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La ricerca find articoli where soggetti phrase all words 'SPACE SCF METHOD' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 79 riferimenti
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    1. Woodcock, HL; Wesolowski, SS; Yamaguchi, Y; Schaefer, HF
      A systematic study of the (X)over-tilde B-2(1), (A)over-bar (2)A(1), and (B)over-bar B-2(2) states of the neutral radical PH2

      JOURNAL OF PHYSICAL CHEMISTRY A
    2. Mahapatra, S; Koppel, H; Cederbaum, LS
      Reactive scattering dynamics on conically intersecting potential energy surfaces: The H+H-2 exchange reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    3. Pascual, JL; Barandiaran, Z; Seijo, L
      Ab initio model potential embedded-cluster calculation of the geometric structure of T1(+) monomer and dimer centers in KCl

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    4. Barandiaran, Z; Seijo, L
      Alternative configuration interaction expansions for transition metal ionswith intermediate oxidation states in crystals: The structure and absorption spectrum of Cs2GeF6 : Mn4+

      JOURNAL OF CHEMICAL PHYSICS
    5. Abrol, R; Shaw, A; Kuppermann, A; Yarkony, DR
      Accurate first-derivative nonadiabatic couplings for the H-3 system

      JOURNAL OF CHEMICAL PHYSICS
    6. Klimkans, A; Larsson, S
      Electronic structure of a copper(III) compound

      JOURNAL OF CHEMICAL PHYSICS
    7. Nakao, Y; Hirao, K; Taketsugu, T
      Theoretical study of first-row transition metal oxide cations

      JOURNAL OF CHEMICAL PHYSICS
    8. Taketsugu, T; Kumeda, Y
      An ab initio direct-trajectory study of the kinetic isotope effect on the bifurcating reaction

      JOURNAL OF CHEMICAL PHYSICS
    9. Nakao, Y; Hirao, K; Taketsugu, T
      Theoretical study of the water activation by a cobalt cation: Ab initio multireference theory versus density functional theory

      JOURNAL OF CHEMICAL PHYSICS
    10. Kumeda, Y; Taketsugu, T
      Isotope effect on bifurcating reaction path: Valley-ridge inflection pointin totally symmetric coordinate

      JOURNAL OF CHEMICAL PHYSICS
    11. Nakajima, T; Koga, K; Hirao, K
      Theoretical study of valence photoelectron spectrum of OsO4: A spin-orbit RESC-CASPT2 study

      JOURNAL OF CHEMICAL PHYSICS
    12. Seijo, L; Barandiaran, Z; McClure, DS
      Ab initio model potential embedded cluster calculation of the absorption spectrum of Cs2GeF6 : Mn4+. Large discrepancies between theory and experiment

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    13. Lopez-Moraza, S; Seijo, L; Barandiaran, Z
      Structure and spectroscopy of Cr3+ defects in KMgF3, KZnF3, and CsCaF3 crystals. An ab initio model potential embedded cluster study

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    14. Sorensen, TE; England, WB
      Valence states of BeO Feynman's way

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    15. Kobayashi, Y; Kamiya, M; Hirao, K
      The hydrogen abstraction reactions: a multireference Moller-Plesset perturbation (MRMP) theory study

      CHEMICAL PHYSICS LETTERS
    16. El-Nahas, AM; Tajima, N; Hirao, K
      Do Cu2+NH3 and Cu2+OH2 exist? theory confirms 'yes!'

      CHEMICAL PHYSICS LETTERS
    17. Glaesemann, KR; Gordon, MS; Nakano, H
      A study of FeCO+ with correlated wavefunctions

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    18. Kawashima, Y; Hashimoto, T; Nakano, H; Hirao, K
      Theoretical study of the valence pi -> pi* excited states of polyacenes: anthracene and naphthacene

      THEORETICAL CHEMISTRY ACCOUNTS
    19. Yamaguchi, Y; Hoffman, BC; Stephens, JC; Schaefer, HF
      Three lowest-lying electronic states of NH2

      JOURNAL OF PHYSICAL CHEMISTRY A
    20. Hashimoto, T; Choe, EK; Nakano, H; Hirao, K
      Theoretical study of the Q and B bands of free-base, magnesium, and zinc porphyrins, and their derivatives

      JOURNAL OF PHYSICAL CHEMISTRY A
    21. Stephens, JC; Yamaguchi, Y; Schaefer, HF
      The adiabatic and vertical ionization potentials of NH2 to the three lowest-lying states of NH2+

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    22. Taketsugu, T; Watanabe, N; Hirao, K
      Multidimensional tunneling dynamics on HSiOH cis-trans isomerization with interpolated potential energy surface

      JOURNAL OF CHEMICAL PHYSICS
    23. Atchity, GJ; Ruedenberg, K
      Orbital transformations and configurational transformations of electronic wavefunctions

      JOURNAL OF CHEMICAL PHYSICS
    24. Nakao, Y; Taketsugu, T; Hirao, K
      Theoretical study of ammonia activation by M+ (M=Sc, Ni, Cu)

      JOURNAL OF CHEMICAL PHYSICS
    25. Casarrubios, M; Seijo, L
      The ab initio model potential method: Third-series transition metal elements

      JOURNAL OF CHEMICAL PHYSICS
    26. YARKONY DR
      ON THE MECHANISM OF THE SPIN-NONCONSERVING CHEMICAL-REACTION O(P-3)-]CH2((A)OVER-TILDE(1)A(1))+CO(X-1-SIGMA(+)) - I - FEASIBILITY(HCCH)

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    27. STEPHENS JC; YAMAGUCHI Y; SHERRILL CD; SCHAEFER HF
      (X)OVER-TILDE(3)B(1), (A)OVER-TILDE(1)A(1), (B)OVER-TILDE(1)B(1), AND(C)OVER-TILDE(1)SIGMA(+)(G) ELECTRONIC STATES OF NH2+

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    28. PALMIERI P; TARRONI R; MITRUSHENKOV AO; THORSTEINSSON T
      A MULTI REFERENCE CONFIGURATION-INTERACTION STUDY OF THE FINE-STRUCTURE OF THE A(2)PI(U)[-X(2)SIGMA(-2(-) ANION()(G) TRANSITION OF THE SI)

      Journal of the Chemical Society. Faraday transactions (Print)
    29. PEARL GM; ZERNER MC; BROO A; MCKELVEY J
      METHOD OF CALCULATING BAND SHAPE FOR MOLECULAR ELECTRONIC-SPECTRA

      Journal of computational chemistry
    30. HASHIMOTO T; NAKANO H; HIRAO K
      THEORETICAL-STUDY OF VALENCE AND RYDBERG EXCITED-STATES OF BENZENE REVISITED

      Journal of molecular structure. Theochem
    31. ALABDALLA A; SEIJO L; BARANDIARAN Z
      AB-INITIO MODEL POTENTIAL EMBEDDED-CLUSTER STUDY OF THE STRUCTURE ANDSPECTROSCOPY OF V3-DOPED ELPASOLITES K2NASCF6, CS2NAYCL6 AND CS2NAYBR6()

      Journal of molecular structure. Theochem
    32. LOPEZMORAZA S; SEIJO L; BARANDIARAN Z
      MULTIPLE-EXCITED-STATE ABSORPTION OF V2-FIELD CRYSTALS - AN AB-INITIOMODEL-POTENTIAL EMBEDDED-CLUSTER STUDY( IN LOW)

      Physical review. B, Condensed matter
    33. YARKONY DR
      ON THE DESCRIPTION OF POTENTIAL-ENERGY SURFACES EXHIBITING CONICAL INTERSECTIONS - A COMPACT REPRESENTATION OF THE ENERGIES AND DERIVATIVE COUPLINGS AND LOCALLY DIABATIC BASES FOR THE HOH AND OHH PORTIONS OF THE 1(1)A'-2(1)A' SEAM OF CONICAL INTERSECTION IN WATER

      Molecular physics
    34. PALMIERI P; TARRONI R; MITRUSHENKOV AO; RETTRUP S
      EFFICIENT TRUNCATION STRATEGIES FOR MULTIREFERENCE CONFIGURATION-INTERACTION MOLECULAR-ENERGIES AND PROPERTIES

      The Journal of chemical physics
    35. ALABDALLA A; SEIJO L; BARANDIARAN Z
      A NEW INTERPRETATION OF THE BONDING AND SPECTROSCOPY OF THE TETRAOXOFERRATE(VI) FEO42- ION

      The Journal of chemical physics
    36. ALABDALLA A; BARANDIARAN Z; SEIJO L; LINDH R
      AB-INITIO MODEL POTENTIAL EMBEDDED-CLUSTER STUDY OF THE GROUND AND LOWEST EXCITED-STATES OF CR3+ DEFECTS IN THE ELPASOLITES CS2NAYCL6 AND CS2NAYBR6

      The Journal of chemical physics
    37. YAMANISHI M; HIRAO K; YAMASHITA K
      THEORETICAL-STUDY OF THE LOW-LYING ELECTRONIC STATES OF XEO AND XES

      The Journal of chemical physics
    38. RAKOWITZ F; CASARRUBIOS M; SEIJO L; MARIAN CM
      AB-INITIO SPIN-FREE-STATE-SHIFTED SPIN-ORBIT CONFIGURATION-INTERACTION CALCULATIONS ON SINGLY IONIZED IRIDIUM

      The Journal of chemical physics
    39. NAKANO H; HIRAO K; GORDON MS
      ANALYTIC ENERGY GRADIENTS FOR MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD 2ND-ORDER QUASI-DEGENERATE PERTURBATION-THEORY (MC-QDPT)

      The Journal of chemical physics
    40. Pascual, JL
      On the electronic absorption spectrum of Cr4+ in Rb2CrF6

      JOURNAL OF CHEMICAL PHYSICS
    41. NAKAYAMA K; NAKANO H; HIRAO K
      THEORETICAL-STUDY OF THE PI-]PI STATES OF LINEAR POLYENES - THE ENERGY-GAP BETWEEN 1(1)B(U)(-) STATES AND THEIR CHARACTER() AND 2(1)A(G)()

      International journal of quantum chemistry
    42. YAMAGUCHI Y; VANHUIS TJ; SHERRILL CD; SCHAEFER HF
      THE (X)OVER-TILDE(1)A(1), (A)OVER-TILDE(3)B(1), (A)OVER-TILDE(1)B(1),AND (B)OVER-TILDE(1)A(1) ELECTRONIC STATES OF SIH2

      Theoretical chemistry accounts
    43. THAKKAR AJ; DYKSTRA CE
      BENCHMARK AB-INITIO CALCULATIONS OF SMALL MOLECULES

      Journal of molecular structure. Theochem
    44. SHIM I; MANDIX K; GINGERICH KA
      ELECTRONIC STATES AND NATURE OF BONDING IN THE MOLECULE RHN BY ALL-ELECTRON AB-INITIO CALCULATIONS

      Journal of molecular structure. Theochem
    45. YANAI T; TAKETSUGU T; HIRAO K
      THEORETICAL-STUDY OF BIFURCATING REACTION PATHS

      The Journal of chemical physics
    46. MATSUNAGA N; YARKONY DR
      ENERGIES AND DERIVATIVE COUPLINGS IN THE VICINITY OF A CONICAL INTERSECTION .2. CH2(2 (3)A'',3 (3)A'') AND H2S(1 (1)A'',2 (1)A''), UNEXPECTED RESULTS IN AN OSTENSIBLY STANDARD CASE

      The Journal of chemical physics
    47. SADYGOV RG; YARKONY DR
      ELECTRONIC-STRUCTURE ASPECTS OF THE SPIN-FORBIDDEN REACTION ))-4)-]HCN(X-1-SIGMA(+))+H-2(X-1-SIGMA(+)(G))(N(S)

      The Journal of chemical physics
    48. IVANIC J; ATCHITY GJ; RUEDENBERG K
      VIOLATION OF THE WEAK NONCROSSING RULE BETWEEN TOTALLY SYMMETRICAL CLOSED-SHELL STATES IN THE VALENCE-ISOELECTRONIC SERIES O-3, S-3, SO2, AND S2O

      The Journal of chemical physics
    49. YAMAGUCHI Y; SCHAEFER HF
      THE (3)A(2), (1)A(2), B-3(2), AND B-1(2) ELECTRONIC STATES OF CH2 - SMALL BOND-ANGLE STATES

      The Journal of chemical physics
    50. YAMAGUCHI Y; SCHAEFER HF
      THE 3D RYDBERG ((3)A(2)) ELECTRONIC-STATE OBSERVED BY HERZBERG AND SHOOSMITH FOR METHYLENE

      The Journal of chemical physics
    51. TAKETSUGU T; GORDON MS
      AN AB-INITIO STUDY OF THE REACTION-MECHANISM OF CO++NH3

      The Journal of chemical physics
    52. KAWASHIMA Y; NAKAYAMA K; NAKANO H; HIRAO K
      THEORETICAL-STUDY OF THE PI-]PI-ASTERISK EXCITED-STATES OF LINEAR POLYENE RADICAL CATIONS AND DICATIONS

      Chemical physics letters
    53. BUNKER PR; JENSEN P; YAMAGUCHI Y; SCHAEFER HF
      HIGH-LEVEL AB-INITIO CALCULATION OF THE ROTATION-VIBRATION ENERGIES IN THE (C)OVER-TILDE (1)A(1) STATE OF METHYLENE, CH2

      Journal of physical chemistry
    54. YARKONY DR
      QUENCHING OF CH(A(4)SIGMA(-)) BY CO(X(1)SIGMA(- SURFACES OF INTERSECTION, SPIN-ORBIT INTERACTIONS, AND THE INCORPORATION OF KRAMERS DEGENERACY()) )

      Journal of physical chemistry
    55. YAMAGUCHI Y; SHERRILL CD; SCHAEFER HF
      THE (X)OVER-TILDE B-3(1), (A)OVER-TILDE (1)A(1), (B)OVER-TILDE B-1(1), AND (C)OVER-TILDE (1)A(1) ELECTRONIC STATES OF CH2

      Journal of physical chemistry
    56. YARKONY DR
      ON THE CONSEQUENCES OF NONREMOVABLE DERIVATIVE COUPLINGS .1. THE GEOMETRIC PHASE AND QUASIDIABATIC STATES - A NUMERICAL STUDY

      The Journal of chemical physics
    57. LLUSAR R; CASARRUBIOS M; BARANDIARAN Z; SEIJO L
      AB-INITIO MODEL POTENTIAL CALCULATIONS ON THE ELECTRONIC-SPECTRUM OF NI2-DOPED MGO INCLUDING CORRELATION, SPIN-ORBIT AND EMBEDDING EFFECTS()

      The Journal of chemical physics
    58. LOPEZMORAZA S; BARANDIARAN Z
      EXCITED-STATE ABSORPTION-SPECTRA OF V2-DOPED FLUOROPEROVSKITES - AN AB-INITIO MODEL POTENTIAL EMBEDDED-CLUSTER STUDY()

      The Journal of chemical physics
    59. YARKONY DR
      ON THE ROLE OF CONICAL INTERSECTIONS IN PHOTODISSOCIATION .4. CONICALINTERSECTIONS AND THE GEOMETRIC PHASE IN THE 2(3)A'' AND 3(3)A'' STATES OF CH2

      The Journal of chemical physics
    60. NAKANO H; TSUNEDA T; HASHIMOTO T; HIRAO K
      THEORETICAL-STUDY OF THE EXCITATION-SPECTRA OF 5-MEMBERED RING COMPOUNDS - CYCLOPENTADIENE, FURAN, AND PYRROLE

      The Journal of chemical physics
    61. HASHIMOTO T; NAKANO H; HIRAO K
      THEORETICAL-STUDY OF THE VALENCE PI-]PI-ASTERISK EXCITED-STATES OF POLYACENES - BENZENE AND NAPHTHALENE

      The Journal of chemical physics
    62. PEDERSON LA; YARKONY DR
      ON THE SPIN-ORBIT INDUCED RADIATIONLESS DECAY OF THE B(3)SIGMA(-) STATE OF BH

      Molecular physics
    63. TSUNEDA T; NAKANO H; HIRAO K
      STUDY OF LOW-LYING ELECTRONIC STATES OF OZONE BY MULTIREFERENCE MOLLER-PLESSET PERTURBATION METHOD

      The Journal of chemical physics
    64. HAN SS; HETTEMA H; YARKONY DR
      RADIATIONLESS DECAY OF THE 1,2,3-(3)PI(G)-STATES OF AL-2 - A FULLY FIRST PRINCIPLES TREATMENT USING ADIABATIC AND RIGOROUS DIABATIC STATES

      The Journal of chemical physics
    65. QIN Y; WHEELER RA
      DENSITY-FUNCTIONAL METHODS GIVE ACCURATE VIBRATIONAL FREQUENCIES AND SPIN-DENSITIES FOR PHENOXYL RADICAL

      The Journal of chemical physics
    66. HETTEMA H; YARKONY DR
      ON THE ROLE OF CONICAL INTERSECTIONS IN PHOTODISSOCIATION .3. THE CASE OF HYDROXYLAMINE

      The Journal of chemical physics
    67. SADLEJ J; EDWARDS WD
      AB-INITIO STUDY OF THE GROUND AND 1ST-EXCITED STATE OF LIAR

      International journal of quantum chemistry
    68. HIRAO K; NAKANO H; HASHIMOTO T
      MULTIREFERENCE MOLLER-PLESSET PERTURBATION TREATMENT FOR VALENCE AND RYDBERG EXCITED-STATES OF BENZENE

      Chemical physics letters
    69. QIN Y; WHEELER RA
      SIMILARITIES AND DIFFERENCES BETWEEN PHENOXYL AND TYROSINE PHENOXYL RADICAL STRUCTURES, VIBRATIONAL FREQUENCIES, AND SPIN-DENSITIES

      Journal of the American Chemical Society
    70. PARISEL O; ELLINGER Y
      2ND-ORDER PERTURBATION-THEORY USING CORRELATED ORBITALS .1. FULL-VALENCE REFERENCE FUNCTIONS

      Chemical physics
    71. ZHOU TJ; LIU AM
      SYMMETRY ADAPTATION OF CONFIGURATION BASIS IN MCSCF METHOD

      Theoretica Chimica Acta
    72. MANAA MR; YARKONY DR
      NONADIABATIC PERTURBATIONS AND FINE STRUCTURE SPLITTINGS IN THE 1,2(3)PI(G), STATES OF B-2 - AN ANALYSIS BASED ON ADIABATIC AND RIGOROUS DIABATIC STATES

      The Journal of chemical physics
    73. MANAA MR; YARKONY DR
      ON THE PERTURBATION OF THE (B) OVER-TILDE2A' STATE OF HCO BY THE 1-4A'' AND 1-4A' STATES - SURFACES OF INTERSECTION AND SPIN-ORBIT INTERACTIONS

      The Journal of chemical physics
    74. MANAA MR; YARKONY DR
      ON THE ROLE OF CONICAL INTERSECTIONS OF 2 POTENTIAL-ENERGY SURFACES OF THE SAME SYMMETRY IN PHOTODISSOCIATION .2. CH3SCH3-]CH3S+CH3

      Journal of the American Chemical Society
    75. MANAA MR; YARKONY DR
      AVOIDED SURFACE CROSSINGS AND NONADIABATIC EFFECTS IN THE ELECTRONIC QUENCHING REACTION LI(P-2)-]LICL+H(S-2)(HCL)

      Journal of physical chemistry
    76. MANAA MR; YARKONY DR
      ON THE INTERSECTION OF 2 POTENTIAL-ENERGY SURFACES OF THE SAME SYMMETRY - SYSTEMATIC CHARACTERIZATION USING A LAGRANGE MULTIPLIER CONSTRAINED PROCEDURE

      The Journal of chemical physics
    77. ATCHITY GJ; RUEDENBERG K
      STRONG SHIFTS IN DIABATIC NONDYNAMIC ELECTRON CORRELATIONS CAUSE CONICAL INTERSECTION BETWEEN LOW-LYING CLOSED-SHELL ADIABATIC SINGLETS OF LIKE SYMMETRY IN OZONE

      The Journal of chemical physics
    78. SADLEJ J; EDWARDS WD
      AB-INITIO STUDY OF THE GROUND AND EXCITED-STATES OF LINE

      International journal of quantum chemistry
    79. SAIRANEN OP; AKSELA H; AKSELA S; HOTOKKA M
      CHANGES IN MOLECULAR KLL AUGER SPECTRUM OF FLUORINE ON GOING FROM HF TO LIF, NAF, AND KF

      Chemical physics letters


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Documento generato il 25/05/20 alle ore 08:20:59