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La ricerca find articoli where soggetti phrase all words 'CORRELATION-ENERGY' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 988 riferimenti
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    1. Valderrama, E; Ugalde, JM
      Role of electron-electron coalescence density in density functional theory

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    2. Ruiz, LF; Hervieux, PA; Hanssen, J; Politis, MF; Martin, F
      Molecular view of charge exchange in ion-C-60 collisions

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    3. Russo, N; Toscano, M; Grand, A
      Lithium affinity for DNA and RNA nucleobases. The role of theoretical information in the elucidation of the mass spectrometry data

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Tsuzuki, S; Houjou, H; Nagawa, Y; Hiratani, K
      Effects of CH-O and CH-pi interactions on the conformational preference ofa crownophane core unit

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    5. Aubauer, C; Kaupp, M; Klapotke, TM; Noth, H; Piotrowski, H; Schnick, W; Senker, J; Suter, M
      Characterisation of the tetrahalophosphonium cations PBrnI4-n+ (0 <= n <= 4) by P-31 MAS NMR, IR and Raman spectroscopy and the crystal structures ofPI4+AlCl4-, PI4+AlBr4- and PI4+GaI4-

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    6. Joly, HA; Howard, JA; Arteca, GA
      EPR spectroscopic study of the reaction of ground-state aluminium atoms with acyclic alcohols in a rotating cryostat

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    7. Kalvoda, S; Paulus, B; Dolg, M; Stoll, H; Werner, HJ
      Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)(2-) (n=5-12) and B4H4

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    8. Varga, S; Bolton, K; Gronbeck, H; Snis, A; Rosen, A; Fricke, B
      Assessing the validity of theoretical results

      EUROPEAN PHYSICAL JOURNAL D
    9. Schatzschneider, U; Weyhermuller, T; Rentschler, E
      Metal complexes with nitronyl nitroxide substituted phenolate ligands providing new magnetic exchange interaction pathways - Synthesis, structures, magnetic dilution studies, and ab initio calculations

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    10. Kristyan, S; Ruzsinszky, A; Csonka, GI
      Accurate thermochemistry from corrected Hartree-Fock results: rapid estimation of nearly experimental quality total energy using the small 6-31G(d) basis set

      THEORETICAL CHEMISTRY ACCOUNTS
    11. Szabados, A; Assfeld, X; Surjan, PR
      Near-degeneracy corrections for second-order perturbation theory: comparison of two approaches

      THEORETICAL CHEMISTRY ACCOUNTS
    12. Tellez, CA; Hollauer, E; Mondragon, MA; Castano, VM
      Fourier transform infrared and Raman spectra, vibrational assignment and ab initio calculations of terephthalic acid and related compounds

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    13. Gomes, JRB; Gomes, JANF; Illas, F
      First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(111) surface

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    14. Kubelka, J; Keiderling, TA
      Ab initio calculation of amide carbonyl stretch vibrational frequencies insolution with modified basis sets. 1. N-methyl acetamide

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. 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
    16. Malkina, OL; Hricovini, M; Bizik, F; Malkin, VG
      Chemical shifts and spin-spin coupling constants in Me alpha-D-xylopyranoside: A DFT approach

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Gruning, M; Gritsenko, OV; van Gisbergen, SJA; Baerends, EJ
      The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+)

      JOURNAL OF PHYSICAL CHEMISTRY A
    18. Pascal, RA
      A concise set of "large", symmetric molecules for evaluation of modern computational methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    19. Priyakumar, UD; Sastry, GN
      First ab initio and density functional study on the structure, bowl-to-bowl inversion barrier, and vibrational spectra of the elusive C-3v-symmetric buckybowl: Sumanene, C21N12

      JOURNAL OF PHYSICAL CHEMISTRY A
    20. Chevreau, H; Moreira, IDR; Silvi, B; Illas, F
      Charge density analysis of triplet and broken symmetry states relevant to magnetic coupling in systems with localized spin moments

      JOURNAL OF PHYSICAL CHEMISTRY A
    21. Kraka, E; He, Y; Cremer, D
      Quantum chemical descriptions of FOOF: The unsolved problem of predicting its equilibrium geometry

      JOURNAL OF PHYSICAL CHEMISTRY A
    22. Fermann, JT; Auerbach, SM
      Modeling proton mobility in acidic zeolite clusters. 3. A sudden approximation via semiclassical rate theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    23. Full, J; Gonzalez, L; Daniel, C
      A CASSCF/CASPT2 and TD-DFT study of the low-lying excited states of eta(5)-CpMn(CO)(3)

      JOURNAL OF PHYSICAL CHEMISTRY A
    24. Bertsch, GF; Hagino, K
      Mean-field theory for global binding systematics

      PHYSICS OF ATOMIC NUCLEI
    25. Zhao, JJ
      Density-functional study of structures and electronic properties of Cd clusters - art. no. 043204

      PHYSICAL REVIEW A
    26. Puzder, A; Chou, MY; Hood, RQ
      Exchange and correlation in the Si atom: A quantum Monte Carlo study - art. no. 022501

      PHYSICAL REVIEW A
    27. Caratzoulas, S
      Gaussian resummation approximation of the reference spin-reduced second-order density matrix in the Colle-Salvetti model for electron correlation - art. no. 062506

      PHYSICAL REVIEW A
    28. Salvetti, O; Montagnani, R
      Approximate local-density functional, partially complying with exchange-correlation hole requirements - art. no. 052109

      PHYSICAL REVIEW A
    29. Qian, ZX; Sahni, V
      Sum rules and properties in time-dependent density-functional theory - art. no. 042508

      PHYSICAL REVIEW A
    30. Tao, JM; Gori-Giorgi, P; Perdew, JP; McWeeny, R
      Uniform electron gas from the Colle-Salvetti functional: Missing long-range correlations - art. no. 032513

      PHYSICAL REVIEW A
    31. Gomes, JRB; Illas, F
      The adsorption of methyl nitrite on the Au(111) surface

      CATALYSIS LETTERS
    32. Song, XY; Nie, Y; Bu, YX
      Novel bonding character of the cyclic AlS2 and GaS2 systems

      CHINESE JOURNAL OF CHEMISTRY
    33. Huang, HX; Zhao, ZH
      A novel method for fixed-node quantum Monte Carlo

      CHINESE JOURNAL OF CHEMISTRY
    34. Valderrama, E; Mercero, JM; Ugalde, JM
      The separation of the dynamical and non-dynamical electron correlation effects

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    35. Paizs, B; Suhai, S
      Theoretical study of the main fragmentation pathways for protonated glycylglycine

      RAPID COMMUNICATIONS IN MASS SPECTROMETRY
    36. Paizs, B; Suhai, S
      Combined quantum chemical and RRKM modeling of the main fragmentation pathways of protonated GGG. I. Cis-trans isomerization around protonated amide bonds

      RAPID COMMUNICATIONS IN MASS SPECTROMETRY
    37. Ananikov, VP
      Ab initio study of the mechanisms of intermolecular and intramolecular [4+2] cycloaddition reactions of conjugated enynes

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    38. Almehed, D; Frauendorf, S; Donau, F
      Pairing correlations in high-K bands - art. no. 044311

      PHYSICAL REVIEW C
    39. Tanaka, T; Nazmitdinov, RG; Iwasawa, K
      Nonaxial octupole deformations in light N = Z nuclei at high spins - art. no. 034309

      PHYSICAL REVIEW C
    40. Bu, YX; Xiahou, CK; Song, XY
      The structural character of AlS2 species in quartet state: prediction at density functional theory and the correlated-wave function levels

      CHEMICAL PHYSICS
    41. Wei, JC; Zhuo, SP; Ju, GZ
      Rapid estimation of the electronic correlation energies for van der Waals complexes

      CHEMICAL PHYSICS
    42. Bailey, WC
      Calculation of N-14 and Cl-35 quadrupole coupling constants on optimized molecular structures of pyrimidine, 2-X- and 5-X-pyrimidine, with X = F, Cl,Br, and CN

      CHEMICAL PHYSICS
    43. Alagona, G; Ghio, C; Lazzaroni, R; Settambolo, R
      Olefin insertion into the rhodium-hydrogen bond as the step determining the regioselectivity of rhodium-catalyzed hydroformylation of vinyl substrates: Comparison between theoretical and experimental results

      ORGANOMETALLICS
    44. Urtel, H; Bikzhanova, GA; Grotjahn, DB; Hofmann, P
      Reversible carbon-carbon double bond cleavage of a ketene ligand at a single iridium(I) center: A theoretical study

      ORGANOMETALLICS
    45. Smith, JD; Hanusa, TP
      Trends in the structures and energetics of the group 14 metallocenes (C5H5)(2)M (M = Si-Pb): A density functional theory study

      ORGANOMETALLICS
    46. Xie, YB; Ruan, TN
      Independent N-electron method and high accuracy calculations of the groundstate energy of the nonrelativistic light atoms (3 <= N-e <= 10)

      COMMUNICATIONS IN THEORETICAL PHYSICS
    47. Mo, Y; Li, LM
      Influence of the computation conditions on the results in density functional calculations

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    48. Perdew, JP; Kurth, S; Seidl, M
      Exploring the adiabatic connection between weak- and strong-interaction limits in density functional theory

      INTERNATIONAL JOURNAL OF MODERN PHYSICS B
    49. Kruger, T; Sax, AF
      Distorted silicon hydrides - A comparative study with various density functionals

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    50. Kristyan, S; Csonka, GI
      Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    51. Han, YK
      Density functional studies of AnF(6) (An = U, Np, and Pu) and UF6-nCln (n=1-6) using hybrid functionals: Geometries and vibrational frequencies

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    52. Ohashi, N; Yoshizawa, K; Endou, A; Takami, S; Kubo, M; Miyamoto, A
      Adsorption properties of SO2 on ultrafine precious metal particles studiedusing density functional calculation

      APPLIED SURFACE SCIENCE
    53. Clementi, E; Corongiu, G
      Study of the electronic structure of molecules. XXIII. Decomposition of correlation energy into atomic, covalent, ionic and van der Waals components

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    54. Dezso, G; Balint, I; Gyemant, I
      Application of two-electron reduced density matrices for determining correlation energy

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    55. 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
    56. Bailey, WC
      HF-DFT calculations of N-14 and Cl-35 quadrupole coupling constants on optimized molecular structures of pyridine and the monochloropyridines

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    57. Sakai, S
      Theoretical study on the reaction mechanisms of ethylene with Cp2Ti+R, Cp2Ti(Cl)R, and Cp2Ti(Cl : AlH2Cl)R (R = H and CH3)

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    58. Ashkenazy, Y; Averback, RS; Albe, K
      Nanocluster rotation on Pt surfaces: Twist boundaries - art. no. 205409

      PHYSICAL REVIEW B
    59. Wang, JL; Wang, GH; Zhao, JJ
      Structure and electronic properties of Ge-n (n=2-25) clusters from density-functional theory - art. no. 205411

      PHYSICAL REVIEW B
    60. Lewis, JP; Glaesemann, KR; Voth, GA; Fritsch, J; Demkov, AA; Ortega, J; Sankey, OF
      Further developments in the local-orbital density-functional-theory tight-binding method - art. no. 195103

      PHYSICAL REVIEW B
    61. Hult, E; Hyldgaard, P; Rossmeisl, J; Lundqvist, BI
      Density-functional calculation of van der Waals forces for free-electron-like surfaces - art. no. 195414

      PHYSICAL REVIEW B
    62. Marlid, B; Larsson, K; Carlsson, JO
      Nucleation of c-BN on hexagonal boron nitride - art. no. 184107

      PHYSICAL REVIEW B
    63. Gori-Giorgi, P; Perdew, JP
      Short-range correlation in the uniform electron gas: Extended Overhauser model - art. no. 155102

      PHYSICAL REVIEW B
    64. Sottile, F; Ballone, P
      Fixed-node diffusion Monte Carlo computations for closed-shell jellium spheres - art. no. 045105

      PHYSICAL REVIEW B
    65. Pask, JE; Singh, DJ; Mazin, II; Hellberg, CS; Kortus, J
      Structural, electronic, and magnetic properties of MnO - art. no. 024403

      PHYSICAL REVIEW B
    66. Pitarke, JM; Eguiluz, AG
      Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations - art. no. 045116

      PHYSICAL REVIEW B
    67. Costantini, S; Alippi, P; Colombo, L; Cleri, F
      Triple junctions and elastic stability of polycrystalline silicon - art. no. 045302

      PHYSICAL REVIEW B
    68. Vikic-Topic, D; Pejov, L
      On the choice of optimal methodology for calculation of C-13 and H-1 NMR isotropic chemical shifts in cagelike systems. Case studies of adamantane, 2-adamantanone, and 2,4-methano-2,4-dehydroadamantane

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    69. Lundqvist, BI; Bogicevic, A; Carling, K; Dudiy, SV; Gao, S; Hartford, J; Hyldgaard, P; Jacobson, N; Langreth, DC; Lorente, N; Ovesson, S; Razaznejad, B; Ruberto, C; Rydberg, H; Schroder, E; Simak, SI; Wahnstrom, G; Yourdshahyan, Y
      Density-functional bridge between surfaces and interfaces

      SURFACE SCIENCE
    70. Wang, JL; Ding, F; Shen, WF; Li, TX; Wang, GH; Zhao, JJ
      Thermal behavior of Cu-Co bimetallic clusters

      SOLID STATE COMMUNICATIONS
    71. Kolobov, AV; Oyanagi, H; Tanaka, K
      In situ X-ray absorption fine structure detection of reversible photoinduced anisotropy in amorphous selenium - art. no. 145502

      PHYSICAL REVIEW LETTERS
    72. Ullrich, CA; Kohn, W
      Kohn-Sham theory for ground-state ensembles - art. no. 093001

      PHYSICAL REVIEW LETTERS
    73. Kreibich, T; Gross, EKU
      Multicomponent density-functional theory for electrons and nuclei

      PHYSICAL REVIEW LETTERS
    74. Chen, CL; Fang, JS
      Synthetic aperture radar image recognition using constrained joint transform correlators

      OPTIK
    75. Cohen, AJ; Handy, NC
      Dynamic correlation

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

      MOLECULAR PHYSICS
    77. Sicilia, E; De Luca, G; Chiodo, S; Russo, N; Calaminici, P; Koster, AM; Jug, K
      Density functional theory calculations of nuclear quadrupole coupling constants with calibrated N-14 quadrupole moments

      MOLECULAR PHYSICS
    78. Calhorda, MJ; Veiros, LF
      Bis(indenyl) complexes of Fe, Co, and Ni: electronic structure and preferences

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    79. Tobisch, S; Nowak, T; Bogel, H
      Nature of the metal-ligand bond in trivalent neodymium complexes with neutral pi-donor ligands. A theoretical study

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    80. Avalos, M; Babiano, R; Barneto, JL; Bravo, JL; Cintas, P; Jimenez, JL; Palacios, JC
      Can we predict the conformational preference of amides?

      JOURNAL OF ORGANIC CHEMISTRY
    81. Stepanic, V; Baranovic, G; Smrecki, V
      Structure and vibrational spectra of conjugated acids of trans- and cis-azobenzene

      JOURNAL OF MOLECULAR STRUCTURE
    82. Bailey, WC
      Calculation of N-14 and S-33 quadrupole coupling constants on optimized molecular structures of thiazole

      JOURNAL OF MOLECULAR SPECTROSCOPY
    83. Valderrama, E; Fradera, X; Ugalde, JM
      Electron-electron counterbalance density for molecules: Exchange and correlation effects

      JOURNAL OF CHEMICAL PHYSICS
    84. Kowal, M; Gora, RW; Roszak, S; Leszczynski, J
      I-H2O and its neutral precursors: Similarities and differences

      JOURNAL OF CHEMICAL PHYSICS
    85. Savin, A; Colonna, F; Allavena, M
      Analysis of the linear response function along the adiabatic connection from the Kohn-Sham to the correlated system

      JOURNAL OF CHEMICAL PHYSICS
    86. Mayer, M; Kruger, S; Rosch, N
      A two-component variant of the Douglas-Kroll relativistic linear combination of Gaussian-type orbitals density-functional method: Spin-orbit effects in atoms and diatomics

      JOURNAL OF CHEMICAL PHYSICS
    87. Ayers, PW; Levy, M
      Sum rules for exchange and correlation potentials

      JOURNAL OF CHEMICAL PHYSICS
    88. Li, ZC; Jayatilaka, D; Figgis, BN; Chandler, GS
      A theoretical study of the polarized neutron scattering from Cs3CoCl5

      JOURNAL OF CHEMICAL PHYSICS
    89. Ivanov, S; Bartlett, RJ
      An exact second-order expression for the density functional theory correlation potential for molecules

      JOURNAL OF CHEMICAL PHYSICS
    90. Chermette, H; Ciofini, I; Mariotti, F; Daul, C
      Correct dissociation behavior of radical ions such as H-2(+) in density functional calculations

      JOURNAL OF CHEMICAL PHYSICS
    91. Stueber, D; Guenneau, FN; Grant, DM
      The calculation of C-13 chemical shielding tensors in ionic compounds utilizing point charge arrays obtained from Ewald lattice sums

      JOURNAL OF CHEMICAL PHYSICS
    92. Ding, CG; Yang, JL; Han, RS; Wang, KL
      Relationship between the geometries, electronic structures, and dopant atom of C35B and C35N

      JOURNAL OF CHEMICAL PHYSICS
    93. Martinez, A; Calaminici, P; Koster, AM; Salahub, DR
      Bonding in Nb3O, Nb3S and Nb3Se: A topological analysis of the electrostatic potential

      JOURNAL OF CHEMICAL PHYSICS
    94. Martinez, FL; San Andres, E; del Prado, A; Martil, I; Bravo, D; Lopez, FJ
      Temperature effects on the electrical properties and structure of interfacial and bulk defects in Al/SiNx : H/Si devices

      JOURNAL OF APPLIED PHYSICS
    95. Yang, TR; Kim, MR
      Screening and strain effects on the ground-state energy of a quasi-two-dimensional quantum well system

      JOURNAL OF APPLIED PHYSICS
    96. Nesbet, RK
      Can an independent-electron model be exact for an N-electron system?

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    97. Balint, I; Dezso, G; Gyemant, I
      A novel approach for calculating correlation energy based on the two-electron density matrix formalism

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    98. Chen, PC; Chen, SC
      Theoretical study of the internal rotational barriers in nitrobenzene, 2-nitrotoluene, 2-nitrophenol, and 2-nitroaniline

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    99. Andrae, D; Brodbeck, R; Hinze, J
      Examination of several density functionals in numerical Kohn-Sham calculations for atoms

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    100. Saunders, WH
      Heavy atom isotope effects in elimination reactions. An ab initio study

      CROATICA CHEMICA ACTA


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Documento generato il 25/05/20 alle ore 20:18:15