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Results: 1-21 |
Results: 21
DYNAMIC REACTION-PATH STUDY OF SIH4--]SIH4F- AND THE BERRY PSEUDOROTATION WITH VALLEY-RIDGE INFLECTION(F)
Authors: TAKETSUGU T YANAI T HIRAO K GORDON MS
Citation: T. Taketsugu et al., DYNAMIC REACTION-PATH STUDY OF SIH4--]SIH4F- AND THE BERRY PSEUDOROTATION WITH VALLEY-RIDGE INFLECTION(F), Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 163-177
AB-INITIO POTENTIAL-ENERGY SURFACE BY MODIFIED SHEPARD INTERPOLATION - APPLICATION TO THE CH3-2-]CH4+H REACTION(H)
Authors: TAKATA I TAKETSUGU T HIRAO K GORDON MS
Citation: I. Takata et al., AB-INITIO POTENTIAL-ENERGY SURFACE BY MODIFIED SHEPARD INTERPOLATION - APPLICATION TO THE CH3-2-]CH4+H REACTION(H), The Journal of chemical physics, 109(11), 1998, pp. 4281-4289
THEORETICAL-STUDY ON ADSORPTION AND PROTON-EXCHANGE REACTION OF H2O ON H-FORM ZEOLITE
Authors: TAJIMA N TAKETSUGU T HIRAO K
Citation: N. Tajima et al., THEORETICAL-STUDY ON ADSORPTION AND PROTON-EXCHANGE REACTION OF H2O ON H-FORM ZEOLITE, Chemical physics, 218(3), 1997, pp. 257-265
THEORETICAL-STUDY OF BIFURCATING REACTION PATHS
Authors: YANAI T TAKETSUGU T HIRAO K
Citation: T. Yanai et al., THEORETICAL-STUDY OF BIFURCATING REACTION PATHS, The Journal of chemical physics, 107(4), 1997, pp. 1137-1146
A LEAST-ACTION VARIATIONAL METHOD FOR DETERMINING TUNNELING PATHS IN MULTIDIMENSIONAL SYSTEM
Authors: TAKETSUGU T HIRAO K
Citation: T. Taketsugu et K. Hirao, A LEAST-ACTION VARIATIONAL METHOD FOR DETERMINING TUNNELING PATHS IN MULTIDIMENSIONAL SYSTEM, The Journal of chemical physics, 107(24), 1997, pp. 10506-10514
THEORETICAL-STUDY OF CH4 PHOTODISSOCIATION ON THE PT(111) SURFACE
Authors: AKINAGA Y TAKETSUGU T HIRAO K
Citation: Y. Akinaga et al., THEORETICAL-STUDY OF CH4 PHOTODISSOCIATION ON THE PT(111) SURFACE, The Journal of chemical physics, 107(2), 1997, pp. 415-424
AN AB-INITIO STUDY OF THE REACTION-MECHANISM OF CO++NH3
Authors: TAKETSUGU T GORDON MS
Citation: T. Taketsugu et Ms. Gordon, AN AB-INITIO STUDY OF THE REACTION-MECHANISM OF CO++NH3, The Journal of chemical physics, 106(20), 1997, pp. 8504-8515
INTERFACING ELECTRONIC-STRUCTURE THEORY WITH DYNAMICS
Authors: GORDON MS CHABAN G TAKETSUGU T
Citation: Ms. Gordon et al., INTERFACING ELECTRONIC-STRUCTURE THEORY WITH DYNAMICS, Journal of physical chemistry, 100(28), 1996, pp. 11512-11525
APPROACHES TO BIFURCATING REACTION-PATH
Authors: TAKETSUGU T TAJIMA N HIRAO K
Citation: T. Taketsugu et al., APPROACHES TO BIFURCATING REACTION-PATH, The Journal of chemical physics, 105(5), 1996, pp. 1933-1939
REACTION-PATH HAMILTONIAN BASED ON A REACTION COORDINATE AND A CURVATURE COORDINATE
Authors: TAKETSUGU T GORDON MS
Citation: T. Taketsugu et Ms. Gordon, REACTION-PATH HAMILTONIAN BASED ON A REACTION COORDINATE AND A CURVATURE COORDINATE, The Journal of chemical physics, 104(8), 1996, pp. 2834-2840
PERTURBATION-THEORY AND DYNAMIC REACTION-PATH ANALYSIS OF INTRAMOLECULAR VIBRATION MIXING - AN APPLICATION TO THE CASE OF H2O
Authors: TAKETSUGU T HIRANO T
Citation: T. Taketsugu et T. Hirano, PERTURBATION-THEORY AND DYNAMIC REACTION-PATH ANALYSIS OF INTRAMOLECULAR VIBRATION MIXING - AN APPLICATION TO THE CASE OF H2O, The Journal of chemical physics, 104(16), 1996, pp. 6081-6088
STABILITY OF SMALL FULLERENES C-N (N=36, 40 AND 60) - A TOPOLOGICAL AND MOLECULAR-ORBITAL APPROACH
Authors: NASU K TAKETSUGU T NAKANO T NAGASHIMA U HOSOYA H
Citation: K. Nasu et al., STABILITY OF SMALL FULLERENES C-N (N=36, 40 AND 60) - A TOPOLOGICAL AND MOLECULAR-ORBITAL APPROACH, Theoretica Chimica Acta, 90(2-3), 1995, pp. 75-86
DYNAMIC REACTION-PATH STUDY OF SIH4--]SIH5- AND THE BERRY PSEUDOROTATION MECHANISM(H)
Authors: TAKETSUGU T GORDON MS
Citation: T. Taketsugu et Ms. Gordon, DYNAMIC REACTION-PATH STUDY OF SIH4--]SIH5- AND THE BERRY PSEUDOROTATION MECHANISM(H), Journal of physical chemistry, 99(40), 1995, pp. 14597-14604
DYNAMIC REACTION COORDINATE ANALYSIS - AN APPLICATION TO SIH4--]SIH5-(H)
Authors: TAKETSUGU T GORDON MS
Citation: T. Taketsugu et Ms. Gordon, DYNAMIC REACTION COORDINATE ANALYSIS - AN APPLICATION TO SIH4--]SIH5-(H), Journal of physical chemistry, 99(21), 1995, pp. 8462-8471
DYNAMIC REACTION-PATH ANALYSIS BASED ON AN INTRINSIC REACTION COORDINATE
Authors: TAKETSUGU T GORDON MS
Citation: T. Taketsugu et Ms. Gordon, DYNAMIC REACTION-PATH ANALYSIS BASED ON AN INTRINSIC REACTION COORDINATE, The Journal of chemical physics, 103(23), 1995, pp. 10042-10049
BIFURCATION-ANALYSIS IN TERMS OF 2ND-ORDER JAHN-TELLER EFFECT
Authors: TAKETSUGU T HIRANO T
Citation: T. Taketsugu et T. Hirano, BIFURCATION-ANALYSIS IN TERMS OF 2ND-ORDER JAHN-TELLER EFFECT, Journal of molecular structure. Theochem, 116, 1994, pp. 169-176
POSSIBILITY OF VIBRATIONAL-EXCITATION BY A UNIFORM ELECTRIC-FIELD
Authors: TAKETSUGU T HIRANO T
Citation: T. Taketsugu et T. Hirano, POSSIBILITY OF VIBRATIONAL-EXCITATION BY A UNIFORM ELECTRIC-FIELD, Journal of molecular structure. Theochem, 115(1), 1994, pp. 37-44
A NEW-TYPE CUSP FOR THE SOMO AND 2ND-HOMO INTERCHANGING TRANSITION-STATE - A CASE FOUND FOR THE ADSORPTION PROCESS OF DIMETHYLZINC ONTO THESE4ZN4 CATION CLUSTER
Authors: NAKANO T TAKETSUGU T HIRANO T
Citation: T. Nakano et al., A NEW-TYPE CUSP FOR THE SOMO AND 2ND-HOMO INTERCHANGING TRANSITION-STATE - A CASE FOUND FOR THE ADSORPTION PROCESS OF DIMETHYLZINC ONTO THESE4ZN4 CATION CLUSTER, Journal of molecular structure. Theochem, 111, 1994, pp. 111-115
VIBRATION MIXING IN TERMS OF NORMAL-MODES
Authors: HIRANO T TAKETSUGU T KURITA Y
Citation: T. Hirano et al., VIBRATION MIXING IN TERMS OF NORMAL-MODES, Journal of physical chemistry, 98(28), 1994, pp. 6936-6941
VIBRATION MIXING - AN APPLICATION TO THE PREDICTION OF THE TRANSITIONNORMAL VIBRATION MODE
Authors: HIRANO T TAKETSUGU T KURITA Y
Citation: T. Hirano et al., VIBRATION MIXING - AN APPLICATION TO THE PREDICTION OF THE TRANSITIONNORMAL VIBRATION MODE, Journal of physical chemistry, 98(28), 1994, pp. 6942-6949
MECHANISM OF BIFURCATION ALONG THE REACTION-PATH - AN APPLICATION IN THE CASE OF THIOFORMALDEHYDE
Authors: TAKETSUGU T HIRANO T
Citation: T. Taketsugu et T. Hirano, MECHANISM OF BIFURCATION ALONG THE REACTION-PATH - AN APPLICATION IN THE CASE OF THIOFORMALDEHYDE, The Journal of chemical physics, 99(12), 1993, pp. 9806-9814
Risultati: 1-21 |