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    1. Bureau, C; Doneux, C; Charlier, J; Anthoine, JL; Chong, DP
      Ring hydrolysis in the electro-oxidation of pyrrolidone analogues

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    2. Stixrude, L
      First principles theory of mantle and core phases

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    3. Dohmen, R; Pichlmeier, J; Petersen, M; Wagner, F; Scheffler, M
      Parallel FP-LAPW for distributed-memory machines

      COMPUTING IN SCIENCE & ENGINEERING
    4. Hernandez, NC; Sanz, JF
      Molecular dynamics simulations of Pd deposition on the alpha-Al2O3 (0001) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    5. de Leeuw, NH
      Density functional theory calculations of hydrogen-containing defects in forsterite, periclase, and alpha-quartz

      JOURNAL OF PHYSICAL CHEMISTRY B
    6. Ge, Q; Desai, S; Neurock, M; Kourtakis, K
      CO adsorption on Pt-Ru surface alloys and on the surface of Pt-Ru bulk alloy

      JOURNAL OF PHYSICAL CHEMISTRY B
    7. Watson, GW; Wells, RPK; Willock, DJ; Hutchings, GJ
      A comparison of the adsorption and diffusion of hydrogen on the {111} surfaces of Ni, Pd, and Pt from density functional theory calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    8. Steckel, JA; Phung, T; Jordan, KD; Nachtigall, P
      Concerted use of slab and cluster models in an ab initio study of hydrogendesorption from the Si(100) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    9. 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
    10. Sokalski, WA; Kedzierski, P; Grembecka, J
      Ab initio study of the physical nature of interactions between enzyme active site fragments in vacuo

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    11. Beckers, H; Burger, H; Paplewski, P; Bogey, M; Demaison, J; Drean, P; Walters, A; Breidung, J; Thiel, W
      Millimeter-wave spectroscopy, high resolution infrared spectrum, ab initiocalculations, and molecular geometry of FPO

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    12. Elliott, SD; Bates, SP
      Energetically accessible reconstructions along interstitial rows on the rutile (110) surface

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    13. Fleischer, H
      Molecular "floppyness" and the Lewis acidity of silanes: A density functional theory study

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    14. 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
    15. Benassi, R
      A proposed modification of CBS-4M model chemistry for application to molecules of increasing molecular size

      THEORETICAL CHEMISTRY ACCOUNTS
    16. Masamura, M
      The effect of basis set superposition error on the convergence of interaction energies

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

      THEORETICAL CHEMISTRY ACCOUNTS
    18. Halls, MD; Velkovski, J; Schlegel, HB
      Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP,B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set

      THEORETICAL CHEMISTRY ACCOUNTS
    19. 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
    20. Faegri, K
      Relativistic Gaussian basis sets for the elements K-Uuo

      THEORETICAL CHEMISTRY ACCOUNTS
    21. Morgon, NH; Riveros, JM
      Electron affinity of XnGe(OMe)(3-n) radicals (X = H, F; n=0-2) and the Ge-H bond dissociation energy

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    22. Benco, L; Demuth, T; Hafner, J; Hutschka, F
      Ab initio molecular dynamics simulation of hydration and ion-exchange processes in low Al-zeolites

      MICROPOROUS AND MESOPOROUS MATERIALS
    23. Martin, JML
      A fully ab initio potential curve of near-spectroscopic quality for OH- ion: importance of connected quadruple excitations and scalar relativistic effects

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    24. Senosiain, JP; Han, JH; Musgrave, CB; Golden, DM
      Use of quantum methods for a consistent approach to combustion modelling: Hydrocarbon bond dissociation energies

      FARADAY DISCUSSIONS
    25. Wolverton, C
      Crystal structure and stability of complex precipitate phases in Al-Cu-Mg-(Si) and Al-Zn-Mg alloys

      ACTA MATERIALIA
    26. Frapper, G
      Polysulfite, a hypothetical allotrope of sulfur dioxide? A molecular and periodic quantum investigation of covalent oligomeric and one-dimensional XO2-based compounds (X = S, Se)

      NEW JOURNAL OF CHEMISTRY
    27. Lamsabhi, AM; Bouab, W; Esseffar, M; Alcami, M; Yanez, M; Abboud, JLM
      Basicity of some carbonyl compounds towards iodine monochloride: experimental and theoretical study

      NEW JOURNAL OF CHEMISTRY
    28. Allard, P; Hard, T
      A complete hermitian operator basis set for any spin quantum number

      JOURNAL OF MAGNETIC RESONANCE
    29. 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
    30. Zhou, MF; Zhang, LN; Shao, LM; Wang, WN; Fan, KN; Qin, QZ
      Formation and characterization of the (eta(2)-H-2)CrO2, (eta(2)-H-2)(2)CrO2 and HCrO(OH) molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    31. Pokon, EK; Liptak, MD; Feldgus, S; Shields, GC
      Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data

      JOURNAL OF PHYSICAL CHEMISTRY A
    32. Petrie, S
      An improved theoretical sodium cation affinity scale?

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. Sumathi, R; Carstensen, HH; Green, WH
      Reaction rate prediction via group additivity, part 2: H-abstraction from alkenes, alkynes, alcohols, aldehydes, and acids by H atoms

      JOURNAL OF PHYSICAL CHEMISTRY A
    34. Wetmore, SD; Schofield, R; Smith, DM; Radom, L
      A theoretical investigation of the effects of electronegative substitutionon the strength of C-H center dot center dot center dot N hydrogen bonds

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. Cedeno, DL; Weitz, E; Berces, A
      Bonding interactions in olefin (C2X4, X = H, F, Cl, Br, I, CN) iron tetracarbonyl complexes: Role of the deformation energy in bonding and reactivity

      JOURNAL OF PHYSICAL CHEMISTRY A
    36. Zeizinger, N; Burda, JV; Sponer, J; Kapsa, V; Leszczynski, J
      A systematic ab initio study of the hydration of selected palladium square-planar complexes. A comparison with platinum analogues

      JOURNAL OF PHYSICAL CHEMISTRY A
    37. Kaczorowska, M; Roszak, S; Leszczynski, J
      Are the properties of shells ligand dependent? An ab initio study of mixedH-3+Ar-n(H-2)(m) (n+m=6) cations

      JOURNAL OF PHYSICAL CHEMISTRY A
    38. Van Speybroeck, V; Borremans, Y; Van Neck, D; Waroquier, M; Wauters, S; Saeys, M; Marin, GB
      Ab initio study of radical reactions: Cyclization pathways for the butylbenzene radical (II)

      JOURNAL OF PHYSICAL CHEMISTRY A
    39. 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
    40. Aplincourt, P; Bureau, C; Anthoine, JL; Chong, DP
      Accurate density functional calculations of core electron binding energieson hydrogen-bonded systems

      JOURNAL OF PHYSICAL CHEMISTRY A
    41. Deyerl, HJ; Alconcel, LS; Continetti, RE
      Photodetachment imaging studies of the electron affinity of CF3

      JOURNAL OF PHYSICAL CHEMISTRY A
    42. Sumathi, R; Carstensen, HH; Green, WH
      Reaction rate prediction via group additivity Part 1: H abstraction from alkanes by H and CH3

      JOURNAL OF PHYSICAL CHEMISTRY A
    43. Zhou, MF; Zhang, LN; Qin, QZ
      Chromium oxide complexes with dinitrogen. Formation and characterization of the (NN)(x)CrO and (NN)(x)CrO2 (x=1,2)

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. Jung, DW; Bozzelli, JW
      Structure, torsional potentials, and thermodynamic properties Delta H degrees(f298), S degrees(298), and C-p(T) of chloro-dimethyl ethers: CH2ClOCH3,CHCl2OCH3, and CCl3OCH3. Density functional and ab initio calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    45. Sorescu, DC; Boatz, JA; Thompson, DL
      Classical and quantum-mechanical studies of crystalline FOX-7 (1,1-diamino-2,2-dinitroethylene)

      JOURNAL OF PHYSICAL CHEMISTRY A
    46. Fast, PL; Schultz, NE; Truhlar, DG
      Multi-coefficient correlation method: Comparison of specific-range reaction parameters to general parameters for CnHxOy compounds

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. Kirschner, KN; Woods, RJ
      Quantum mechanical study of the nonbonded forces in water-methanol complexes

      JOURNAL OF PHYSICAL CHEMISTRY A
    48. Moreno, M; Douhal, A; Lluch, JM; Castano, O; Frutos, LM
      Ab initio based exploration of the potential energy surface for the doubleproton transfer in the first excited singlet electronic state of the 7-azaindole dimer

      JOURNAL OF PHYSICAL CHEMISTRY A
    49. Lynch, BJ; Truhlar, DG
      How well can hybrid density functional methods predict transition state geometries and barrier heights?

      JOURNAL OF PHYSICAL CHEMISTRY A
    50. 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
    51. Exner, K; Schleyer, PV
      Theoretical bond energies: A critical evaluation

      JOURNAL OF PHYSICAL CHEMISTRY A
    52. Bagnier, S; Blottiau, P; Clerouin, J
      Local-spin-density-approximation molecular-dynamics simulations of dense deuterium - art. no. 015301

      PHYSICAL REVIEW E
    53. Carpy, AJM; Marchand-Geneste, N; Ouhabi, J
      An ab initio investigation of 2-amino-2-imidazoline: A key moiety in chemical and biochemical processes

      SAR AND QSAR IN ENVIRONMENTAL RESEARCH
    54. Fang, CM; Orhan, E; de Wijs, GA; Hintzen, HT; de Groot, RA; Marchand, R; Saillard, JY; de With, G
      The electronic structure of tantalum (oxy)nitrides TaON and Ta3N5

      JOURNAL OF MATERIALS CHEMISTRY
    55. Kunc, K; Loa, I; Syassen, K; Kremer, RK; Ahn, K
      MgB2 under pressure: phonon calculations, Raman spectroscopy, and optical reflectance

      JOURNAL OF PHYSICS-CONDENSED MATTER
    56. Bechstedt, F; Fissel, A; Furthmuller, J; Grossner, U; Zywietz, A
      Native defects and complexes in SiC

      JOURNAL OF PHYSICS-CONDENSED MATTER
    57. Chang, CM; Wei, CM; Hafner, J
      Self-diffusion of adatoms on Ni(100) surfaces

      JOURNAL OF PHYSICS-CONDENSED MATTER
    58. Maroulis, G
      Static electric polarizability and hyperpolarizability of BCl(X-1 Sigma(+))

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    59. Alippi, P; Colombo, L; Ruggerone, P
      Energetics and diffusivity of atomic boron in silicon by density-functional-based tight-binding simulations

      COMPUTATIONAL MATERIALS SCIENCE
    60. Mattesini, M; Matar, SF
      First-principles characterisation of new ternary heterodiamond BC2N phases

      COMPUTATIONAL MATERIALS SCIENCE
    61. Lazewski, J; Parlinski, K
      Dynamical properties of pnictide ZnSnP2 from ab initio calculations

      JOURNAL OF ALLOYS AND COMPOUNDS
    62. Colinet, C; Pasturel, A
      Phase stability and electronic structure in ZrAl3 compound

      JOURNAL OF ALLOYS AND COMPOUNDS
    63. Kress, JD; Mazevet, S; Collins, LA
      Simulations of molecular fluids under extreme conditions

      CONTRIBUTIONS TO PLASMA PHYSICS
    64. Yu, ZH; Peng, XQ; Guo, YS; Xuan, ZQ
      A procedure for constructing a highly localized and symmetrical bond orbital basis set

      ACTA CHIMICA SINICA
    65. Politzer, P; Murray, JS
      Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials

      FLUID PHASE EQUILIBRIA
    66. Dixon, DA; Matsuzawa, NN; Ishitani, A; Uda, T
      Time-dependent density functional theory calculations of photoabsorption of fluorinated cyclic molecules in the vacuum ultraviolet region

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    67. Weissker, HC; Furthmuller, J; Bechstedt, F
      First-principles calculation of optical properties: Application to embedded Ge and Si dots

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    68. Tse, JS; Li, Z; Uehara, K
      Phonon band structures and resonant scattering in Na8Si46 and Cs8Sn44 clathrates

      EUROPHYSICS LETTERS
    69. Volland, MAO; Kudis, S; Helmchen, G; Hyla-Kryspin, I; Rominger, F; Gleiter, R
      Structure and bonding properties of the complex (eta(5)-diphenylfulvene)Mn(CO)(3)(+)

      ORGANOMETALLICS
    70. Paizs, B; Salvador, P; Csaszar, AG; Duran, M; Suhai, S
      Intermolecular bond lengths: Extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    71. 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
    72. Klopper, W; Samson, CCM; Tarczay, G; Csaszar, AG
      Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    73. Cieplak, P; Caldwell, J; Kollman, P
      Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: Aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    74. French, AD; Kelterer, AM; Johnson, GP; Dowd, MK; Cramer, CJ
      HF/6-31G*energy surfaces for disaccharide analogs

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    75. Muta, H; Sin, T; Yamanaka, A; Kawauchi, S; Satoh, M
      Ion-specificity for hydrogen-bonding hydration of polymer: an approach by ab initio molecular orbital calculations II

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    76. Politzer, P; Murray, JS; Serninario, JM; Lane, P; Grice, ME; Concha, MC
      Computational characterization of energetic materials

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

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    78. Benassi, R; Taddei, F
      Ground-state molecular stabilization of substituted ethylenes. A theoretical mo ab-initio thermochemical study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    79. Guo, JZ; Goodings, JM
      A density functional study of the structures and ionization energies of some scandium compounds with hydrogen and oxygen

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    80. Famulari, A; Moroni, F; Raimondi, M; Thorsteinsson, T
      The structure of lithium and potassium cations coordinated by ammonia molecules in the gas phase as revealed by ab initio SCF-MI calculations

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    81. Glossman-Mitnik, D; Marquez-Lucero, A
      Influence of the basis set and correlation method on the calculation of molecular structures: thiadiazoles revisited

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    82. 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
    83. Wilson, S
      On the use of many-body perturbation theory and quantumelectrodynamics in molecular electronic structure theory

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    84. Jalbout, AF; Jalbout, FN; Alkahby, HY
      Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation ofthe two isomers of HClO4

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    85. 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
    86. 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
    87. Jursic, BS
      Highlevel ab initio and hybrid density functional theory study of the energy profile for the (CO)-C-1+(CO+)-C-2 reaction

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    88. Trevas, JMD; Custodio, R
      On the improvement of compact basis sets by approximated integral transforms

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    89. Pinheiro, JC; Trsic, M; da Silva, ABF
      Contracted Gaussian bases for the first-row atoms applied to neutral and charged diatomic molecules

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    90. Mitnik, DG; Lucero, AM
      Hartree-Fock (HF) and local and nonlocal density functional (DFT) calculations of the molecular structure of isomeric thiadiazolidines

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    91. Malli, GL
      Relativistic all-electron Dirac-Fock calculations on RnF6 and its ions

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    92. Sordo, JA
      On the use of the Boys-Bernardi function counterpoise procedure to correctbarrier heights for basis set superposition error

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    93. Jursic, BS
      Structures and properties of nitrogen derivatives of tetrahedrane

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    94. Wixom, RR; Stringfellow, GB; Modine, NA
      Theory of Sb-induced triple-period ordering in GaInP - art. no. 201322

      PHYSICAL REVIEW B
    95. Colinet, C; Pasturel, A
      Phase stability and electronic structure of the HfAl3 compound - art. no. 205102

      PHYSICAL REVIEW B
    96. Van der Ven, A; Ceder, G; Asta, M; Tepesch, PD
      First-principles theory of ionic diffusion with nondilute carriers - art. no. 184307

      PHYSICAL REVIEW B
    97. Eichler, A
      Tetragonal Y-doped zirconia: Structure and ion conductivity - art. no. 174103

      PHYSICAL REVIEW B
    98. Gall, D; Stoehr, M; Greene, JE
      Vibrational modes in epitaxial Ti1-xScxN(001) layers: An ab initio calculation and Raman spectroscopy study - art. no. 174302

      PHYSICAL REVIEW B
    99. Myles, CW; Dong, JJ; Sankey, OF
      Structural and electronic properties of tin clathrate materials - art. no.165202

      PHYSICAL REVIEW B
    100. Grossner, U; Furthmuller, J; Bechstedt, F
      Stability, reconstruction, and surface electronic states of group-III atoms on SiC(111) - art. no. 165308

      PHYSICAL REVIEW B


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Documento generato il 01/06/20 alle ore 11:19:24