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La ricerca find articoli where soggetti phrase all words 'PSEUDOPOTENTIAL CALCULATIONS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 109 riferimenti
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    1. Korek, M; Allouche, AR
      Theoretical study of the low-lying electronic states of the RbCs+ molecular ion

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

      COMPUTATIONAL MATERIALS SCIENCE
    3. Windl, W; Stumpf, R; Liu, XY; Masquelier, MP
      Ab initio modeling study of boron diffusion in silicon

      COMPUTATIONAL MATERIALS SCIENCE
    4. Stirner, T; Long, F; Hagston, WE
      Application of pseudopotential theory to magnetic semiconductor heterostructures

      SUPERLATTICES AND MICROSTRUCTURES
    5. Delerue, C; Lannoo, M; Allan, G
      Tight binding for complex semiconductor systems

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    6. Windl, W; Liu, XY; Masquelier, MP
      First-principles modeling of boron clustering in silicon

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    7. Cantele, G; Ninno, D; Iadonisi, G
      Shape effects on the one- and two-electron ground state in ellipsoidal quantum dots - art. no. 125325

      PHYSICAL REVIEW B
    8. Alippi, P; Colombo, L; Ruggerone, P; Sieck, A; Seifert, G; Frauenheim, T
      Atomic-scale characterization of boron diffusion in silicon - art. no. 075207

      PHYSICAL REVIEW B
    9. Franceschetti, A; Zunger, A
      Exciton dissociation and interdot transport in CdSe quantum-dot molecules - art. no. 153304

      PHYSICAL REVIEW B
    10. Rushton, PP; Clark, SJ; Tozer, DJ
      Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional - art. no. 115206

      PHYSICAL REVIEW B
    11. Decker, SA; Klobukowski, M
      Benchmarking of model core potentials: Application to the halogen complexes of group 4 metals

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    12. Maron, L; Teichteil, C; Poteau, R; Alary, F
      Recent progress in atomic and chemical group effective potentials

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    13. Park, SJ; Suh, SW; Lee, YS; Jeung, GH
      Theoretical study of the electronic states of the Rb-2 molecule

      JOURNAL OF MOLECULAR SPECTROSCOPY
    14. Luo, WW; Clancy, P
      Identification of stable boron clusters in c-Si using tight-binding statics

      JOURNAL OF APPLIED PHYSICS
    15. Bowler, DR; Miyazaki, T; Gillan, M
      Parallel sparse matrix multiplication for linear scaling electronic structure calculations

      COMPUTER PHYSICS COMMUNICATIONS
    16. Merawa, M; Tendero, C; Rerat, M
      Excited states dipole polarizabilities of calcium atom and long-range dispersion coefficients for the low-lying electronic states of Ca-2 and CaMg

      CHEMICAL PHYSICS LETTERS
    17. Philipsen, PHT; Baerends, EJ
      Relativistic calculations to assess the ability of the generalized gradient approximation to reproduce trends in cohesive properties of solids

      PHYSICAL REVIEW B
    18. Watari, N; Ohnishi, S; Ishii, Y
      Hydrogen storage in Pd clusters

      JOURNAL OF PHYSICS-CONDENSED MATTER
    19. Andersson, M; Iline, A; Stietz, F; Trager, F
      Silicon nanoclusters formed through self-assembly on CaF2 substrates: morphology and optical properties

      APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
    20. Benosman, N; Amrane, N; Aourag, H
      Calculation of electronic and optical properties of zinc-blende ZnxCd1-xSe

      PHYSICA B
    21. Bowler, DR; Gillan, MJ
      Recent progress in first principles O(N) methods

      MOLECULAR SIMULATION
    22. Park, SJ; Choi, YJ; Lee, YS; Jeung, GH
      Ab initio calculations of the electronic states of KRb

      CHEMICAL PHYSICS
    23. Theiss, SK; Caturla, MJ; Johnson, MD; Zhu, J; Lenosky, T; Sadigh, B; de la Rubia, TD
      Atomic scale models of ion implantation and dopant diffusion in silicon

      THIN SOLID FILMS
    24. Kemali, M; Totolici, JE; Ross, DK; Morrison, I
      Inelastic neutron scattering measurements and ab initio calculations of hydrogen in single-crystal palladium

      PHYSICAL REVIEW LETTERS
    25. Czuchaj, E; Krosnicki, M; Stoll, H
      Theoretical study of ground and excited state potential energy surfaces for the Ca+-H-2 complex

      MOLECULAR PHYSICS
    26. Oldenburg, AL; John, PC; Eden, JG
      Vibrational wave packets in the B (1)Pi(u) and D (1)Sigma(+)(u) states of Cs-2: Determination of improved Cs-2(+)(X) and Cs-2(B) spectroscopic constants

      JOURNAL OF CHEMICAL PHYSICS
    27. Alekseyev, AB; Liebermann, HP; Kokh, DB; Buenker, RJ
      On the ultraviolet photofragmentation of hydrogen iodide

      JOURNAL OF CHEMICAL PHYSICS
    28. Xie, JJ; Chen, SP
      Generation of Frenkel defects in heavily arsenic doped silicon: A first-principles study

      JOURNAL OF APPLIED PHYSICS
    29. Bowler, DR; Bush, IJ; Gillan, MJ
      Practical methods for ab initio calculations on thousands of atoms

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    30. Li, HJ; Kohli, P; Ganguly, S; Kirichenko, TA; Banerjee, S; Zeitzoff, P
      Boron diffusion in silicon in the presence of other species

      APPLIED PHYSICS LETTERS
    31. Liu, XY; Windl, W; Masquelier, MP
      Ab initio modeling of boron clustering in silicon

      APPLIED PHYSICS LETTERS
    32. Pokrant, S; Whaley, KB
      Tight-binding studies of surface effects on electronic structure of CdSe nanocrystals: the role of organic ligands, surface reconstruction, and inorganic capping shells

      EUROPEAN PHYSICAL JOURNAL D
    33. Gardner, DON; von Szentpaly, L
      Valence state atoms in molecules. 5. Universal scaling of the inner branchof fifty RKR potential energy curves. Comparison of the valence state, Morse, and Rydberg curves

      JOURNAL OF PHYSICAL CHEMISTRY A
    34. Esfarjani, K; Farajian, AA; Kawazoe, Y
      Localized basis set optimization

      COMPUTATIONAL MATERIALS SCIENCE
    35. Artacho, E; Sanchez-Portal, D; Ordejon, P; Garcia, A; Soler, JM
      Linear-scaling ab-initio calculations for large and complex systems

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    36. Perez, R; Stich, I; Payne, MC; Terakura, K
      Chemical interactions in noncontact AFM on semiconductor surfaces: Si(111), Si(100) and GaAs(110)

      APPLIED SURFACE SCIENCE
    37. Rosciszewski, K; Paulus, B; Fulde, P; Stoll, H
      Ab initio calculation of ground-state properties of rare-gas crystals

      PHYSICAL REVIEW B-CONDENSED MATTER
    38. Haynes, PD; Payne, MC
      Corrected penalty-functional method for linear-scaling calculations withindensity-functional theory

      PHYSICAL REVIEW B-CONDENSED MATTER
    39. Hill, NA; Rabe, KM
      First-principles investigation of ferromagnetism and ferroelectricity in bismuth manganite

      PHYSICAL REVIEW B-CONDENSED MATTER
    40. De Souza, MM; Ngw, CK; Shishkin, M; Narayanan, EMS
      Planar self-interstitial in silicon

      PHYSICAL REVIEW LETTERS
    41. Han, YK; Bae, C; Lee, YS
      Two-component calculations for the molecules containing superheavy elements: Spin-orbit effects for (117)H, (113)H, and (113)F

      JOURNAL OF CHEMICAL PHYSICS
    42. Rabani, E; Hetenyi, B; Berne, BJ; Brus, LE
      Electronic properties of CdSe nanocrystals in the absence and presence of a dielectric medium

      JOURNAL OF CHEMICAL PHYSICS
    43. Nicklass, A; Peterson, KA
      Core-valence correlation effects for molecules containing first-row atoms.Accurate results using effective core polarization potentials

      THEORETICAL CHEMISTRY ACCOUNTS
    44. CHEN CF; WANG XW
      MAPPING THE ELECTRON CORRELATION ONTO A MODEL HAMILTONIAN FOR CS GAAS(110) - A MOTT-HUBBARD INSULATOR AT QUARTER FILLING/

      Journal of physics. Condensed matter
    45. SAID R; QTEISH A; MESKINI N
      THE BAND LINEUPS AT HIGHLY STRAINED ZNS CDS AND ZNSE/ZNTE INTERFACES - EFFECTS OF THE QUADRATIC DEFORMATION POTENTIALS AND THE RELAXATION OF THE SEMICORE D-ELECTRONS/

      Journal of physics. Condensed matter (Print)
    46. ELSASSER C; ZHU J; LOUIE SG; FAHNLE M; CHAN CT
      AB-INITIO STUDY OF IRON AND IRON HYDRIDE - I - COHESION, MAGNETISM AND ELECTRONIC-STRUCTURE OF CUBIC FE AND FEH

      Journal of physics. Condensed matter
    47. ELSASSER C; KRIMMEL H; FAHNLE M; LOUIE SG; CHAN CT
      AB-INITIO STUDY OF IRON AND IRON HYDRIDE - III - VIBRATIONAL-STATES OF H-ISOTOPE IN FE, CR AND NI

      Journal of physics. Condensed matter
    48. Stevenson, DJ
      States of matter in massive planets

      JOURNAL OF PHYSICS-CONDENSED MATTER
    49. Ordejon, P
      Order-N tight-binding methods for electronic-structure and molecular dynamics

      COMPUTATIONAL MATERIALS SCIENCE
    50. HAN YK; BAE C; LEE YS; LEE SY
      SPIN-ORBIT EFFECTS ON STRUCTURES OF CLOSED-SHELL POLYATOMIC-MOLECULESCONTAINING HEAVY-ATOMS CALCULATED BY 2-COMPONENT HARTREE-FOCK METHOD

      Journal of computational chemistry
    51. PEREZ R; PAYNE MC; STICH I; TERAKURA K
      CONTRAST MECHANISM IN NONCONTACT AFM ON REACTIVE SURFACES

      Applied surface science
    52. ALBE V; JOUANIN C; BERTHO D
      CONFINEMENT AND SHAPE EFFECTS ON THE OPTICAL-SPECTRA OF SMALL CDSE NANOCRYSTALS

      Physical review. B, Condensed matter
    53. ZUPAN A; BLAHA P; SCHWARZ K; PERDEW JP
      PRESSURE-INDUCED PHASE-TRANSITIONS IN SOLID SI, SIO2, AND FE - PERFORMANCE OF LOCAL-SPIN-DENSITY AND GENERALIZED-GRADIENT-APPROXIMATION DENSITY FUNCTIONALS

      Physical review. B, Condensed matter
    54. CAMACHO JJ; POYATO JML; PARDO A; REYMAN D
      ANALYSIS AND TRANSITION-PROBABILITIES OF THE A(1)SIGMA(-]X-1-SIGMA(+)SYSTEM OF KH EXCITED BY THE 4880 ANGSTROM LINE OF THE ARGON ION LASER())

      The Journal of chemical physics
    55. GARCIA VM; CABALLOL R; MALRIEU JP
      TREATMENT OF CORE-VALENCE CORRELATION-EFFECTS THROUGH DIFFERENCE-DEDICATED CONFIGURATION-INTERACTION - APPLICATION TO THE LOWEST ELECTRONICSTATES OF K, RB, KH, RBH, AND K-2

      The Journal of chemical physics
    56. RERAT M; MERAWA M; HONVAULTBUSSERY B
      AB-INITIO CALCULATIONS OF DIPOLE POLARIZABILITIES OF NA AND K IN THEIR 3(2)D-STATE AND DETERMINATION OF LONG-RANGE COEFFICIENTS FOR S-STATES OF NA-2, K-2, AND NAK(D MOLECULAR)

      The Journal of chemical physics
    57. GROSS M; SPIEGELMANN F
      THEORETICAL-STUDY OF SPECTROSCOPICAL PROPERTIES OF NA AND NA-2 IN ARGON CLUSTERS AND MATRICES

      The Journal of chemical physics
    58. BOWLER DR; GILLAN MJ
      LENGTH-SCALE ILL CONDITIONING IN LINEAR-SCALING DFT

      Computer physics communications
    59. LEE SH; KANG JH; KANG MH
      STRUCTURAL-PROPERTIES OF SEMICONDUCTORS IN THE GENERALIZED GRADIENT APPROXIMATION

      Journal of the Korean Physical Society
    60. YI H; RAZEGHI M
      GENERALIZED K-CENTER-DOT-P PERTURBATION-THEORY FOR ATOMIC-SCALE SUPERLATTICES

      Physical review. B, Condensed matter
    61. LEE IH; MARTIN RM
      APPLICATIONS OF THE GENERALIZED-GRADIENT APPROXIMATION TO ATOMS, CLUSTERS, AND SOLIDS

      Physical review. B, Condensed matter
    62. MIZEL A; COHEN ML
      ELECTRONIC-ENERGY LEVELS IN SEMICONDUCTOR NANOCRYSTALS - A WANNIER FUNCTION-APPROACH

      Physical review. B, Condensed matter
    63. MIZEL A; COHEN ML
      ELECTRONIC-TRANSITIONS IN INAS NANOCRYSTALS USING WANNIER FUNCTION-METHOD

      Solid state communications
    64. ZOLLNER S; MYERS KD; JENSEN KG; DOLAN JM; BAILEY DW; STANTON CJ
      FEMTOSECOND INTERBAND HOLE SCATTERING IN GE STUDIED BY PUMP-PROBE REFLECTIVITY

      Solid state communications
    65. DELARUBIA TD; SONEDA N; CATURLA MJ; ALONSO EA
      DEFECT PRODUCTION AND ANNEALING KINETICS IN ELEMENTAL METALS AND SEMICONDUCTORS

      Journal of nuclear materials
    66. PALMER MH
      DEVIATIONS FROM IDEALIZED GEOMETRIES .3. APPROXIMATELY TETRAHEDRAL MOLECULES OF FORM MX2Y2 STUDIED BY SCF AND MP2 CALCULATIONS

      Journal of molecular structure
    67. PALMER MH
      DEVIATIONS FROM IDEALIZED GEOMETRIES .4. APPROXIMATELY TETRAHEDRAL MOLECULES OF FORM MX2Y2 STUDIED BY SCF AND MP2 LOCALIZED ORBITAL CALCULATIONS

      Journal of molecular structure
    68. TRICKEY SB
      BENCHMARK COMPARISON OF GRADIENT-DEPENDENT AND LOCAL-DENSITY CALCULATIONS FOR BULK SILICON AND ALUMINUM

      International journal of quantum chemistry
    69. PARK SJ; LEE YS; JEUNG GH
      DOUBLE-WELL OF THE C(2)SIGMA(+) STATE OF LIAR

      Chemical physics letters
    70. HINDERLING C; FEICHTINGER D; PLATTNER DA; CHEN P
      A COMBINED GAS-PHASE, SOLUTION-PHASE, AND COMPUTATIONAL STUDY OF C-H ACTIVATION BY CATIONIC IRIDIUM(III) COMPLEXES

      Journal of the American Chemical Society
    71. FRONGILLO Y; PLENKIEWICZ B; JAYGERIN JP
      DENSITY-DEPENDENCE OF THE CONDUCTION-BAND ENERGY V-0 OF EXCESS ELECTRONS IN FLUID XENON

      Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
    72. MAGNIER S; MILLIE P
      POTENTIAL CURVES FOR THE GROUND AND NUMEROUS HIGHLY EXCITED ELECTRONIC STATES OF K-2 AND NAK

      Physical review. A
    73. BEHMENBURG W; MAKONNEN A; KAISER A; REBENTROST F; STAEMMLER V; JUNGEN M; PEACH G; DEVDARIANI A; TSERKOVNYI S; ZAGREBIN A; CZUCHAJ E
      OPTICAL-TRANSITIONS IN EXCITED ALKALI PLUS RARE-GAS COLLISION MOLECULES AND RELATED INTERATOMIC POTENTIALS - LI-ASTERISK+HE

      Journal of physics. B, Atomic molecular and optical physics
    74. HILL NA; WHALEY KB
      2-PARTICLE CALCULATION OF EXCITONIC EFFECTS IN SEMICONDUCTOR NANOCRYSTALS

      Chemical physics
    75. WANG XW; CHEN CF
      INSULATING BEHAVIOR OF ALKALI-METAL-COVERED GAAS(110)

      Physical review. B, Condensed matter
    76. GONIAKOWSKI J; HOLENDER JM; KANTOROVICH LN; GILLAN MJ; WHITE JA
      INFLUENCE OF GRADIENT CORRECTIONS ON THE BULK AND SURFACE-PROPERTIES OF TIO2 AND SNO2

      Physical review. B, Condensed matter
    77. WANG Y; SUN SN; CHOU MY
      TOTAL-ENERGY STUDY OF HYDROGEN ORDERING IN PDHX 0-LESS-THAN-OR-EQUAL-TO-X-LESS-THAN-OR-EQUAL-TO-1)

      Physical review. B, Condensed matter
    78. FAN WJ; LI MF; CHONG TC; XIA JB
      BAND-STRUCTURE PARAMETERS OF ZINCBLENDE GAN, ALN AND THEIR ALLOYS GA1-XALXN

      Solid state communications
    79. MCGRATH MP; ROWLAND FS
      A COMPARATIVE-STUDY OF THE DIATOMIC HALOGEN OXIDES IN THEIR GROUND ELECTRONIC STATES

      Journal of physical chemistry
    80. FAN WJ; LI MF; CHONG TC; XIA JB
      ELECTRONIC-PROPERTIES OF ZINCBLENDE GAN, ALN, AND THEIR ALLOYS GA1-XALXN

      Journal of applied physics
    81. STAMPFLI P
      THEORY FOR THE ELECTRON-AFFINITY OF CLUSTERS OF RARE-GAS ATOMS AND POLAR-MOLECULES

      Physics reports
    82. ERNST MC; SAX AF; KALCHER J; KATZER G
      INTRAMOLECULAR W-TRANSFER REACTIONS IN PLANAR CYCLIC SI3H2 - AN AB-INITIO STUDY

      Journal of molecular structure. Theochem
    83. IKONIC Z; SRIVASTAVA GP; INKSON JC
      OPTICAL-PROPERTIES OF TWINNING SUPERLATTICES IN DIAMOND-TYPE AND ZINCBLENDE-TYPE SEMICONDUCTORS

      Physical review. B, Condensed matter
    84. KHEIN A; SINGH DJ; UMRIGAR CJ
      ALL-ELECTRON STUDY OF GRADIENT CORRECTIONS TO THE LOCAL-DENSITY FUNCTIONAL IN METALLIC SYSTEMS

      Physical review. B, Condensed matter
    85. IGELMANN G; STOLL H
      STRUCTURE AND IONIZATION-POTENTIALS OF CLUSTERS CONTAINING HEAVY-ELEMENTS .3. MIXED CLUSTERS OF ALKALI AND GROUP-V ELEMENTS

      Molecular physics
    86. SADLEJ J; EDWARDS WD
      AB-INITIO STUDY OF THE GROUND AND 1ST-EXCITED STATE OF LIAR

      International journal of quantum chemistry
    87. BERGER S; BOCK W; FRENKING G; JONAS V; MULLER F
      NMR DATA OF METHYLTITANIUM TRICHLORIDE AND RELATED ORGANOMETALLIC COMPOUNDS - A COMBINED EXPERIMENTAL THEORETICAL-STUDY OF ME(N)XCL(4-N) (N=0-4 X=C, SI, SN, PB, TI)

      Journal of the American Chemical Society
    88. REID DD; WADEHRA JM
      LOW-ENERGY DIFFERENTIAL SCATTERING OF ELECTRONS AND POSITRONS FROM NOBLE-GASES

      Physical review. A
    89. KRIMMEL H; SCHIMMELE L; ELSASSER C; FAHNLE M
      SELF-TRAPPED HYDROGEN STATES IN METALS DETERMINED FROM QUANTUM-MECHANICAL CALCULATIONS USING POTENTIALS BASED ON AB-INITIO DATA .1. HYDROGEN ISOTOPES IN PD

      Journal of physics. Condensed matter
    90. BENKABOU F; BADI N; DUFOUR JP; KOBAYASI T; NARA H; KHELIFA B; AOURAG H
      PRESSURE-DEPENDENCE OF THE BAND-GAPS AND CHARGE-DENSITIES IN SI

      Physica status solidi. b, Basic research
    91. LIN JS; PAYNE MC; HEINE V; MCCONNELL JDC
      AB-INITIO CALCULATIONS ON (OH)4 DEFECTS IN ALPHA-QUARTZ

      Physics and chemistry of minerals
    92. AOURAG H; DJELOULI B; HAZZAB A; KHELIFA B
      PSEUDOPOTENTIAL CALCULATIONS ON 3C-SIC

      Materials chemistry and physics
    93. KALCHER J; SAX AF
      ELECTRON-AFFINITIES AND SINGLET-TRIPLET (DOUBLE-QUARTET) SPLITTINGS OF SMALL UNSATURATED SILICON HYDRIDE SYSTEMS

      Journal of molecular structure. Theochem
    94. ELSASSER C; FAHNLE M; SCHIMMELE L; CHAN CT; HO KM
      RANGE OF FORCES ON HOST-METAL ATOMS AROUND INTERSTITIAL HYDROGEN IN PD AND NB

      Physical review. B, Condensed matter
    95. WILKE S; HENNIG D; LOBER R
      AB-INITIO CALCULATIONS OF HYDROGEN ADSORPTION ON (100) SURFACES OF PALLADIUM AND RHODIUM

      Physical review. B, Condensed matter
    96. KRESSE G; FURTHMULLER J; HAFNER J
      THEORY OF THE CRYSTAL-STRUCTURES OF SELENIUM AND TELLURIUM - THE EFFECT OF GENERALIZED-GRADIENT CORRECTIONS TO THE LOCAL-DENSITY APPROXIMATION

      Physical review. B, Condensed matter
    97. FANG BS; LO WS; CHIEN TS; LEUNG TC; LUE CY; CHAN CT; HO KM
      SURFACE BAND STRUCTURES ON NB(001)

      Physical review. B, Condensed matter
    98. FANG BS; LO WS; CHIEN TS; LEUNG TC; LUE CY; CHAN CT; HO KM
      SURFACE BAND STRUCTURES ON NB(001)

      Physical review. B, Condensed matter
    99. ELSASSER C; FAHNLE M; CHAN CT; HO KM
      DENSITY-FUNCTIONAL ENERGIES AND FORCES WITH GAUSSIAN-BROADENED FRACTIONAL OCCUPATIONS

      Physical review. B, Condensed matter
    100. LOUIE SG
      QUASI-PARTICLE THEORY OF SURFACE ELECTRONIC EXCITATION-ENERGIES

      Surface science


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Documento generato il 25/01/21 alle ore 00:09:49