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La ricerca find articoli where soggetti phrase all words 'COUPLED-CLUSTER' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 943 riferimenti
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    1. Hajgato, BZ; Veszpromi, T; Nguyen, MT
      Theoretical study of the electronic structure of XCCP molecules (X = H, F,Cl, Br, I): carbene vs. phosphinidene

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    2. Lischka, H; Shepard, R; Pitzer, RM; Shavitt, I; Dallos, M; Muller, T; Szalay, PG; Seth, M; Kedziora, GS; Yabushita, S; Zhang, ZY
      High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    3. Szekeres, Z; Szabados, A; Kallay, M; Surjan, PR
      On the "killer condition'' in the equation-of-motion method: ionization potentials from multi-reference wave functions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    4. Hajgato, B; Pham-Tran, NN; Veszpremi, T; Nguyen, MT
      PCCP and its isomers: a theoretical study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    5. Gwaltney, SR; Head-Gordon, M
      Calculating the equilibrium structure of the BNB molecule: Real vs. artifactual symmetry breaking

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    6. Cronstrand, P; Christiansen, O; Norman, P; Agren, H
      Ab initio modeling of excited state absorption of polyenes

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    7. Shtoff, AV; Rerat, M; Gusarov, SI
      Ab initio calculations of the second dynamic hyperpolarizability of LiH bymeans of Floquet theory approach

      EUROPEAN PHYSICAL JOURNAL D
    8. Schoeller, W; Rozhenko, AB
      On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    9. Muller, T; Lischka, H
      Simultaneous calculation of Rydberg and valence excited states of formaldehyde

      THEORETICAL CHEMISTRY ACCOUNTS
    10. Jaszunski, M; Rizzo, A; Jorgensen, P
      Coupled-cluster calculation of dispersion contributions to interaction energies and polarizabilities

      THEORETICAL CHEMISTRY ACCOUNTS
    11. Yamamoto, S; Tatewaki, H; Kitao, O; Diercksen, GHF
      Rydberg character of the higher excited states of free-base porphin

      THEORETICAL CHEMISTRY ACCOUNTS
    12. Ricca, A; Bauschlicher, CW
      A correlation-consistent basis set for Fe

      THEORETICAL CHEMISTRY ACCOUNTS
    13. Osanai, Y; Ishikawa, H; Miura, N; Noro, T
      Excitation energies, electron affinities and ionization potentials of the transition metals V, Cr and Mn

      THEORETICAL CHEMISTRY ACCOUNTS
    14. He, Y; He, Z; Cremer, D
      Comparison of CCSDT-n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory - what is the mosteffective triple-excitation method?

      THEORETICAL CHEMISTRY ACCOUNTS
    15. Muller, T; Dallos, M; Lischka, H; Dubrovay, Z; Szalay, PG
      A systematic theoretical investigation of the valence excited states of the diatomic molecules B-2, C-2, N-2 and O-2

      THEORETICAL CHEMISTRY ACCOUNTS
    16. Faegri, K; Visscher, L
      Relativistic calculations on thallium hydride

      THEORETICAL CHEMISTRY ACCOUNTS
    17. Thaddeus, P; McCarthy, MC
      Carbon chains and rings in the laboratory and in space

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    18. Parthiban, S; de Oliveira, G; Martin, JML
      Benchmark ab initio energy profiles for the gas-phase S(N)2 reactions Y-+CH3X -> CH3Y+X- (X,Y = F,Cl,Br). Validation of hybrid DFT methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    19. Stepanian, SG; Reva, ID; Radchenko, ED; Adamowicz, L
      Conformers of nonionized proline. Matrix-isolation infrared and post-Hartree-Fock ab initio study

      JOURNAL OF PHYSICAL CHEMISTRY A
    20. Winkler, M; Sander, W
      The structure of meta-benzyne revisited - A close look into sigma-bond formation

      JOURNAL OF PHYSICAL CHEMISTRY A
    21. Hwang, DY; Mebel, AM
      Conversion of CO to formaldehyde catalyzed by BeO: A theoretical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    22. Peppe, S; Dua, S; Bowie, JH
      Is the elusive trioxydehydroethene neutral (O2C-CO) detectable in the gas phase?

      JOURNAL OF PHYSICAL CHEMISTRY A
    23. Juselius, J; Straka, M; Sundholm, D
      Magnetic-shielding calculations on Al-4(2-) and Analogues. A new family ofaromatic molecules?

      JOURNAL OF PHYSICAL CHEMISTRY A
    24. Byrd, EFC; Sherrill, CD; Head-Gordon, M
      The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies

      JOURNAL OF PHYSICAL CHEMISTRY A
    25. Prall, M; Wittkopp, A; Schreiner, PR
      Can fulvenes form from enediynes? A systematic high-level computational study on parent and benzannelated enediyne and enyne-allene cyclizations

      JOURNAL OF PHYSICAL CHEMISTRY A
    26. Borisov, YA; Arcia, EE; Mielke, SL; Garrett, BC; Dunning, TH
      A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    27. Matsuzawa, NN; Ishitani, A; Dixon, DA; Uda, T
      Time-dependent density functional theory calculations of photoabsorption spectra in the vacuum ultraviolet region

      JOURNAL OF PHYSICAL CHEMISTRY A
    28. Tobita, M; Bartlett, RJ
      Structure and stability of N-6 isomers and their spectroscopic characteristics

      JOURNAL OF PHYSICAL CHEMISTRY A
    29. Ngugen, TL; Mebel, AM; Kaiser, RI
      A theoretical investigation of the triplet carbon atom C(P-3) plus vinyl radical C2H3((2)A ') reaction and thermochemistry of C3Hn (n=1-4) species

      JOURNAL OF PHYSICAL CHEMISTRY A
    30. Ensing, B; Meijer, EJ; Blochl, PE; Baerends, EJ
      Solvation effects on the S(N)2 reaction between CH3Cl and Cl- in water

      JOURNAL OF PHYSICAL CHEMISTRY A
    31. Valeev, EF; Allen, WD; East, ALL; Csaszar, AG; East, ALL
      Interlocking triplet electronic states of isocyanic acid: Sources of nonadiabatic photofragmentation dynamics

      JOURNAL OF PHYSICAL CHEMISTRY A
    32. Karpfen, A
      Charge-transfer complexes between the amines (CH3)(n)NH3-n (n=0-3) and theClF molecule: An ab initio and density functional study on the intermolecular interaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. Wang, BS; Hou, H; Gu, YS
      Theoretical study of the reaction of atomic hydrogen with acetonitrile

      JOURNAL OF PHYSICAL CHEMISTRY A
    34. Parusel, ABJ; Grimme, S
      DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins,tetrazaporphyrins and metalloporphyrins

      JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
    35. Stallcop, JR; Partridge, H; Levin, E
      Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen - art. no. 042722

      PHYSICAL REVIEW A
    36. Merlitz, H; Gopakumar, G; Chaudhuri, RK; Das, BP; Mahapatra, US; Mukherjee, D
      Core effects on ionization potentials in thallium - art. no. 022507

      PHYSICAL REVIEW A
    37. Pernpointner, M; Schwerdtfeger, P
      Spin-orbit effects in electric field gradients of alkali metal atoms

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    38. Seth, M; Dyall, KG; Shepard, R; Wagner, A
      The calculation of f-f spectra of lanthanide and actinide ions by the MCDF-CI method

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    39. Schulz, A; Hargittai, M
      Structural variations and bonding in gold halides: A quantum chemical study of monomeric and dimeric gold monohalide and gold trihalide molecules, AuX, Au2X2, AuX3, and Au2X6 (X = F, Cl, Br, I)

      CHEMISTRY-A EUROPEAN JOURNAL
    40. Sohnel, T; Brown, R; Kloo, L; Schwerdtfeger, P
      The stability of gold iodides in the gas phase and the solid state

      CHEMISTRY-A EUROPEAN JOURNAL
    41. Botshwina, P; Oswald, R
      Linear triplet SiC3 and SiC5: Results of coupled cluster calculations

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    42. Johnson, WTG; Cramer, CJ
      Substituent effects on benzyne electronic structures

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    43. Bishop, RF; Emary, C
      Time evolution of the Rabi Hamiltonian from the unexcited vacuum

      JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL
    44. Li, JM; Chen, QZ; Guo, SH
      Third-order approximation of 0(++) glueball mass and wavefunction of (2+1)-dimensional SU(3) lattice gauge theory

      COMMUNICATIONS IN THEORETICAL PHYSICS
    45. Klopper, W; Samson, CCM; Tarczay, G; Csaszar, AG
      Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    46. Watanabe, N; Kamata, Y; Yamauchi, K; Udagawa, Y
      Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    47. Ishikawa, Y; Vilkas, MJ
      Relativistic quantum mechanics of many-electron systems

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    48. Barysz, M; Sadlej, AJ
      Two-component methods of relativistic quantum chemistry: from the Douglas-Kroll approximation to the exact two-component formalism

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    49. Planelles, J; Peris, G
      Externally corrected linear coupled cluster approach (ecLCCSD): application to excited states

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    50. Kello, V; Sadlej, AJ
      The change of picture of the Hellmann-Feynman force operator in approximate relativistic methods

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    51. Jankowski, K; Meissner, L; Rubiniec, K
      Dependence of state-universal coupled-cluster energies on the model-space-defining orbitals for states of varying quasidegeneracy

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    52. Li, XZ
      Benchmark study of potential energies and vibrational levels using the reduced multireference coupled cluster method. The HF molecule

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    53. Spirko, V; Kraemer, WP
      Inversion splittings of SiH3-. An ab initio study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    54. Surjan, PR; Kallay, M
      On the convergence of the coupled-cluster sequence: the H-8 model

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    55. Kowalski, K; Piecuch, P
      Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    56. Medved, M; Urban, M; Kello, V; Diercksen, GHF
      Accuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O-2, CN, and NO

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    57. Thakkar, AJ; Das, AK
      Anisotropic polarizabilities and hyperpolarizabilities of second-period cations

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    58. Nooijen, M; Lotrich, V
      Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    59. Wilson, S
      On the use of many-body perturbation theory and quantumelectrodynamics in molecular electronic structure theory

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    60. Le Guennec, M; Evain, K; Illien, B
      Calculation of static mean polarisability and polarisability anisotropy. Statistical comparison with the results of gases and influence of the geometrical parameters

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    61. Sekusak, S; Frenking, G
      Stepwise hydrogenation of N-2 - a large-scale investigation of the performance and basis set convergence of DFT and conventional ab initio methods

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    62. Milburn, RK; Bohme, DK; Hopkinson, AC
      Thermochemical properties of molecules and cations of MgNnHm (n=1,2 and m=1-6): enthalpies of formation, proton affinities and ionization energies

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    63. Boo, BH; Liu, Z; Lee, SY
      Is HCCP linear, bent or cyclic? Structures and energies of its low-lying states

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    64. Kruger, SE; Richter, J
      Influence of quantum fluctuations on zero-temperature phase transitions between collinear and noncollinear states in frustrated spin systems - art. no. 024433

      PHYSICAL REVIEW B
    65. Engels, B; Hanrath, M; Lennartz, C
      Individually selecting multi-reference CI and its application to biradicalic cyclizations

      COMPUTERS & CHEMISTRY
    66. Albrecht, M; Igarashi, J
      Local-orbital based correlated ab initio band structure calculations in insulating solids

      JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
    67. Brinkmann, NR; Rienstra-Kiracofe, JC; Schaefer, HF
      Electron affinities of cyano-substituted ethylenes

      MOLECULAR PHYSICS
    68. Cremer, D
      Density functional theory: coverage of dynamic and non-dynamic electron correlation effects

      MOLECULAR PHYSICS
    69. Pachkov, M; Pino, T; Tulej, M; Maier, JP
      Electronic transition of C3H- in the vicinity of the lowest photodetachment threshold

      MOLECULAR PHYSICS
    70. Cremer, D; Kraka, E; He, Y
      Exact geometries from quantum chemical calculations

      JOURNAL OF MOLECULAR STRUCTURE
    71. Okabayashi, T; Yamazaki, E; Honda, T; Tanimoto, M
      Millimeter- and submillimeter-wave spectra of CuF and AgF in the X-1 Sigma+ electronic ground states

      JOURNAL OF MOLECULAR SPECTROSCOPY
    72. Botschwina, P; Puzzarini, C
      CCSD(T) spectroscopic constants and an accurate equilibrium structure for HC4F

      JOURNAL OF MOLECULAR SPECTROSCOPY
    73. Breidung, J; Thiel, W
      Equilibrium structure and spectroscopic constants of difluorovinylidene: An ab initio study

      JOURNAL OF MOLECULAR SPECTROSCOPY
    74. Saebo, S; Pulay, P
      A low-scaling method for second order Moller-Plesset calculations

      JOURNAL OF CHEMICAL PHYSICS
    75. Smith, DM; Baric, D; Maksic, ZB
      On the correlation energy features in planar heteroatomic molecular systems

      JOURNAL OF CHEMICAL PHYSICS
    76. Park, CY; Kim, Y; Kim, Y
      The multi-coefficient correlated quantum mechanical calculations for structures, energies, and harmonic frequencies of HF and H2O dimers

      JOURNAL OF CHEMICAL PHYSICS
    77. Klos, JA; Chalasinski, G; Szczsniak, MM; Werner, HJ
      Ab initio calculations of adiabatic and diabatic potential energy surfacesof Cl(P-2)center dot HCl((1)Sigma(+)) van der Waals complex

      JOURNAL OF CHEMICAL PHYSICS
    78. Landau, A; Eliav, E; Ishikawa, Y; Kaldor, U
      Benchmark calculations of electron affinities of the alkali atoms sodium to eka-francium (element 119)

      JOURNAL OF CHEMICAL PHYSICS
    79. Sinnokrot, MO; Sherrill, CD
      Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules

      JOURNAL OF CHEMICAL PHYSICS
    80. Pak, C; Wesolowski, SS; Rienstra-Kiracofe, JC; Yamaguchi, Y; Schaefer, HF
      What is the true electronic ground state of the disilaethynyl radical (SiSiH): B-2(1) or (2)A(1)?

      JOURNAL OF CHEMICAL PHYSICS
    81. Schafer-Bung, B; Engels, B; Taylor, TR; Neumark, DM; Botschwina, P; Peric, M
      Measurement and theoretical simulation of the HCCO- anion photoelectron spectrum

      JOURNAL OF CHEMICAL PHYSICS
    82. Ilias, M; Kello, V; Visscher, L; Schimmelpfennig, B
      Inclusion of mean-field spin-orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties

      JOURNAL OF CHEMICAL PHYSICS
    83. Ayala, PY; Kudin, KN; Scuseria, GE
      Atomic orbital Laplace-transformed second-order Moller-Plesset theory for periodic systems

      JOURNAL OF CHEMICAL PHYSICS
    84. Wilson, PJ; Bradley, TJ; Tozer, DJ
      Hybrid exchange-correlation functional determined from thermochemical dataand ab initio potentials

      JOURNAL OF CHEMICAL PHYSICS
    85. Eloranta, J; Apkarian, VA
      The triplet He-2(*) Rydberg states and their interaction potentials with ground state He atoms

      JOURNAL OF CHEMICAL PHYSICS
    86. Duan, CK; Reid, MF
      Non-Hermitian perturbative effective operators: Connectivity and derivation of diagrammatic representation

      JOURNAL OF CHEMICAL PHYSICS
    87. Mazziotti, DA
      Linear scaling and the 1,2-contracted Schrodinger equation

      JOURNAL OF CHEMICAL PHYSICS
    88. Hino, O; Tanimura, Y; Ten-no, S
      Biorthogonal approach for explicitly correlated calculations using the transcorrelated Hamiltonian

      JOURNAL OF CHEMICAL PHYSICS
    89. Maroulis, G; Xenides, D; Hohm, U; Loose, A
      Dipole, dipole-quadrupole, and dipole-octopole polarizability of adamantane, C10H16, from refractive index measurements, depolarized collision-induced light scattering, conventional ab initio and density functional theory calculations

      JOURNAL OF CHEMICAL PHYSICS
    90. Peterson, KA; Flowers, BA; Francisco, JS
      Accurate ab initio spectroscopic and thermodynamic properties of BBrx and HBBrx (x=0,+1,-1)

      JOURNAL OF CHEMICAL PHYSICS
    91. Bizzocchi, L; Esposti, CD
      Pyrolysis of sulfur tetrafluoride over boron: Excited-state rotational spectra and equilibrium structure of fluorothioborine (FBS)

      JOURNAL OF CHEMICAL PHYSICS
    92. Partridge, H; Stallcop, JR; Levin, E
      Potential energy curves and transport properties for the interaction of Hewith other ground-state atoms

      JOURNAL OF CHEMICAL PHYSICS
    93. Schwerdtfeger, P; Sohnel, T; Pernpointner, M; Laerdahl, JK; Wagner, FE
      Comparison of ab initio and density functional calculations of electric field gradients: The Fe-57 nuclear quadrupole moment from Mossbauer data

      JOURNAL OF CHEMICAL PHYSICS
    94. Tsuchiya, T; Abe, M; Nakajima, T; Hirao, K
      Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas-Krollapproximation

      JOURNAL OF CHEMICAL PHYSICS
    95. Stanton, JF; Sattelmeyer, KW; Gauss, J; Allan, M; Skalicky, T; Bally, T
      On the photoelectron spectrum of p-benzoquinone

      JOURNAL OF CHEMICAL PHYSICS
    96. Shu, J; Lin, JJ; Wang, CC; Lee, YT; Yang, XM; Nguyen, TL; Mebel, AM
      O(D-1) reaction with cyclopropane: Evidence of O atom insertion into the C-C bond

      JOURNAL OF CHEMICAL PHYSICS
    97. Braida, B; Lauvergnat, D; Hiberty, PC
      Symmetry-breaking and near-symmetry-breaking in three-electron-bonded radical cations

      JOURNAL OF CHEMICAL PHYSICS
    98. Komasa, J
      Exponentially correlated Gaussian functions in variational calculations. Momentum space properties of the ground state helium dimer

      JOURNAL OF CHEMICAL PHYSICS
    99. Landau, A; Eliav, E; Ishikawa, Y; Kaldor, U
      Electronic structure of eka-lead (element 114) compared with lead

      JOURNAL OF CHEMICAL PHYSICS
    100. Hoffman, GJ; Colletto, M
      An ab initio study of some noble gas monohalides

      JOURNAL OF CHEMICAL PHYSICS


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Documento generato il 17/01/21 alle ore 23:39:30