp. 17-37
Authors:
COLONNA F
JOLLY LH
POIRIER RA
ANGYAN JG
JANSEN G
Citation: F. Colonna et al., OSIPE - A TOOL FOR SCIENTIFIC PROGRAMMING IN FORTRAN, Computer physics communications, 81(3), 1994, pp. 293-317
Authors:
SURJAN P
ANGYAN JG
Citation: P. Surjan et Jg. Angyan, THE RELIABILITY OF THE POINT-CHARGE MODEL REPRESENTING INTERMOLECULAREFFECTS IN AB-INITIO CALCULATIONS, Chemical physics letters, 225(1-3), 1994, pp. 258-264
Authors:
ANGYAN JG
JANSEN G
LOOS M
HATTIG C
HESS BA
Citation: Jg. Angyan et al., DISTRIBUTED POLARIZABILITIES USING THE TOPOLOGICAL THEORY OF ATOMS INMOLECULES, Chemical physics letters, 219(3-4), 1994, pp. 267-273
Authors:
JANSEN G
HESS BA
MARIAN CM
ANGYAN JG
Citation: G. Jansen et al., AB-INITIO DETERMINATION OF ELECTRONIC-ENERGY SPLITTING AND TRANSITIONRATES FOR NH IN AR MATRICES, Journal of physical chemistry, 97(39), 1993, pp. 10011-10020
Authors:
CHIPOT C
ANGYAN JG
MAIGRET B
SCHERAGA HA
Citation: C. Chipot et al., MODELING AMINO-ACID SIDE-CHAINS .2. DETERMINATION OF POINT CHARGES FROM ELECTROSTATIC PROPERTIES - TOWARD TRANSFERABLE POINT-CHARGE MODELS, Journal of physical chemistry, 97(38), 1993, pp. 9788-9796
Authors:
CHIPOT C
ANGYAN JG
MAIGRET B
SCHERAGA HA
Citation: C. Chipot et al., MODELING AMINO-ACID SIDE-CHAINS .3. INFLUENCE OF INTRAMOLECULAR AND INTERMOLECULAR ENVIRONMENT ON POINT CHARGES, Journal of physical chemistry, 97(38), 1993, pp. 9797-9807
Authors:
CHIPOT C
ANGYAN JG
FERENCZY GG
SCHERAGA HA
Citation: C. Chipot et al., TRANSFERABLE NET ATOMIC CHARGES FROM A DISTRIBUTED MULTIPOLE ANALYSISFOR THE DESCRIPTION OF ELECTROSTATIC PROPERTIES - A CASE-STUDY OF SATURATED-HYDROCARBONS, Journal of physical chemistry, 97(25), 1993, pp. 6628-6636
Authors:
ANGYAN JG
Citation: Jg. Angyan, RAYLEIGH-SCHRODINGER PERTURBATION-THEORY FOR NONLINEAR SCHRODINGER-EQUATIONS WITH LINEAR PERTURBATION, International journal of quantum chemistry, 47(6), 1993, pp. 469-483
Risultati:
1-24
|