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La ricerca find articoli where soggetti phrase all words 'BODY PERTURBATION-THEORY' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 408 riferimenti
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    1. 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
    2. Szabados, A; Assfeld, X; Surjan, PR
      Near-degeneracy corrections for second-order perturbation theory: comparison of two approaches

      THEORETICAL CHEMISTRY ACCOUNTS
    3. 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
    4. Del Bene, JE; Perera, SA; Bartlett, RJ
      What parameters determine N-N and O-O coupling constants ((2h)Jx-x) acrossX-H+-X hydrogen bonds?

      JOURNAL OF PHYSICAL CHEMISTRY A
    5. Toh, JSS; Jordan, MJT; Husowitz, BC; Del Bene, JE
      Can proton-shared or ion-pair N-H-N hydrogen bonds be produced in uncharged complexes? A systematic ab initio study of the structures and selected NMR and IR properties of complexes with N-H-N hydrogen bonds

      JOURNAL OF PHYSICAL CHEMISTRY A
    6. Goebel, JR; Ault, BS; Del Bene, JE
      Matrix isolation and ab initio study of 1 : 1 hydrogen-bonded complexes ofH2O2 with NH3 and N(CH3)(3)

      JOURNAL OF PHYSICAL CHEMISTRY A
    7. Chapman, K; Crittenden, D; Bevitt, J; Jordan, MJT; Del Bene, JE
      Relating environmental effects and structures, IR, and NMR properties of hydrogen-bonded complexes: ClH : pyridine

      JOURNAL OF PHYSICAL CHEMISTRY A
    8. Bevitt, J; Chapman, K; Crittenden, D; Jordan, MJT; Del Bene, JE
      An ab initio study of anharmonicity and field effects in hydrogen-bonded complexes of the deuterated analogues of HCl and HBr with NH3 and N(CH3)(3)

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Safronova, MS; Johnson, WR
      Third-order isotope-shift constants for alkali-metal atoms and ions - art.no. 052501

      PHYSICAL REVIEW A
    10. Del Bene, JE; Perera, SA; Bartlett, RJ
      N-15,N-15 spin-spin coupling constants across N-H-N and N-H+-N hydrogen bonds: can coupling constants provide reliable estimates of N-N distances in biomolecules?

      MAGNETIC RESONANCE IN CHEMISTRY
    11. Del Bene, JE; Jordan, MJT
      What a difference a decade makes: progress in ab initio studies of the hydrogen bond

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    12. Dykstra, CE
      Intermolecular electrical response

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    13. Ishikawa, Y; Vilkas, MJ
      Relativistic quantum mechanics of many-electron systems

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    14. 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
    15. Thakkar, AJ; Das, AK
      Anisotropic polarizabilities and hyperpolarizabilities of second-period cations

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

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    17. Guenzburger, D; Ellis, DE; Gomez, JA
      Relativistic one-electron approach to the effect of pressure on the magnetism of EuCo2P2 - art. no. 214418

      PHYSICAL REVIEW B
    18. Wilson, S; Moncrieff, D
      On 'infinite basis set limits' in molecular electronic structure calculations

      COMPUTERS & CHEMISTRY
    19. Kobus, J; Moncrieff, D; Wilson, S
      Visualization of deficiencies in approximate molecular wave functions: thelocal orbital energy function for the matrix Hartree-Fock model

      MOLECULAR PHYSICS
    20. Becker, TM; Bauer, JAK; Del Bene, JE; Orchin, M
      A novel dimanganese complex linked by an unusually strong hydrogen bond. X-ray structure of the hydrogen-bonded complex and ab initio calculations

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    21. Noga, J; Valiron, P; Klopper, W
      The accuracy of atomization energies from explicitly correlated coupled-cluster calculations

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

      JOURNAL OF CHEMICAL PHYSICS
    23. 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
    24. Meissner, L; Bartlett, RJ
      A new approach to the problem of noniterative corrections within the coupled-cluster framework

      JOURNAL OF CHEMICAL PHYSICS
    25. Shamasundar, KR; Pal, S
      Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory

      JOURNAL OF CHEMICAL PHYSICS
    26. Tobita, M; Hirata, S; Bartlett, RJ
      A crystalline orbital study of polydiacetylenes

      JOURNAL OF CHEMICAL PHYSICS
    27. Schutz, M; Werner, HJ
      Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)

      JOURNAL OF CHEMICAL PHYSICS
    28. Kucharski, SA; Kolaski, M; Bartlett, RJ
      Toward the limits of predictive electronic structure theory: Connected quadruple excitations for large basis set calculations

      JOURNAL OF CHEMICAL PHYSICS
    29. Cohen, RD; Sherrill, CD
      The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules

      JOURNAL OF CHEMICAL PHYSICS
    30. Poulsen, TD; Mikkelsen, KV; Fripiat, JG; Jacquemin, D; Champagne, B
      MP2 correlation effects upon the electronic and vibrational properties of polyyne

      JOURNAL OF CHEMICAL PHYSICS
    31. Jordan, MJT; Toh, JSS; Del Bene, JE
      Vibrational averaging of NMR properties for an N-H-N hydrogen bond

      CHEMICAL PHYSICS LETTERS
    32. Gauss, J; Stanton, JF
      Analytic first and second derivatives for the CCSDT-n (n=1-3) models: a first step towards the efficient calculation of CCSDT properties

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    33. He, Y; Cremer, D
      Analysis of fourth-order Moller-Plesset limit energies: the importance of three-electron correlation effects

      THEORETICAL CHEMISTRY ACCOUNTS
    34. Reinhardt, P
      Dressed coupled-electron-pair-approximation methods for periodic systems

      THEORETICAL CHEMISTRY ACCOUNTS
    35. Homeier, HHH; Neef, MD
      Performance of the effective-characteristic-polynomial pi 2 method for diatomic molecules: Basis-set dependencies and vibrational levels

      INTERNET JOURNAL OF CHEMISTRY
    36. Rienstra-Kiracofe, JC; Allen, WD; Schaefer, HF
      The C2H5+O-2 reaction mechanism: High-level ab initio characterizations

      JOURNAL OF PHYSICAL CHEMISTRY A
    37. Del Bene, JE; Perera, SA; Bartlett, RJ; Alkorta, I; Elguero, J
      (4h)J(P-31-P-31) coupling constants through N-H+-N hydrogen bonds: A comparsion of computed ab initio and experimental data

      JOURNAL OF PHYSICAL CHEMISTRY A
    38. Pappova, A; Cernusak, I; Urban, M; Liebman, JF
      MBPT and DFT study of hydrogen cyanide borane(1) oligomers and dehydrogenated analogues

      JOURNAL OF PHYSICAL CHEMISTRY A
    39. He, Z; Martin, CH; Birge, R; Freed, KF
      Theoretical studies on excited states of a phenolate anion in the environment of photoactive yellow protein

      JOURNAL OF PHYSICAL CHEMISTRY A
    40. Crawford, TD; Schaefer, HF
      An introduction to coupled cluster theory for computational chemists

      REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 14
    41. Dzuba, VA; Flambaum, VV; Harabati, C
      Calculation of positron binding to silver and gold atoms - art. no. 042504

      PHYSICAL REVIEW A
    42. Meissner, L; Malinowski, P
      Intermediate Hamiltonian formulation of the valence-universal coupled-cluster method for atoms - art. no. 062510

      PHYSICAL REVIEW A
    43. Kowalski, K; Piecuch, P
      Complete set of solutions of multireference coupled-cluster equations: Thestate-universal formalism - art. no. 052506

      PHYSICAL REVIEW A
    44. Hohm, U; Loose, A; Maroulis, G; Xenides, D
      Combined experimental and theoretical treatment of the dipole polarizability of P-4 clusters - art. no. 053202

      PHYSICAL REVIEW A
    45. Chaudhuri, RK; Panda, PK; Merlitz, H; Das, BP; Mahapatra, US; Mukherjee, D
      Ionization potentials of beryllium-like ions from the relativistic coupled-cluster-based linear response theory

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    46. Chattopadhyay, S; Mahapatra, US; Mukherjee, D
      A linear response theory for excited state energies for systems with a strongly correlated ground state

      INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
    47. Zheng, NW; Zhou, T; Yang, RY; Wang, T; Ma, DX
      Analysis of the bound odd-parity spectrum of krypton by weakest bound electron potential model theory

      CHEMICAL PHYSICS
    48. Bernholdt, DE
      Scalability of correlated electronic structure calculations on parallel computers: A case study of the RI-MP2 method

      PARALLEL COMPUTING
    49. Kudin, KN; Scuseria, GE
      Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method

      PHYSICAL REVIEW B
    50. Maroulis, G; Makris, C; Xenides, D; Karamanis, P
      Electric dipole and quadrupole moment and dipole polarizability of CS, SiOand SiS

      MOLECULAR PHYSICS
    51. He, Y; Grafenstein, J; Kraka, E; Cremer, D
      What correlation effects are covered by density functional theory?

      MOLECULAR PHYSICS
    52. Martensson-Pendrill, AM
      Charge radii in francium isotopes

      MOLECULAR PHYSICS
    53. Szczepaniak, K; Chabrier, P; Person, WB; Del Bene, JE
      Experimental infrared spectra of matrix isolated complexes of HCl with 4-substituted pyridines. Evaluation of anharmonicity and matrix effects using data from ab initio calculations

      JOURNAL OF MOLECULAR STRUCTURE
    54. Abreu, EP; Castro, MA; Costa, MF; Canuto, S
      Calculated infrared, Raman, and Rayleigh properties of the CO2 molecule

      JOURNAL OF MOLECULAR SPECTROSCOPY
    55. Meissner, H; Paldus, J
      Direct iterative solution of the generalized Bloch equation. III. Application to H-2-cluster models

      JOURNAL OF CHEMICAL PHYSICS
    56. Maroulis, G
      Static hyperpolarizability of the water dimer and the interaction hyperpolarizability of two water molecules

      JOURNAL OF CHEMICAL PHYSICS
    57. Landau, A; Eliav, E; Ishikawa, Y; Kaldor, U
      Intermediate Hamiltonian Fock-space coupled-cluster method: Excitation energies of barium and radium

      JOURNAL OF CHEMICAL PHYSICS
    58. Kowalski, K; Piecuch, P
      The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach

      JOURNAL OF CHEMICAL PHYSICS
    59. Ivanov, VV; Adamowicz, L
      New scheme for solving the amplitude equations in the state-specific coupled cluster theory with complete active space reference for ground and excited states

      JOURNAL OF CHEMICAL PHYSICS
    60. Kowalski, K; Piecuch, P
      Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N-2 triple bond

      JOURNAL OF CHEMICAL PHYSICS
    61. Kowalski, K; Piecuch, P
      The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches

      JOURNAL OF CHEMICAL PHYSICS
    62. Adamowicz, L; Malrieu, JP; Ivanov, VV
      New approach to the state-specific multireference coupled-cluster formalism

      JOURNAL OF CHEMICAL PHYSICS
    63. Lim, SL; Tan, KL; Kang, ET; Chin, WS
      A comparative ab initio and DFT study of neutral aniline oligomers

      JOURNAL OF CHEMICAL PHYSICS
    64. Olsen, J; Jorgensen, P; Helgaker, T; Christiansen, O
      Divergence in Moller-Plesset theory: A simple explanation based on a two-state model

      JOURNAL OF CHEMICAL PHYSICS
    65. Ivanov, VV; Adamowicz, L
      CASCCD: Coupled-cluster method with double excitations and the CAS reference

      JOURNAL OF CHEMICAL PHYSICS
    66. Chaudhuri, RK; Majumder, S; Freed, KF
      Determination of conformational energy differences of propynlidyne isomersusing the effective valence shell Hamiltonian method

      JOURNAL OF CHEMICAL PHYSICS
    67. Chattopadhyay, S; Mahapatra, US; Mukherjee, D
      Development of a linear response theory based on a state-specific multireference coupled cluster formalism

      JOURNAL OF CHEMICAL PHYSICS
    68. King, RA; Allen, WD; Schaefer, HF
      On apparent quantized transition-state thresholds in the photofragmentation of acetaldehyde

      JOURNAL OF CHEMICAL PHYSICS
    69. Kowalski, K; Piecuch, P
      Complete set of solutions of the generalized Bloch equation

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    70. Jacquemin, D; Champagne, B
      Optimizing the geometry of stereoregular polymers. III. Polyyne and the basis set quasi-linear dependence

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    71. Forner, W
      Spectra of charged solitons and temperature dependence of the mobility of neutral solitons in trans-polyacetylene

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    72. Li, SH; Ma, J; Jiang, YS
      Pair-correlated configuration interaction method and its approximate version for solving the electron correlation problem in molecules

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    73. Van Voorhis, T; Head-Gordon, M
      The quadratic coupled cluster doubles model

      CHEMICAL PHYSICS LETTERS
    74. Hirata, S; Bartlett, RJ
      High-order coupled-cluster calculations through connected octuple excitations

      CHEMICAL PHYSICS LETTERS
    75. Vilkas, MJ; Ishikawa, Y; Hirao, K
      Ionization energies and fine structure splittings of highly correlated systems: Zn, zinc-like ions and copper-like ions

      CHEMICAL PHYSICS LETTERS
    76. Musial, M; Kucharski, SA; Bartlett, RJ
      T-5 operator in coupled cluster calculations

      CHEMICAL PHYSICS LETTERS
    77. Jordan, MJT; Del Bene, JE
      Unraveling environmental effects on hydrogen-bonded complexes: Matrix effects on the structures and proton-stretching frequencies of hydrogen-halide complexes with ammonia and trimethylamine

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    78. Hopper, H; Lococo, M; Dolgounitcheva, O; Zakrzewski, VG; Ortiz, JV
      Double-Rydberg anions: Predictions on NH(3)AH(n)(-) and OH(2)AH(n)(-) structures

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    79. Del Bene, JE; Bartlett, RJ
      N-N spin-spin coupling constants [(2h)J(N-15-N-15)] across N-H center dot center dot center dot N hydrogen bonds in neutral complexes: To what extentdoes the bonding at the nitrogens influence (2h)J(N-N)?

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    80. Del Bene, JE; Jordan, MJT
      Vibrational spectroscopic and NMR properties of hydrogen-bonded complexes:Do they tell us the same thing?

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    81. Del Bene, JE; Perera, SA; Bartlett, RJ
      Predicted NMR coupling constants across hydrogen bonds: A fingerprint for specifying hydrogen bond type?

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    82. Del Bene, JE; Perera, SA; Bartlett, RJ
      Hydrogen bond types, binding energies, and H-1 NMR chemical shifts

      JOURNAL OF PHYSICAL CHEMISTRY A
    83. Maroulis, G; Makris, C; Hohm, U; Wachsmuth, U
      Determination of the complete polarizability tensor of 1,3-butadiene by combination of refractive index and light scattering measurements and accurate quantum chemical ab initio calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    84. Dzuba, VA; Flambaum, VV; Gribakin, GF; Harabati, C
      Calculation of the positron bound state with the copper atom

      PHYSICAL REVIEW A
    85. Chaudhuri, RK; Panda, PK; Das, BP
      Hybrid approach to relativistic Gaussian basis functions: Theory and applications

      PHYSICAL REVIEW A
    86. Moncrieff, D; Wilson, S
      Systematic construction of basis subsets of higher angular momentum functions in electron correlation energy calculations

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    87. Costa, MF; Fonseca, TL; Amaral, OAV; Castro, MA
      Calculations of the polarizability and hyperpolarizability of the NaH molecule including vibrational corrections

      PHYSICS LETTERS A
    88. Ladik, JJ
      Polymers as solids: a quantum mechanical treatment

      PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
    89. Sun, JQ; Bartlett, RJ
      Modern correlation theories for extended, periodic systems

      CORRELATION AND LOCALIZATION
    90. Czuchaj, E; Stoll, H
      Calculation of ground- and excited-state potential energy curves for the Cd-rare gas complexes

      CHEMICAL PHYSICS
    91. Antoniotti, P; Tonachini, G
      Mechanism of the germyl Wright-West anionic migration. Ab initio theoretical study of counterion effects and comparison with the analogous silyl and methyl (Wittig) rearrangements

      ORGANOMETALLICS
    92. Salazar, MC; Paz, JL; Hernandez, AJ
      Ab initio basis set study of the CO center dot center dot center dot He van der Waals interaction

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    93. Serrano, A; Canuto, S; Castro, MA
      Calculated Raman and Rayleigh properties of the CaC molecule

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    94. Perpete, EA; Champagne, B
      Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    95. Champagne, B; Mosley, DH; Fripiat, JG; Andre, JM
      Towards the calculations of polarizabilities of stereoregular polymers

      ADVANCES IN QUANTUM CHEMISTRY, VOL 35
    96. Piecuch, P; Bartlett, RJ
      EOMXCC: A new coupled-cluster method for electronic excited states

      ADVANCES IN QUANTUM CHEMISTRY, VOL 34
    97. Paldus, J; Li, XZ
      Critical assessment of coupled cluster method in quantum chemistry

      ADVANCES IN CHEMICAL PHYSICS
    98. Kozlov, MG; Porsev, SG
      Effective Hamiltonian for valence electrons of an atom

      OPTICS AND SPECTROSCOPY
    99. Carra, C; Fiussello, F; Tonachini, G
      Nature of methyl and silyl mesolytic dissociations in substituted cyclopropenyl radical cations and anions. A CAS-MCSCF and CCSD(T) theoretical study

      JOURNAL OF ORGANIC CHEMISTRY
    100. Ajitha, D; Pal, S
      Z-vector formalism for the Fock space multireference coupled cluster method: Elimination of the response of the highest valence sector amplitudes

      JOURNAL OF CHEMICAL PHYSICS


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Documento generato il 16/01/21 alle ore 04:04:50