Catalogo Articoli (Spogli Riviste)

HELP
ATTENZIONE: attualmente gli articoli Current Contents (fonte ISI) a partire dall'anno 2002 sono consultabili sulla Risorsa On-Line

Le informazioni sugli articoli di fonte ISI sono coperte da copyright

La ricerca find articoli where soggetti phrase all words 'ELECTRONIC-STRUCTURE CALCULATIONS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 504 riferimenti
Si mostrano 100 riferimenti a partire da 1
Selezionare un intervallo

Per ulteriori informazioni selezionare i riferimenti di interesse.

    1. Hernandez, ML; Alvarino, JM; Lagana, A; Rosi, M; Sgamellotti, A
      Ab initio calculation and quasi-classical dynamics study of the two lowestpotential energy surfaces of the O(D-1) plus HBr system

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    2. Rustad, JR
      Molecular models of surface relaxation, hydroxylation, and surface charging at oxide-water interfaces

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    3. Sorescu, DC; Jordan, KD; Avouris, P
      Theoretical study of oxygen adsorption on graphite and the (8,0) single-walled carbon nanotube

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. King, EM; Clark, SJ; Verdozzi, CF; Ackland, GJ
      Interaction between metallic p orbitals and the pi orbitals of organic molecules: The binding between ethylene and aluminum

      JOURNAL OF PHYSICAL CHEMISTRY B
    5. Narita, K; Shirai, M
      Electronic and magnetoresistive properties of MnAs(0001)/GaAs(111) heterostructures

      PHYSICA E
    6. Masuda-Jindo, K
      Tight-binding theory in the computational materials science

      MATERIALS TRANSACTIONS
    7. Sawamura, A; Yao, H; Kaji, M
      C and Si impurity atoms on a GaAs(001) surface

      MATERIALS TRANSACTIONS
    8. Sorescu, DC; Thompson, DL
      Classical and quantum mechanical studies of crystalline ammonium nitrate

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Takahashi, H; Hori, T; Wakabayashi, T; Nitta, T
      Real space ab initio molecular dynamics simulations for the reactions of OH radical/OH anion with formaldehyde

      JOURNAL OF PHYSICAL CHEMISTRY A
    10. Watkins, EK; Jorgensen, WL
      Perfluoroalkanes: Conformational analysis and liquid-state properties fromab initio and Monte Carlo calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Posada, F; Malfreyt, P; Gardette, JL
      Hydrogen abstraction from copolymers of fluorinated olefins and allyl or vinyl ethers by hydroxyl radicals: a computational quantum semi-empirical study

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    12. Matxain, JM; Mercero, JM; Fowler, JE; Ugalde, JM
      Small clusters of group-(II-VI) materials: ZniXi, X=Se,Te, i=1-9 - art. no. 053201

      PHYSICAL REVIEW A
    13. Faulkner, JS; Ujfalussy, B; Moghadam, N; Stocks, GM; Wang, Y
      The mathematics of the polymorphous coherent potential approximation

      JOURNAL OF PHYSICS-CONDENSED MATTER
    14. Mortensen, JJ; Parrinello, M
      Localized non-orthogonal orbitals in silicon

      JOURNAL OF PHYSICS-CONDENSED MATTER
    15. Reiher, M; Kind, C
      Self-consistent treatment of the frequency-independent Breit interaction in Dirac-Fock calculations of atomic structures. II. He- and Be-like ions

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    16. Kobus, J; Quiney, HM; Wilson, S
      A comparison of finite difference and finite basis set Hartree-Fock calculations for the N-2 molecule with finite nuclei

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    17. Tobisch, S; Taube, R
      Reaction mechanism and structure-reactivity relationships in the stereospecific 1,4-polymerization of butadiene catalyzed by neutral dimeric allylnickel(II) halides [Ni(C3H5)X](2) (X- = Cl-, Br-, I-): A comprehensive densityfunctional theory study

      CHEMISTRY-A EUROPEAN JOURNAL
    18. Villanueva-Garcia, M; Robles, J; Martinez-Richa, A
      Quadrupolar moment calculations and mesomorphic character of model dimericliquid crystals

      COMPUTATIONAL MATERIALS SCIENCE
    19. Drews-Nicolai, L; Hohlneicher, G
      Electronic structure calculations for the ternary intermetallic compounds A(2)MX and AMX(2) (A=Li; M=Rh, Pd, Ir, Pt; X=Al, Ga, In) using density-functional theory

      JOURNAL OF ALLOYS AND COMPOUNDS
    20. Yamamoto, T; Katayama-Yoshida, H
      Physics and control of valence states in ZnO by codoping method

      PHYSICA B
    21. Zunger, A
      Pseudopotential theory of semiconductor quantum dots

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    22. Handy, CR; Brooks, HA
      Scalets, wavelets and (complex) turning point quantization

      JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL
    23. Duscher, G; Buczko, R; Pennycook, SJ; Pantelides, ST
      Core-hole effects on energy-loss near-edge structure

      ULTRAMICROSCOPY
    24. Pichierri, F; Sekine, A; Ebisuzaki, T
      Pressure-induced structural change of the tetrafluoro-p-benzoquinone (p-fluoranil) crystal from ab initio total energy calculations

      CHEMICAL PHYSICS
    25. Biswas, P; Barkema, GT; Mousseau, N; van der Weg, WF
      Efficient tight-binding Monte Carlo structural sampling of complex materials

      EUROPHYSICS LETTERS
    26. Bernstein, N
      Linear scaling nonorthogonal tight-binding molecular dynamics for nonperiodic systems

      EUROPHYSICS LETTERS
    27. Borodin, O; Smith, GD; Jaffe, RL
      Ab initio quantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    28. Takahashi, H; Hori, T; Hashimoto, H; Nitta, T
      A hybrid QM/MM method employing real space grids for QM water in the TIP4Pwater solvents

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    29. Cramer, CJ; Kelterer, AM; French, AD
      When anomeric effects collide

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    30. Yang, HQ; Chen, YQ; Hu, CW; Hu, HR; Gong, MC; Tian, AM; Wong, NB
      C-H bond activation: Ni(d(101)S)+CH4 -> NiCH2+H-2. A DFT study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    31. Maragakis, P; Soler, J; Kaxiras, E
      Variational finite-difference representation of the kinetic energy operator - art. no. 193101

      PHYSICAL REVIEW B
    32. Ozaki, T
      Efficient recursion method for inverting an overlap matrix - art. no. 195110

      PHYSICAL REVIEW B
    33. Tupitsyn, II; Deineka, A; Trepakov, VA; Jastrabik, L; Kapphan, SE
      Energy structure of KTaO3 and KTaO3 : Li - art. no. 195111

      PHYSICAL REVIEW B
    34. Ozaki, T; Terakura, K
      Convergent recursive O(N) method for ab initio tight-binding calculations - art. no. 195126

      PHYSICAL REVIEW B
    35. Balbas, LC; Martins, JL; Soler, JM
      Evaluation of exchange-correlation energy, potential, and stress - art. no. 165110

      PHYSICAL REVIEW B
    36. Raczkowski, D; Canning, A; Wang, LW
      Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations - art. no. 121101

      PHYSICAL REVIEW B
    37. Bellini, V; Papanikolaou, N; Zeller, R; Dederichs, PH
      Magnetic 4d monoatomic rows on Ag vicinal surfaces - art. no. 094403

      PHYSICAL REVIEW B
    38. Razee, SSA; Staunton, JB; Ginatempo, B; Bruno, E; Pinski, FJ
      Ab initio theoretical description of the dependence of magnetocrystalline anisotropy on both compositional order and lattice distortion in transitionmetal alloys - art. no. 014411

      PHYSICAL REVIEW B
    39. Winkler, B; Pickard, CJ; Segall, MD; Milman, V
      Density-functional study of charge disordering in Cs2Au(I)Au(III)Cl-6 under pressure - art. no. 214103

      PHYSICAL REVIEW B
    40. Gan, CK; Haynes, PD; Payne, MC
      First-principles density-functional calculations using localized spherical-wave basis sets - art. no. 205109

      PHYSICAL REVIEW B
    41. Hamann, DR
      Comparison of global and local adaptive coordinates for density-functionalcalculations - art. no. 075107

      PHYSICAL REVIEW B
    42. Schmidt, WG; Bechstedt, F; Bernholc, J
      Terrace and step contributions to the optical anisotropy of Si(001) surfaces - art. no. 045322

      PHYSICAL REVIEW B
    43. Hoshi, T; Fujiwara, T
      Structure of exact Wannier states of tetrahedral-bonded crystals

      SURFACE SCIENCE
    44. He, LX; Vanderbilt, D
      Exponential decay properties of Wannier functions and related quantities

      PHYSICAL REVIEW LETTERS
    45. 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
    46. Johnson, BR; Mackey, JL; Kinsey, JL
      Solution of cartesian and curvilinear quantum equations via multiwavelets on the interval

      JOURNAL OF COMPUTATIONAL PHYSICS
    47. Marques, MAL; Castro, A; Rubio, A
      Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory

      JOURNAL OF CHEMICAL PHYSICS
    48. Larsen, H; Helgaker, T; Olsen, J; Jorgensen, P
      Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree-Fock theory

      JOURNAL OF CHEMICAL PHYSICS
    49. Larsen, H; Olsen, J; Jorgensen, P; Helgaker, T
      Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner

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

      JOURNAL OF CHEMICAL PHYSICS
    51. Rodriguez, JA; Ricart, JM; Clotet, A; Illas, F
      Density functional studies on the adsorption and decomposition of SO2 on Cu(100)

      JOURNAL OF CHEMICAL PHYSICS
    52. Borisov, AG
      Solution of the radial Schrodinger equation in cylindrical and spherical coordinates by mapped Fourier transform algorithms

      JOURNAL OF CHEMICAL PHYSICS
    53. Sagui, C; Darden, T
      Multigrid methods for classical molecular dynamics simulations of biomolecules

      JOURNAL OF CHEMICAL PHYSICS
    54. Lovell, T; Li, J; Noodleman, L
      Density functional studies of oxidized and reduced methane monooxygenase. Optimized geometries and exchange coupling of active site clusters

      INORGANIC CHEMISTRY
    55. Ogata, S; Lidorikis, E; Shimojo, F; Nakano, A; Vashishta, P; Kalia, RK
      Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers

      COMPUTER PHYSICS COMMUNICATIONS
    56. Holzwarth, NAW; Tackett, AR; Matthews, GE
      A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions

      COMPUTER PHYSICS COMMUNICATIONS
    57. Tackett, AR; Holzwarth, NAW; Matthews, GE
      A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II: pwpaw for periodic solids in a plane wave basis

      COMPUTER PHYSICS COMMUNICATIONS
    58. Pask, JE; Klein, BM; Sterne, PA; Fong, CY
      Finite-element methods in electronic-structure theory

      COMPUTER PHYSICS COMMUNICATIONS
    59. Pulay, P; Saebo, S; Wolinski, K
      Efficient calculation of canonical MP2 energies

      CHEMICAL PHYSICS LETTERS
    60. Baer, R
      Ab initio computation of molecular singlet-triplet energy differences using auxiliary field Monte Carlo

      CHEMICAL PHYSICS LETTERS
    61. Hong, GY; Dolg, M; Li, LM
      A comparison of scalar-relativistic ZORA and DKH density functional schemes: monohydrides, monooxides and monofluorides of La, Lu, Ac and Lr

      CHEMICAL PHYSICS LETTERS
    62. Rodriguez, JA; Jirsak, T; Liu, G; Hrbek, J; Dvorak, J; Maiti, A
      Chemistry of NO2 on oxide surfaces: Formation of NO3 on TiO2(110) and NO2 <-> O vacancy interactions

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    63. Gogonea, V; Merz, KM
      Charge flow between ions and a dielectric continuum. 2. Variational methodfor distributing charge into the dielectric

      JOURNAL OF PHYSICAL CHEMISTRY B
    64. Pallassana, V; Neurock, M
      First-principles periodic density functional study of the hydrogenation ofmaleic anhydride to succinic anhydride over palladium(111)

      JOURNAL OF PHYSICAL CHEMISTRY B
    65. Wang, RLC; Kreuzer, HJ; Grunze, M
      The interaction of oligo(ethylene oxide) with water: a quantum mechanical study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    66. Ochsenfeld, C
      An ab initio study of the relation between NMR chemical shifts and solid-state structures: hexabenzocoronene derivatives

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    67. Schwegler, E; Challacombe, M
      Linear scaling computation of the Fock matrix. III. Formation of the exchange matrix with permutational symmetry

      THEORETICAL CHEMISTRY ACCOUNTS
    68. Wilson, M
      Extended ionic models from ab initio calculations

      PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
    69. Hafner, J
      Atomic-scale computational materials science

      ACTA MATERIALIA
    70. Ujfalussy, B; Faulkner, JS; Moghadam, NY; Stocks, GM; Wang, Y
      Calculating properties with the polymorphous coherent-potential approximation

      PHYSICAL REVIEW B
    71. Boguslawski, P; Rapcewicz, K; Bernholc, JJ
      Surface segregation and interface stability of AlN/GaN, GaN/InN, and AlN/InN {0001} epitaxial systems

      PHYSICAL REVIEW B
    72. Hamann, DR
      Energetics of silicon suboxides

      PHYSICAL REVIEW B
    73. Ozaki, T; Aoki, M; Pettifor, DG
      Block bond-order potential as a convergent moments-based method

      PHYSICAL REVIEW B
    74. Csanyi, G; Arias, TA
      Tensor product expansions for correlation in quantum many-body systems

      PHYSICAL REVIEW B
    75. Goutev, N; Ohno, K; Matsuura, H
      Raman spectroscopic study on the conformation of 1,2-dimethoxyethane in the liquid phase and in aqueous solutions

      JOURNAL OF PHYSICAL CHEMISTRY A
    76. Il'ichev, YV; Wirz, J
      Rearrangements of 2-nitrobenzyl compounds. 1. Potential energy surface of 2-nitrotoluene and its isomers explored with ab initio and density functional theory methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    77. Hill, SE; Feller, D
      Theoretical conformational analysis of thiacrown macrocycles

      JOURNAL OF PHYSICAL CHEMISTRY A
    78. Horinaka, J; Ito, S; Yamamoto, M; Matsuda, T
      Molecular dynamics simulation of local motion of polystyrene chain end - comparison with the fluorescence depolarization study

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    79. Schmidt, WG; Bechstedt, F; Bernholc, J
      Understanding reflectance anisotropy: Surface-state signatures and bulk-related features

      JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B
    80. Curtiss, LA; Redfern, PC; Frurip, DJ
      Theoretical methods for computing enthalpies of formation of gaseous compounds

      REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 15
    81. Yakutovich, NG; Dorozhkin, NN; Anishchik, VM; Novysh, BV
      Self-consistent band structure calculations for the compounds TiN, Ti0.75Zr0.25N, Ti0.25Zr0.75N, and ZrN by the linear method of augmented slater orbitals

      PHYSICS OF THE SOLID STATE
    82. Bagnier, S; Dallot, P; Zerah, G
      Multiscale recursion in dense hydrogen plasmas

      PHYSICAL REVIEW E
    83. Iitaka, T; Ebisuzaki, T
      Calculating response functions in time domain with nonorthonormal basis sets

      PHYSICAL REVIEW E
    84. Matxain, JM; Fowler, JE; Ugalde, JM
      Small clusters of II-VI materials: ZniOi, i=1-9 - art. no. 053201

      PHYSICAL REVIEW A
    85. Mitin, AV
      Exact solution of the Hartree-Fock equation for the H-2 molecule in the linear-combination-of-atomic-orbitals approximation - art. no. 010501

      PHYSICAL REVIEW A
    86. Matxain, JM; Fowler, JE; Ugalde, JM
      Small clusters of II-VI materials: ZniSi, i=1-9 - art. no. 053201

      PHYSICAL REVIEW A
    87. Oda, T; Hiwatari, Y
      Order-N tight-binding molecular dynamics simulation with a Fermi operator expansion approach: application to a liquid carbon

      JOURNAL OF PHYSICS-CONDENSED MATTER
    88. Petit, L; Beiden, SV; Temmerman, WM; Szotek, Z; Stocks, GM; Gehring, GA
      Screened real-space Korringa-Kohn-Rostoker description of the relativisticand magnetic properties of transition metals

      JOURNAL OF PHYSICS-CONDENSED MATTER
    89. Hubac, I; Wilson, S
      On the use of Brillouin-Wigner perturbation theory for many-body systems

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    90. Benham, SP; Thijssen, JM; Inglesfield, JE
      Self-consistent finite-difference electronic structure calculations for large systems

      COMPUTATIONAL MATERIALS SCIENCE
    91. Nakamura, H; Nguyen-Manh, D; Pettifor, DG
      Environmental dependence of screened tight-binding parameters in La2Ni10H14

      JOURNAL OF ALLOYS AND COMPOUNDS
    92. Tobola, J; Pierre, J
      Electronic phase diagram of the XTZ (X=Fe, Co, Ni; T=Ti, V, Zr, Nb, Mn; Z=Sn, Sb) semi-Heusler compounds

      JOURNAL OF ALLOYS AND COMPOUNDS
    93. Bowler, DR; Gillan, MJ
      Recent progress in first principles O(N) methods

      MOLECULAR SIMULATION
    94. Haynes, PD; Payne, MC
      An ab initio linear-scaling scheme

      MOLECULAR SIMULATION
    95. Pertsin, AJ; Grunze, M
      Computer simulation of water near the surface of oligo(ethylene glycol)-terminated alkanethiol self-assembled monolayers

      LANGMUIR
    96. Tank, RW; Arcangeli, C
      An introduction to the third-generation LMTO method

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    97. Briddon, PR; Jones, R
      LDA calculations using a basis of Gaussian orbitals

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    98. Porezag, D; Pederson, MR; Liu, AY
      The accuracy of the pseudopotential approximation within density-functional theory

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    99. Rudd, RE; Broughton, JQ
      Concurrent coupling of length scales in solid state systems

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    100. Bernholc, J; Briggs, EL; Bungaro, C; Nardelli, MB; Fattebert, JL; Rapcewicz, K; Roland, C; Schmidt, WG; Zhao, Q
      Large-scale applications of real-space multigrid methods to surfaces, nanotubes, and quantum transport

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 13/08/20 alle ore 05:47:24