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- 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*

- Bureau, C; Doneux, C; Charlier, J; Anthoine, JL; Chong, DP

Ring hydrolysis in the electro-oxidation of pyrrolidone analogues*JOURNAL OF ELECTROANALYTICAL CHEMISTRY*

- 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*

- 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*

- Muller, T

A silyl cation with a three-center Si-H-Si bond*ANGEWANDTE CHEMIE-INTERNATIONAL EDITION*

- O'Doherty, T; Jolly, AJ; Bates, CJ

Analysis of a bayonet tube heat exchanger*APPLIED THERMAL ENGINEERING*

- Kang, WP; Fisher, T; Davidson, JL

Diamond microemitters - The new frontier of electron field emissions and beyond*NEW DIAMOND AND FRONTIER CARBON TECHNOLOGY*

- 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*

- 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*

- Sanders, LK; Oldfield, E

Theoretical investigation of F-19 NMR chemical shielding tensors in fluorobenzenes*JOURNAL OF PHYSICAL CHEMISTRY A*

- Heine, T; Goursot, A; Seifert, G; Webert, J

Performance of DFT for Si-29 NMR chemical shifts of silanes*JOURNAL OF PHYSICAL CHEMISTRY A*

- 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*

- Qian, ZX; Sahni, V

Sum rules and properties in time-dependent density-functional theory - art. no. 042508*PHYSICAL REVIEW A*

- 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*

- Podurets, KM; Shilstein, SS

Measurement of the domain wall thickness in silicon iron using the adiabatic spin-flip effect on neutron refraction*PHYSICA B*

- 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*

- 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*

- Chen, HS; Niu, JZ; Xia, CG; Li, SB

An MO study on Na-Mninteraction in Na-W-Mn/SiO2 catalyst*ACTA CHIMICA SINICA*

- Hainzl, C; Seiringer, R

Bounds on one-dimensional exchange energies with application to lowest Landau band quantum mechanics*LETTERS IN MATHEMATICAL PHYSICS*

- 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*

- Kenyon, AJ; Chryssou, CE; Pitt, CW; Iwayama, TS; Hole, DE

Flashlamp pumping of erbium-doped silicon nanoclusters*APPLIED ORGANOMETALLIC CHEMISTRY*

- 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*

- 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*

- Lacaze-Dufaure, C; Mineva, T; Russo, N

On the interaction of Mo and Mo-2 with NH3, C2H4, and C3H6*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- 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*

- 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*

- 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*

- 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*

- 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*

- Finocchi, F; Goniakowski, J

Interaction of a water molecule with the oxygen vacancy on the MgO(100) surface - art. no. 125426*PHYSICAL REVIEW B*

- Sottile, F; Ballone, P

Fixed-node diffusion Monte Carlo computations for closed-shell jellium spheres - art. no. 045105*PHYSICAL REVIEW B*

- 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*

- Pitarke, JM; Eguiluz, AG

Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations - art. no. 045116*PHYSICAL REVIEW B*

- 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*

- 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*

- 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*

- 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*

- 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*

- Ullrich, CA; Kohn, W

Kohn-Sham theory for ground-state ensembles - art. no. 093001*PHYSICAL REVIEW LETTERS*

- Vaidman, L

Are interaction-free measurements interaction free?*OPTICS AND SPECTROSCOPY*

- Handy, NC; Cohen, AJ

Left-right correlation energy*MOLECULAR PHYSICS*

- Cremer, D

Density functional theory: coverage of dynamic and non-dynamic electron correlation effects*MOLECULAR PHYSICS*

- 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*

- 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*

- 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*

- Hirata, S; Ivanov, S; Grabowski, I; Bartlett, RJ; Burke, K; Talman, JD

Can optimized effective potentials be determined uniquely?*JOURNAL OF CHEMICAL PHYSICS*

- 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*

- Liao, MS; Scheiner, S

Electronic structure and bonding in metal phthalocyanines, Metal=Fe, Co, Ni, Cu, Zn, Mg*JOURNAL OF CHEMICAL PHYSICS*

- Geremia, JM; Rabitz, H; Rosenthal, C

Constructing global functional maps between molecular potentials and quantum observables*JOURNAL OF CHEMICAL PHYSICS*

- Tsuneda, T; Kamiya, M; Morinaga, N; Hirao, K

A transversing connection between density functionals*JOURNAL OF CHEMICAL PHYSICS*

- 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*

- 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*

- Andrae, D; Brodbeck, R; Hinze, J

Examination of several density functionals in numerical Kohn-Sham calculations for atoms*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Shapley, WA; Chong, DP

PW86-PW91 density functional calculation of vertical ionization potentials: Some implications for present-day functionals*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- 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*

- Nekovee, M; Pitarke, JM

Recent progress in the computational many-body theory of metal surfaces*COMPUTER PHYSICS COMMUNICATIONS*

- Tang, KT; Toennies, JP; Yiu, CL

New insight into exchange energy of covalent chemical bonds*JOURNAL OF THE CHINESE CHEMICAL SOCIETY*

- Kurita, N; Sekino, H

Ab initio and DFT studies for accurate description of van der Waals interaction between He atoms*CHEMICAL PHYSICS LETTERS*

- 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*

- 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*

- Inoue, S; Bjork, G

Experimental demonstration of exposure-free imaging and contrast amplification*JOURNAL OF OPTICS B-QUANTUM AND SEMICLASSICAL OPTICS*

- 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*

- 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*

- 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*

- Csanyi, G; Arias, TA

Tensor product expansions for correlation in quantum many-body systems*PHYSICAL REVIEW B*

- 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*

- Mitchell, JBO; Price, SL

A systematic nonempirical method of deriving model intermolecular potentials for organic molecules: Application to amides*JOURNAL OF PHYSICAL CHEMISTRY A*

- 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*

- 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*

- 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*

- Potting, S; Lee, ES; Schmitt, W; Rumyantsev, I; Mohring, B; Meystre, P

Quantum coherence and interaction-free measurements - art. no. 060101*PHYSICAL REVIEW A*

- Seidl, M; Perdew, JP; Kurth, S

Density functionals for the strong-interaction limit - art. no. 012502*PHYSICAL REVIEW A*

- 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*

- Pollack, L; Perdew, JP

Evaluating density functional performance for the quasi-two-dimensional electron gas*JOURNAL OF PHYSICS-CONDENSED MATTER*

- Ostanin, SA; Trubitsin, VY; Savrasov, SY; Alouani, M; Dreysse, H

Calculated Nb superconducting transition temperature under hydrostatic pressure*COMPUTATIONAL MATERIALS SCIENCE*

- Ostanin, SA; Trubitsin, VY; Savrasov, SY; Alouani, M; Dreysse, H

Calculated Nb superconducting transition temperature under hydrostatic pressure*HIGH PRESSURE RESEARCH*

- Munro, DS; Bellisario, LM; Verseghy, DL

Measuring and modelling the seasonal climatic regime of a temperate woodedwetland*ATMOSPHERE-OCEAN*

- 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*

- Briddon, PR; Jones, R

LDA calculations using a basis of Gaussian orbitals*PHYSICA STATUS SOLIDI B-BASIC RESEARCH*

- 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*

- 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*

- Li, HS; Yang, QZ; Qiao, YZ

Spin reorientation of Er(Fe, Mo)(12) compounds*JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS*

- Zanchini, C

Silylcyanides and silylisocyanides: a comparative theoretical study*CHEMICAL PHYSICS*

- 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*

- 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*

- Nussear, KE; Simandle, ET; Tracy, CR

Misconceptions about colour, infrared radiation, and energy exchange between animals and their environments*HERPETOLOGICAL JOURNAL*

- 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*

- 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*

- Gill, PMW; Lee, AM; Nair, N; Adamson, RD

Insights from Coulomb and exchange intracules*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Gaspar, R

Concerning an approximation of the Hartree-Fock potential by a universal potential function*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Lopez-Boada, R; Pino, R; Ludena, EV

Locality of the exchange energy functional*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- 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*

- Kurth, S

Exchange-correlation energy of the non-uniformly scaled hydrogen atom*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- 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*

- Trail, JR; Bird, DM

Density-functional embedding using a plane-wave basis*PHYSICAL REVIEW B*

- Giordano, L; Goniakowski, J; Suzanne, J

Reversibility of water dissociation on the MgO (100) surface*PHYSICAL REVIEW B*

- Cho, JH; Park, JM; Kim, KS

Influence of intermolecular hydrogen bonding on water dissociation at the MgO(001) surface*PHYSICAL REVIEW B*

- Rydberg, H; Lundqvist, BI; Langreth, DC; Dion, M

Tractable nonlocal correlation density functionals for flat surfaces and slabs*PHYSICAL REVIEW B*

- Beringer, J; Tapper, NJ

The influence of subtropical cold fronts on the surface energy balance of a semi-arid site*JOURNAL OF ARID ENVIRONMENTS*

- 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