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    1. Gonzalez-Lebrero, MC; Turjanski, AG; Olabe, JA; Estrin, DA
      Structure, solvation, and bonding in pentacyano(L)ferrate(II) ions (L=aliphatic amine): a density functional study

      JOURNAL OF MOLECULAR MODELING
    2. Bureau, C; Doneux, C; Charlier, J; Anthoine, JL; Chong, DP
      Ring hydrolysis in the electro-oxidation of pyrrolidone analogues

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    3. Sankar, G; Thomas, JM; Catlow, CRA; Barker, CM; Gleeson, D; Kaltsoyannis, N
      The three-dimensional structure of the titanium-centered active site during steady-state catalytic epoxidation of alkenes

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Jacob, T; Fricke, B; Anton, J; Varga, S; Bastug, T; Fritzsche, S; Sepp, WD
      Cluster-embedding method to simulate large cluster and surface problems

      EUROPEAN PHYSICAL JOURNAL D
    5. Muller, T
      A silyl cation with a three-center Si-H-Si bond

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    6. O'Doherty, T; Jolly, AJ; Bates, CJ
      Analysis of a bayonet tube heat exchanger

      APPLIED THERMAL ENGINEERING
    7. Kang, WP; Fisher, T; Davidson, JL
      Diamond microemitters - The new frontier of electron field emissions and beyond

      NEW DIAMOND AND FRONTIER CARBON TECHNOLOGY
    8. Freeman, F; Kasner, ML; Hehre, WJ
      An ab initio theory and density functional theory (DFT) study of conformers of tetrahydro-2H-pyran

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. 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
    10. Sanders, LK; Oldfield, E
      Theoretical investigation of F-19 NMR chemical shielding tensors in fluorobenzenes

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Heine, T; Goursot, A; Seifert, G; Webert, J
      Performance of DFT for Si-29 NMR chemical shifts of silanes

      JOURNAL OF PHYSICAL CHEMISTRY A
    12. Tong, XM; Chu, SI
      Multiphoton ionization and high-order harmonic generation of He, Ne, and Ar atoms in intense pulsed laser fields: Self-interaction-free time-dependent density-functional theoretical approach - art. no. 013417

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

      PHYSICAL REVIEW A
    14. Chu, X; Chu, SI
      Self-interaction-free time-dependent density-functional theory for molecular processes in strong fields: High-order harmonic generation of H-2 in intense laser fields - art. no. 023411

      PHYSICAL REVIEW A
    15. Podurets, KM; Shilstein, SS
      Measurement of the domain wall thickness in silicon iron using the adiabatic spin-flip effect on neutron refraction

      PHYSICA B
    16. Pettersson, LGM; Nilsson, A; Myneni, S; Luo, Y; Nyberg, M; Cavalleri, M; Ojamae, L; Naslund, LA; Ogasawara, H; Odelius, M; Pelmenschikov, A
      Electronic structure effects from hydrogen bonding in the liquid phase andin chemisorption: an integrated theory and experimental effort

      JOURNAL OF SYNCHROTRON RADIATION
    17. Law, BE; Goldstein, AH; Anthoni, PM; Unsworth, MH; Panek, JA; Bauer, MR; Fracheboud, JM; Hultman, N
      Carbon dioxide and water vapor exchange by young and old ponderosa pine ecosystems during a dry summer

      TREE PHYSIOLOGY
    18. Chen, HS; Niu, JZ; Xia, CG; Li, SB
      An MO study on Na-Mninteraction in Na-W-Mn/SiO2 catalyst

      ACTA CHIMICA SINICA
    19. Hainzl, C; Seiringer, R
      Bounds on one-dimensional exchange energies with application to lowest Landau band quantum mechanics

      LETTERS IN MATHEMATICAL PHYSICS
    20. Wang, F; Hong, GY; Li, LM
      The error due to neglecting the core spin-orbit splitting in valence ZORA calculations with frozen core approximation and its elimination

      CHEMICAL PHYSICS
    21. Kenyon, AJ; Chryssou, CE; Pitt, CW; Iwayama, TS; Hole, DE
      Flashlamp pumping of erbium-doped silicon nanoclusters

      APPLIED ORGANOMETALLIC CHEMISTRY
    22. 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
    23. Luo, XZ; Zhang, P; Lin, MH
      Energy exchange process in two-longitudinal-mode optically pumped submillimeter wave laser

      INTERNATIONAL JOURNAL OF INFRARED AND MILLIMETER WAVES
    24. Lacaze-Dufaure, C; Mineva, T; Russo, N
      On the interaction of Mo and Mo-2 with NH3, C2H4, and C3H6

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    25. Law, BE; Van Tuyl, S; Cescatti, A; Baldocchi, DD
      Estimation of leaf area index in open-canopy ponderosa pine forests at different successional stages and management regimes in Oregon

      AGRICULTURAL AND FOREST METEOROLOGY
    26. Baldocchi, D; Falge, E; Wilson, K
      A spectral analysis of biosphere-atmosphere trace gas flux densities and meteorological variables across hour to multi-year time scales

      AGRICULTURAL AND FOREST METEOROLOGY
    27. Visentin, T; Cezard, C; Weck, G; Kochanski, E; Padel, L
      Fast approximation of the first-order intermolecular interaction energy: ab initio calculations using biorthogonal orbitals

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    28. Zhou, ZY; Xing, YM; Gao, HW
      Studies on the bond-breaking reaction of the CH3-X bond for DFT calculations in electron transfer

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    29. 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
    30. Finocchi, F; Goniakowski, J
      Interaction of a water molecule with the oxygen vacancy on the MgO(100) surface - art. no. 125426

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

      PHYSICAL REVIEW B
    32. Budde, M; Cheney, CP; Lupke, G; Tolk, NH; Feldman, LC
      Vibrational dynamics of bond-center hydrogen in crystalline silicon - art.no. 195203

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

      PHYSICAL REVIEW B
    34. Jiang, TF; Tong, XM; Chu, SI
      Self-interaction-free density-functional theoretical study of the electronic structure of spherical and vertical quantum dots - art. no. 045317

      PHYSICAL REVIEW B
    35. 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
    36. Jacob, T; Geschke, D; Fritzsche, S; Sepp, WD; Fricke, B; Anton, J; Varga, S
      Adsorption on surfaces simulated by an embedded cluster approach within the relativistic density functional theory

      SURFACE SCIENCE
    37. Damin, A; Dovesi, R; Zecchina, A; Ugliengo, P
      CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study

      SURFACE SCIENCE
    38. Chermette, H; Rogemond, F; El Beqqali, O; Paul, JF; Donnet, C; Martin, JM; Le Mogne, T
      Lubricating properties of molybdenum disulphur: a density functional theory study

      SURFACE SCIENCE
    39. Ullrich, CA; Kohn, W
      Kohn-Sham theory for ground-state ensembles - art. no. 093001

      PHYSICAL REVIEW LETTERS
    40. Vaidman, L
      Are interaction-free measurements interaction free?

      OPTICS AND SPECTROSCOPY
    41. Handy, NC; Cohen, AJ
      Left-right correlation energy

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

      MOLECULAR PHYSICS
    43. 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
    44. Inoue, J; Honda, M; Kawashima, M
      Air mass transformation processes over the southwestern region of the ice-covered Sea of Okhotsk during cold air outbreaks

      JOURNAL OF THE METEOROLOGICAL SOCIETY OF JAPAN
    45. San Jose, JJ; Meirelles, ML; Bracho, R; Nikonova, N
      A comparative analysis of the flooding and fire effects on the energy exchange in a wetland community (Morichal) of the Orinoco Llanos

      JOURNAL OF HYDROLOGY
    46. Hirata, S; Ivanov, S; Grabowski, I; Bartlett, RJ; Burke, K; Talman, JD
      Can optimized effective potentials be determined uniquely?

      JOURNAL OF CHEMICAL PHYSICS
    47. Grozema, FC; Telesca, R; Jonkman, HT; Siebbeles, LDA; Snijders, JG
      Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory

      JOURNAL OF CHEMICAL PHYSICS
    48. Liao, MS; Scheiner, S
      Electronic structure and bonding in metal phthalocyanines, Metal=Fe, Co, Ni, Cu, Zn, Mg

      JOURNAL OF CHEMICAL PHYSICS
    49. Geremia, JM; Rabitz, H; Rosenthal, C
      Constructing global functional maps between molecular potentials and quantum observables

      JOURNAL OF CHEMICAL PHYSICS
    50. Tsuneda, T; Kamiya, M; Morinaga, N; Hirao, K
      A transversing connection between density functionals

      JOURNAL OF CHEMICAL PHYSICS
    51. Belanzoni, P; van Lenthe, E; Baerends, EJ
      An evaluation of the density functional approach in the zero order regularapproximation for relativistic effects: Magnetic interactions in small metal compounds

      JOURNAL OF CHEMICAL PHYSICS
    52. 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
    53. Andrae, D; Brodbeck, R; Hinze, J
      Examination of several density functionals in numerical Kohn-Sham calculations for atoms

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    54. Shapley, WA; Chong, DP
      PW86-PW91 density functional calculation of vertical ionization potentials: Some implications for present-day functionals

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    55. Lebrero, MCG; Scherlis, DA; Estiu, GL; Olabe, JA; Estrin, DA
      Theoretical investigation on the electronic structure of pentacyano(L)ferrate(II) complexes with NO+, NO, and NO- ligands. Redox interconversion, protonation, and cyanide-releasing reactions

      INORGANIC CHEMISTRY
    56. Nekovee, M; Pitarke, JM
      Recent progress in the computational many-body theory of metal surfaces

      COMPUTER PHYSICS COMMUNICATIONS
    57. Tang, KT; Toennies, JP; Yiu, CL
      New insight into exchange energy of covalent chemical bonds

      JOURNAL OF THE CHINESE CHEMICAL SOCIETY
    58. Kurita, N; Sekino, H
      Ab initio and DFT studies for accurate description of van der Waals interaction between He atoms

      CHEMICAL PHYSICS LETTERS
    59. Friedberg, R; Lee, TD; Zhao, WQ
      A new method to derive low-lying N-dimensional quantum wave functions by quadratures along a single trajectory

      ANNALS OF PHYSICS
    60. Mylvaganam, K; Bacskay, GB; Hush, NS
      Protonation-induced paramagnetism. Structures and stabilities of six- and seven-coordinate complexes of Os(II) in singlet and triplet states: A density functional study

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    61. Inoue, S; Bjork, G
      Experimental demonstration of exposure-free imaging and contrast amplification

      JOURNAL OF OPTICS B-QUANTUM AND SEMICLASSICAL OPTICS
    62. Moore, EA; Johnson, C; Mortimer, M; Wigglesworth, C
      A comparison of ab initio cluster and periodic calculations of the electric field gradient at sodium in NaNO2

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    63. Kamieniska-Trela, K; Kania, L; Bernatowicz, P; Bechcicka, M; Kaczmarek, L; Wojcik, J
      Estimation of the total range of (1)J(CC) couplings in heterocyclic compounds: pyridines and their N-oxides, the experimental and DFT studies

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    64. Chapin, FS; McGuire, AD; Randerson, J; Pielke, R; Baldocchi, D; Hobbie, SE; Roulet, N; Eugster, W; Kasischke, E; Rastetter, EB; Zimov, SA; Running, SW
      Arctic and boreal ecosystems of western North America as components of theclimate system

      GLOBAL CHANGE BIOLOGY
    65. Csanyi, G; Arias, TA
      Tensor product expansions for correlation in quantum many-body systems

      PHYSICAL REVIEW B
    66. Gregerson, LN; Siegel, JS; Baldridge, KK
      Ab initio computational study of environmentally harmful gasoline additives: Methyl tert-butyl ether and analogues

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Mitchell, JBO; Price, SL
      A systematic nonempirical method of deriving model intermolecular potentials for organic molecules: Application to amides

      JOURNAL OF PHYSICAL CHEMISTRY A
    68. Russo, N; Toscano, M; Grand, A; Mineva, T
      Proton affinity and protonation sites of aniline. Energetic behavior and density functional reactivity indices

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Wei, DQ; Proynov, EI; Milet, A; Salahub, DR
      Solvation of the hydroxide anion: A combined DFT and molecular dynamics study

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. van Lenthe, E; van der Avoird, A; Hagen, WR; Reijerse, EJ
      Density functional calculations of g-tensors of low-spin iron(I) and iron(III) porphyrins

      JOURNAL OF PHYSICAL CHEMISTRY A
    71. Potting, S; Lee, ES; Schmitt, W; Rumyantsev, I; Mohring, B; Meystre, P
      Quantum coherence and interaction-free measurements - art. no. 060101

      PHYSICAL REVIEW A
    72. Seidl, M; Perdew, JP; Kurth, S
      Density functionals for the strong-interaction limit - art. no. 012502

      PHYSICAL REVIEW A
    73. Cao, XY; Hong, GY; Wang, DX; Li, LM; Xu, GX
      Density Functional Theory (DFT) studies on the ground state of NO3((2)A '(2)) radical and the first triplet state of NO3+ cation

      CHINESE JOURNAL OF CHEMISTRY
    74. Pollack, L; Perdew, JP
      Evaluating density functional performance for the quasi-two-dimensional electron gas

      JOURNAL OF PHYSICS-CONDENSED MATTER
    75. Ostanin, SA; Trubitsin, VY; Savrasov, SY; Alouani, M; Dreysse, H
      Calculated Nb superconducting transition temperature under hydrostatic pressure

      COMPUTATIONAL MATERIALS SCIENCE
    76. Ostanin, SA; Trubitsin, VY; Savrasov, SY; Alouani, M; Dreysse, H
      Calculated Nb superconducting transition temperature under hydrostatic pressure

      HIGH PRESSURE RESEARCH
    77. Munro, DS; Bellisario, LM; Verseghy, DL
      Measuring and modelling the seasonal climatic regime of a temperate woodedwetland

      ATMOSPHERE-OCEAN
    78. Nakamura, K; Miyata, T; Nakamura, K; Yamada, K; Katayama, H; Nagano, Y; Ohgaki, K
      Study on heat-energy exchange media of Kalina cycle high-pressure and high-temperature vapor-liquid equilibria for the binary mixtures containing perfluorobenzene

      KAGAKU KOGAKU RONBUNSHU
    79. Briddon, PR; Jones, R
      LDA calculations using a basis of Gaussian orbitals

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    80. Plashkevych, O; Agren, H; Karlsson, L; Pettersson, LGM
      Calculations of valence electron binding energies using Kohn-Sham theory and transition potentials

      JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
    81. de Esch, IJP; Timmerman, H; Menge, WMPB; Nederkoorn, PHJ
      A qualitative model for the histamine H-3 receptor explaining agonistic and antagonistic activity simultaneously

      ARCHIV DER PHARMAZIE
    82. Li, HS; Yang, QZ; Qiao, YZ
      Spin reorientation of Er(Fe, Mo)(12) compounds

      JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
    83. Zanchini, C
      Silylcyanides and silylisocyanides: a comparative theoretical study

      CHEMICAL PHYSICS
    84. Drew, MGB; Farrell, D; Morgan, GG; McKee, V; Nelson, J
      d(10) cations within triple-helical cryptand hosts; a structural and modelling study

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    85. Auner, N; Grobe, J; Muller, T; Rahmann, HW
      Transient silenes and their dimethyl-d(6) ether donor complexes from the gas-phase pyrolysis of siletanes

      ORGANOMETALLICS
    86. Nussear, KE; Simandle, ET; Tracy, CR
      Misconceptions about colour, infrared radiation, and energy exchange between animals and their environments

      HERPETOLOGICAL JOURNAL
    87. Denmead, OT; Harper, LA; Sharpe, RR
      Identifying sources and sinks of scalars in a corn canopy with inverse Lagrangian dispersion analysis I. Heat

      AGRICULTURAL AND FOREST METEOROLOGY
    88. Freeman, F; Hehre, WJ
      An ab initio molecular orbital theory and density functional theory study of the conformational free energies of methyltetrahydro-2H-thiopyrans

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    89. Gill, PMW; Lee, AM; Nair, N; Adamson, RD
      Insights from Coulomb and exchange intracules

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    90. Gaspar, R
      Concerning an approximation of the Hartree-Fock potential by a universal potential function

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    91. Lopez-Boada, R; Pino, R; Ludena, EV
      Locality of the exchange energy functional

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    92. Gritsenko, OV; Cordero, NA; Rubio, A; Alonso, JA
      New perspectives of the weighted spin-density approximation: gradient corrections and the valence-only approach

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    93. Kurth, S
      Exchange-correlation energy of the non-uniformly scaled hydrogen atom

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    94. De Luca, G; Marino, T; Mineva, T; Russo, N; Toscano, M
      Conformational behaviour of 1,4-dihydronicotinamide and protonated nicotinamide in vacuo and in solvent: a density functional study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    95. Trail, JR; Bird, DM
      Density-functional embedding using a plane-wave basis

      PHYSICAL REVIEW B
    96. Giordano, L; Goniakowski, J; Suzanne, J
      Reversibility of water dissociation on the MgO (100) surface

      PHYSICAL REVIEW B
    97. Cho, JH; Park, JM; Kim, KS
      Influence of intermolecular hydrogen bonding on water dissociation at the MgO(001) surface

      PHYSICAL REVIEW B
    98. Rydberg, H; Lundqvist, BI; Langreth, DC; Dion, M
      Tractable nonlocal correlation density functionals for flat surfaces and slabs

      PHYSICAL REVIEW B
    99. Beringer, J; Tapper, NJ
      The influence of subtropical cold fronts on the surface energy balance of a semi-arid site

      JOURNAL OF ARID ENVIRONMENTS
    100. de Vries, RY; Feil, D; Tsirelson, VG
      Extracting charge density distributions from diffraction data: a model study on urea

      ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE


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Documento generato il 31/05/20 alle ore 10:32:10