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La ricerca find articoli where soggetti phrase all words 'FIRST-PRINCIPLES' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 726 riferimenti
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    1. Cortright, RD; Dumesic, JA
      Kinetics of heterogeneous catalytic reactions: Analysis of reaction schemes

      ADVANCES IN CATALYSIS, VOL 46
    2. Feng, YQ; Wang, CY; Chen, NK
      Electronic structures of nickel metal with hydrogen impurity

      SCIENCE IN CHINA SERIES E-TECHNOLOGICAL SCIENCES
    3. Yin, XL; Han, HM; Miyamoto, A
      Structure and adsorption properties of MoO3: insights from periodic density functional calculations

      JOURNAL OF MOLECULAR MODELING
    4. Cygan, RT
      Molecular modeling in mineralogy and geochemistry

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    5. Rustad, JR
      Molecular models of surface relaxation, hydroxylation, and surface charging at oxide-water interfaces

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    6. Rosso, KM
      Structure and reactivity of semiconducting mineral surfaces: Convergence of molecular modeling and experiment

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    7. Boronat, M; Zicovich-Wilson, CM; Viruela, P; Corma, A
      Influence of the local geometry of zeolite active sites and olefin size onthe stability of alkoxide intermediates

      JOURNAL OF PHYSICAL CHEMISTRY B
    8. Kato, T; Kang, SY; Xu, X; Yamabe, T
      Possible dissociative adsorption of CH3OH and CH3NH2 on Si(100)-2 x 1 surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    9. Raugei, S; Klein, ML
      Ab initio molecular dynamics investigation of the formyl cation in the superacid SbF5/HF

      JOURNAL OF PHYSICAL CHEMISTRY B
    10. Mihaleva, VV; van Santen, RA; Jansen, APJ
      A DFT study of methanol adsorption in 8T rings of chabazite

      JOURNAL OF PHYSICAL CHEMISTRY B
    11. Kandalam, AK; Blanco, MA; Pandey, R
      Theoretical study of structural and vibrational properties of Al3N3, Ga3N3, and In3N3

      JOURNAL OF PHYSICAL CHEMISTRY B
    12. Chen, ZX; Chen, Y; Jiang, YS
      DFT study on ferroelectricity of BaTiO3

      JOURNAL OF PHYSICAL CHEMISTRY B
    13. Kuo, IF; Tobias, DJ
      Electronic polarization and hydration of the dimethyl phosphate anion: An ab initio molecular dynamics study

      JOURNAL OF PHYSICAL CHEMISTRY B
    14. Hamaguchi, K; Machida, S; Nagao, M; Yasui, F; Mukai, K; Yamashita, Y; Yoshinobu, J; Kato, HS; Okuyama, H; Kawai, M; Sato, T; Iwatsuki, M
      Bonding and structure of 1,4-cyclohexadiene chemisorbed on Si(100)(2x1)

      JOURNAL OF PHYSICAL CHEMISTRY B
    15. Treesukol, P; Limtrakul, J; Truong, TN
      Adsorption of nitrogen monoxide and carbon monoxide on copper-exchanged ZSM-5: A cluster and embedded cluster study

      JOURNAL OF PHYSICAL CHEMISTRY B
    16. Braithwaite, JS; Richard, C; Catlow, A; Harding, JH; Gale, JD
      A theoretical study of lithium intercalation into V6O13 - a combined classical, quantum mechanical approach

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    17. Alfredsson, M; Catlow, CRA
      Modelling of Pd and Pt supported on the {111} and {011} surfaces of cubic-ZrO2

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    18. Pagliai, M; Raugei, S; Cardini, G; Schettino, V
      Ab-initio molecular dynamics study of the S(N)2 reaction Cl-+ClCH2CN

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    19. Willaime, F
      Impact of electronic structure calculations on the study of diffusion in metals

      ADVANCED ENGINEERING MATERIALS
    20. Cargnoni, F; Gatti, C
      Direct-space analysis of the Si-Si bonding pattern in the pi-bonded chain reconstructed Si(111)(2 x 1) surface

      THEORETICAL CHEMISTRY ACCOUNTS
    21. Payne, MC; Hytha, M; Stich, I; Gale, JD; Terakura, K
      First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst

      MICROPOROUS AND MESOPOROUS MATERIALS
    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. Katircioglu, S; Erkoc, S
      Structural and electronic properties of bare and hydrogenated silicon clusters

      PHYSICA E
    24. Eberhart, M
      A quantum description of the chemical bond

      PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICSELECTRONIC OPTICAL AND MAGNETIC PROPERTIES
    25. Roundy, D; Krenn, CR; Cohen, ML; Morris, JW
      The ideal strength of tungsten

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    26. Joos, B; Zhou, J
      The Peierls-Nabarro model and the mobility of the dislocation

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    27. Schweinfest, R; Kostlmeier, S; Ernst, F; Elsasser, C; Wagner, T; Finnis, MW
      Atomistic and electronic structure of Al/MgAl2O4 and Ag/MgAl2O4 interfaces

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    28. Arya, A; Banerjee, S; Das, GP; Dasgupta, I; Saha-Dasgupta, T; Mookerjee, A
      A first-principles thermodynamic approach to ordering in Ni-Mo alloys

      ACTA MATERIALIA
    29. Foster, AS; Hofer, WA; Shluger, AL
      Quantitative modelling in scanning probe microscopy

      CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
    30. Yamaki, J; Egashira, M; Okada, S
      Thermodynamics and phase separation of lithium intercalation materials used in lithium ion cells

      ELECTROCHEMISTRY
    31. Oison, V; Katan, C; Koenig, C
      Intramolecular electronic redistribution coupled to hydrogen bonding: An important mechanism for the "neutral-to-ionic" transition

      JOURNAL OF PHYSICAL CHEMISTRY A
    32. Sebastiani, D; Parrinello, M
      A new ab-initio approach for NMR chemical shifts in periodic systems

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. Goddard, WA; Cagin, T; Blanco, M; Vaidehi, N; Dasgupta, S; Floriano, W; Belmares, M; Kua, J; Zamanakos, G; Kashihara, S; Iotov, M; Gao, GH
      Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers

      COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
    34. Shein, IR; Medvedeva, NI; Ivanovskii, AL
      The band structures of superconducting MgB2 and the isostructural compounds CaGa2, AgB2, AuB2, ZrBe2, and HfBe2

      PHYSICS OF THE SOLID STATE
    35. Zinenko, VI; Zamkova, NG
      Lattice dynamics and statistical mechanics of the Fm3m -> I4/m structural phase transition in Rb2KInF6

      PHYSICS OF THE SOLID STATE
    36. Onopko, DE; Ryskin, AI
      Physical foundations of metastable impurity center reconstruction in semiconductors

      SEMICONDUCTORS
    37. Antonov, VN; Uba, L; Uba, S; Yaresko, AN; Perlov, AY; Nemoshkalenko, VV
      Magnetooptical spectroscopy of magnetic multilayers: Theory and experiment(A review)

      LOW TEMPERATURE PHYSICS
    38. Ochs, T; Kostlmeier, S; Elsasser, C
      Microscopic structure and bonding at the Pd/SrTiO3 (001) interface - An ab-initio local-density-functional study

      INTEGRATED FERROELECTRICS
    39. Weiss, H; Boero, M; Parrinello, M
      Car-Parrinello molecular dynamics investigation of active surfaces and Ti catalytic sites in Ziegler-Natta heterogeneous catalysis

      MACROMOLECULAR SYMPOSIA
    40. Skalli, MK; Markovits, A; Minot, C; Belmajdoub, A
      A theoretical investigation of the role of AIR(3) as cocatalyst

      CATALYSIS LETTERS
    41. Quenneville, J; Ben-Nun, M; Martinez, TJ
      Photochemistry from first principles - advances and future prospects

      JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
    42. Redfern, SE; Grimes, RW; Rawlings, RD
      The hydroxylation of t-ZrO2 surfaces

      JOURNAL OF MATERIALS CHEMISTRY
    43. Krukowski, S; Bockowski, M; Lucznik, B; Grzegory, I; Porowski, S; Suski, T; Romanowski, Z
      High-nitrogen-pressure growth of GaN single crystals: doping and physical properties

      JOURNAL OF PHYSICS-CONDENSED MATTER
    44. Faulkner, JS; Ujfalussy, B; Moghadam, N; Stocks, GM; Wang, Y
      The mathematics of the polymorphous coherent potential approximation

      JOURNAL OF PHYSICS-CONDENSED MATTER
    45. Lin, ZS; Lin, J; Wang, ZZ; Wu, YC; Ye, N; Chen, CT; Li, RK
      Theoretical calculations and predictions of the nonlinear optical coefficients of berate crystals

      JOURNAL OF PHYSICS-CONDENSED MATTER
    46. Dash, LK; Fisher, AJ
      Does Luttinger liquid behaviour survive in an atomic wire on a surface?

      JOURNAL OF PHYSICS-CONDENSED MATTER
    47. Ostapchuk, T; Petzelt, J; Zelezny, V; Kamba, S; Bovtun, V; Porokhonskyy, V; Pashkin, A; Kuzel, P; Glinchuk, MD; Bykov, IP; Gorshunov, B; Dressel, M
      Polar phonons and central mode in antiferroelectric PbZrO3 ceramics

      JOURNAL OF PHYSICS-CONDENSED MATTER
    48. Chen, NX; Shen, J; Su, XP
      Theoretical study on the phase stability, site preference, and lattice parameters for Gd(Fe,T)(12)

      JOURNAL OF PHYSICS-CONDENSED MATTER
    49. Xia, Y; Ponnambalam, V; Bhattacharya, S; Pope, AL; Poon, SJ; Tritt, TM
      Electrical transport properties of TiCoSb half-Heusler phases that exhibithigh resistivity

      JOURNAL OF PHYSICS-CONDENSED MATTER
    50. Buhl, M; Parrinello, M
      Medium effects on V-51 NMR chemical shifts: A density functional study

      CHEMISTRY-A EUROPEAN JOURNAL
    51. Hytha, M; Stich, I; Gale, JD; Terakura, K; Payne, MC
      Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites

      CHEMISTRY-A EUROPEAN JOURNAL
    52. Engler, C; Hofmann, A
      Reaction paths in concurrence: The electrochemical hydrogen reaction on GaAs(111)A- and GaAs(110)-surfaces A quantumchemical approach

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    53. Niu, Y; Wang, SY; Zhao, DL; Wang, CY
      The electronic effect of N impurity in an < 100 > edge dislocation core system in alpha-iron

      COMPUTATIONAL MATERIALS SCIENCE
    54. Shang, JX; Wang, CY; Zhao, DL
      First-principles investigation of the effect of alloying elements Ti, V ongrain boundary cohesion of FCCFe

      COMPUTATIONAL MATERIALS SCIENCE
    55. Alippi, P; Colombo, L; Ruggerone, P
      Energetics and diffusivity of atomic boron in silicon by density-functional-based tight-binding simulations

      COMPUTATIONAL MATERIALS SCIENCE
    56. Favaro, L
      Rotations of silica tetrahedrons in first oxide layer on Si(100): A quantum chemical study

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

      COMPUTATIONAL MATERIALS SCIENCE
    58. Eglitis, RI; Kotomin, EA; Borstel, G
      Quantum chemical modelling of polarons and perovskite solid solutions

      COMPUTATIONAL MATERIALS SCIENCE
    59. Fornari, M; Marzari, N; Peressi, M; Baldereschi, A
      Wannier functions characterization of floating bonds in a-Si

      COMPUTATIONAL MATERIALS SCIENCE
    60. Fen, YQ; Wang, CY
      Electronic effects of nitrogen and phosphorus on iron grain boundary cohesion

      COMPUTATIONAL MATERIALS SCIENCE
    61. Lukinskas, P; Farcasiu, D
      Theoretical study of hydrogen dissociation on dialuminum oxide clusters and aluminum-silicon-oxygen clusters, as models of extraframework aluminum species and zeolite lattice

      APPLIED CATALYSIS A-GENERAL
    62. Catellani, A; Galli, G
      Defects at the carbon terminated SiC(001) surface

      DIAMOND AND RELATED MATERIALS
    63. Lazewski, J; Parlinski, K
      Dynamical properties of pnictide ZnSnP2 from ab initio calculations

      JOURNAL OF ALLOYS AND COMPOUNDS
    64. Kamimura, H; Hamada, T; Matsuno, S; Ushio, H
      Theory of high-temperature superconductivity from electronic structure to d-wave pairing

      PHYSICA C
    65. Gurskii, Z; Krawczyk, J
      On the role of atomic thermal vibrations in binary-alloy thermodynamics

      PHYSICA B
    66. De Souza, MM; Chichkine, MP; Narayanan, EMS
      A study of fully coordinated precursors in silicon using the Ackland potential

      PHYSICA B
    67. Kawasaki, T; Katayama-Yoshida, H
      Valence control method of co-doping for the fabrication of metallic silicon from the first-principles calculations

      PHYSICA B
    68. Raupp, GB; Alexiadis, A; Hossain, MM; Changrani, R
      First-principles modeling, scaling laws and design of structured photocatalytic oxidation reactors for air purification

      CATALYSIS TODAY
    69. Tanaka, I
      Intergranular glassy films in ceramics

      JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
    70. Oku, T
      Direct analysis of atomic structures of advanced ceramics by high-resolution electron microscopy

      JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
    71. Uchimoto, Y; Sawada, H; Yao, T
      Changes in electronic structure by Li ion deintercalation in LiCoO2 from cobalt L-edge and oxygen K-edge XANES

      JOURNAL OF SYNCHROTRON RADIATION
    72. Nobili, F; Croce, F; Scrosati, B; Marassi, R
      Electronic and electrochemical properties of LixNi1-yCoyO2 cathodes studied by impedance spectroscopy

      CHEMISTRY OF MATERIALS
    73. Benedek, R; Vaughey, JT; Thackeray, MM; Yang, LH; Prasad, R
      First-principles calculations for Li insertion into InSb

      JOURNAL OF POWER SOURCES
    74. Yamaki, J; Egashira, M; Okada, S
      Voltage prediction from Coulomb potential created by atoms of spinel LiMn2O4 cathode active material for Li ion cells

      JOURNAL OF POWER SOURCES
    75. Van der Ven, A; Ceder, G
      Lithium diffusion mechanisms in layered intercalation compounds

      JOURNAL OF POWER SOURCES
    76. Madhavi, S; Rao, GVS; Chowdari, BVR; Li, SFY
      Effect of aluminium doping on cathodic behaviour of LiNi0.7Co0.3O2

      JOURNAL OF POWER SOURCES
    77. Wang, YX; Zhong, WL; Wang, CL; Zhang, PL
      Theoretical study on the fine structure of PbFe0.5Nb0.5O3

      PHYSICS LETTERS A
    78. Kim, IG; Lee, JI
      Magnetism of stepped Ni(001) surface

      JOURNAL OF THE KOREAN PHYSICAL SOCIETY
    79. Demkov, AA
      Investigating alternative gate dielectrics: A theoretical approach

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    80. Wang, HQ; Zheng, JC; Wee, ATS; Huan, CHA
      Study of electronic properties and bonding configuration at the BN/SiC interface

      JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
    81. Hama, J; Suito, K
      Thermoelastic model of minerals: application to Al2O3

      PHYSICS AND CHEMISTRY OF MINERALS
    82. Medvedeva, JE; Anisimov, VI; Korotin, MA; Mryasov, ON; Freeman, AJ
      Coulomb correlation and magnetic ordering in double-layered manganites: LaSr2Mn2O7

      JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
    83. Chen, ZX; Liu, CG; Chen, Y; Jiang, YS
      Theoretical investigation on BaTiO3 with periodic density functional theory BLYP method

      CHEMICAL PHYSICS
    84. Reis, H; Raptis, SG; Papadopoulos, MG
      Electrostatic calculation of linear and non-linear optical properties of ice Ih, II, IX and VIII

      CHEMICAL PHYSICS
    85. Willaime, F
      Impact of electronic structure calculations on study of diffusion in metals

      MATERIALS SCIENCE AND TECHNOLOGY
    86. Wang, YX; Zhong, WL; Wang, CL; Zhang, PL
      An electronic structure of ferroelectric PbZr0.5Ti0.5O3

      CHINESE PHYSICS LETTERS
    87. Seshadri, R
      Visualizing lone pairs in compounds containing heavier congeners of the carbon and nitrogen group elements

      PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES
    88. Zhou, G; Duan, WH; Gu, BL
      Electronic structure of carbon nanotube in the growth

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    89. Noguera, C
      Insulating oxides in low dimensionality: A theoretical review

      SURFACE REVIEW AND LETTERS
    90. Held, K; Nekrasov, IA; Blumer, N; Anisimov, VI; Vollhardt, D
      Realistic modeling of strongly correlated electron systems: An introduction to the LDA plus DMFT approach

      INTERNATIONAL JOURNAL OF MODERN PHYSICS B
    91. LaBella, VP; Ding, Z; Bullock, DW; Emery, C; Thibado, PM
      A union of the real-space and reciprocal-space view of the GaAs(001) surface

      INTERNATIONAL JOURNAL OF MODERN PHYSICS B
    92. Nelson, CE; Elam, JW; Tolbert, MA; George, SM
      H2O and HCl adsorption on single crystal alpha-Al2O3(0001) at stratospheric temperatures

      APPLIED SURFACE SCIENCE
    93. Higai, S; Ohno, T; Sasaki, T
      A first-principles study on initial processes of a Ni adatom on the H-terminated Si(001)-(2 x 1) surface

      APPLIED SURFACE SCIENCE
    94. Ono, K; Yeom, HW; Horiba, K; Oh, JH; Nakazono, S; Kihara, T; Nakamura, K; Mano, T; Mizuguchi, M; Oshima, M; Aiura, Y; Kakizaki, A
      Automated angle-scanning photoemission end-station with molecular beam epitaxy at KEK-PF BL-1C

      NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT
    95. Bongiorno, A; Pasquarello, A
      Oxygen species in SiO2: a first-principles investigation

      MICROELECTRONIC ENGINEERING
    96. Kageshima, H; Uematsu, M; Shiraishi, K
      Theory of thermal Si oxide growth rate taking into account interfacial Si emission effects

      MICROELECTRONIC ENGINEERING
    97. Yildirim, T; Reisner, B; Udovic, TJ; Neumann, DA
      The combined neutron scattering and first-principles study of solid state protonic conductors

      SOLID STATE IONICS
    98. Carrier, P; Lewis, LJ; Dharma-Wardana, MWC
      Electron confinement and optical enhancement in Si/SiO2 superlattices - art. no. 195330

      PHYSICAL REVIEW B
    99. Chadi, DJ
      Intrinsic and H-induced defects at Si-SiO interfaces - art. no. 195403

      PHYSICAL REVIEW B
    100. Kouba, R; Taga, A; Ambrosch-Draxl, C; Nordstrom, L; Johansson, B
      Phonons and electron-phonon interaction by linear-response theory within the LAPW method - art. no. 184306

      PHYSICAL REVIEW B


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Documento generato il 16/01/21 alle ore 10:47:07