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- Sanchez, VD

Searching for a solution to the automatic RBF network design problem*NEUROCOMPUTING*

- Liang, YC; Feng, DP; Lee, HP; Lim, SP; Lee, KH

Successive approximation training algorithm for feedforward neural networks*NEUROCOMPUTING*

- Gao, JB; Gunn, SR; Harris, CJ; Brown, M

A probabilistic framework for SVM regression and error bar estimation*MACHINE LEARNING*

- Amoura, AK; Bampis, E; Kenyon, C; Manoussakis, Y

Scheduling independent multiprocessor tasks*ALGORITHMICA*

- Andrews, M; Bender, MA; Zhang, L

New algorithms for disk scheduling*ALGORITHMICA*

- Goldreich, O; Ron, D

Property testing in bounded degree graphs*ALGORITHMICA*

- Gordon, Y; Maiorov, V; Meyer, M; Reisner, S

On the best approximation by ridge functions in the uniform norm*CONSTRUCTIVE APPROXIMATION*

- Davydov, O; Schumaker, LL

On stable local bases for bivariate polynomial spline spaces*CONSTRUCTIVE APPROXIMATION*

- Horng, JH; Li, JT

An automatic and efficient dynamic programming algorithm for polygonal approximation of digital curves*PATTERN RECOGNITION LETTERS*

- Wang, DP

A new algorithm for fittings a rectilinear x-monotone curve to a set of points in the plane*PATTERN RECOGNITION LETTERS*

- Mischler, C; Baschnagel, J; Dasgupta, S; Binder, K

Structure and dynamics of thin polymer films: a case study with the bond-fluctuation model*POLYMER*

- Striolo, A; Bratko, D; Prausnitz, JM

Pair-wise additivity for potentials of mean force in dilute polymer solutions*POLYMER*

- Han, B; Jia, RQ

Quincunx fundamental refinable functions and quincunx biorthogonal wavelets*MATHEMATICS OF COMPUTATION*

- Belafhal, A; Ibnchaikh, M; Nassim, K

Scattering amplitude of absorbing and nonabsorbing spheroidal particles inthe WKB approximation*JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER*

- Kwon, OH; Chwa, KY

Approximation algorithms for general parallel task scheduling*INFORMATION PROCESSING LETTERS*

- Naito, K

Recurrent dimensions of quasi-periodic solutions for nonlinear evolution equations*TRANSACTIONS OF THE AMERICAN MATHEMATICAL SOCIETY*

- Karki, BB; Stixrude, L; Wentzcovitch, RM

High-pressure elastic properties of major materials of Earth's mantle fromfirst principles*REVIEWS OF GEOPHYSICS*

- Abspoel, SJ; Etman, LFP; Vervoort, J; van Rooij, RA; Schoofs, AJG; Rooda, JE

Simulation based optimization of stochastic systems with integer design variables by sequential multipoint linear approximation*STRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATION*

- Marklund, PO; Nilsson, L

Optimization of a car body component subjected to side impact*STRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATION*

- Stupkiewicz, S

Approximate response sensitivities for nonlinear problems in explicit dynamic formulation*STRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATION*

- 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*

- Oldham, KB; Bond, AM

How valid is the electroneutrality approximation in the theory of steady-state voltammetry?*JOURNAL OF ELECTROANALYTICAL CHEMISTRY*

- Kuznetsov, AM; Sokolov, VV; Ulstrup, J

A semiclassical theory of electron transfer reactions in Condon approximation and beyond*JOURNAL OF ELECTROANALYTICAL CHEMISTRY*

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

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

- Rajendran, L; Ananthi, SP

Transient chronoamperometric current response at hemispheroidal ultramicroelectrodes*JOURNAL OF ELECTROANALYTICAL CHEMISTRY*

- Amatore, C; Szunerits, S; Thouin, L; Warkocz, JS

The real meaning of Nernst's steady diffusion layer concept under non-forced hydrodynamic conditions. A simple model based on Levich's seminal view of convection*JOURNAL OF ELECTROANALYTICAL CHEMISTRY*

- Fawcett, WR

Examination of the role of ion size in determining double layer propertieson the basis of a generalized mean spherical approximation*JOURNAL OF ELECTROANALYTICAL CHEMISTRY*

- Kowalski, KG; Hutmacher, MM

Efficient screening of covariates in population models using Wald's approximation to the likelihood ratio test*JOURNAL OF PHARMACOKINETICS AND PHARMACODYNAMICS*

- Bank, RE; Jimack, PK

A new parallel domain decomposition method for the adaptive finite elementsolution of elliptic partial differential equations*CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE*

- Guo, WH; Li, WJ; Huang, YZ

Computation of resonant frequencies and quality factors of cavities by FDTD technique and Pade approximation*IEEE MICROWAVE AND WIRELESS COMPONENTS LETTERS*

- Sherman, DM

Quantum chemistry and classical simulations of metal complexes in aqueous solutions*MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES*

- Stixrude, L

First principles theory of mantle and core phases*MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES*

- Ganesh, M; Sheen, D

A naturally parallelizable computational method for inhomogeneous parabolic problems*CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES*

- Cramer, CJ; Kormos, BL; Seierstad, M; Sherer, EC; Winget, P

Biradical and zwitterionic cyclizations of oxy-substituted enyne-allenes*ORGANIC LETTERS*

- Rovira, C; Novoa, JJ

A first-principles computation of the low-energy polymorphic forms of the acetic acid crystal. A test of the atom-atom force field predictions*JOURNAL OF PHYSICAL CHEMISTRY B*

- Neurock, M; Zhang, XY; Olken, M; Jones, M; Hickman, D; Calverley, T; Gulotty, R

A first-principle analysis of ethylene chemisorption on copper chloride clusters*JOURNAL OF PHYSICAL CHEMISTRY B*

- Berthomieu, D; Krishnamurty, S; Coq, B; Delahay, G; Goursot, A

Theoretical modeling of a copper site in a Cu(II)-Y zeolite*JOURNAL OF PHYSICAL CHEMISTRY B*

- Deserno, M; Jimenez-Angeles, F; Hohn, C; Lozada-Cassou, M

Overcharging of DNA in the presence of salt: Theory and simulation*JOURNAL OF PHYSICAL CHEMISTRY B*

- Medlin, JW; Barteau, MA

The formation of epoxides from reactions of oxametallacycles on Ag(110): Adensity functional theory study*JOURNAL OF PHYSICAL CHEMISTRY B*

- Vargas, MC; Giannozzi, P; Selloni, A; Scoles, G

Coverage-dependent adsorption of CH3S and (CH3S)(2) on Au(111): A density functional theory study*JOURNAL OF PHYSICAL CHEMISTRY B*

- 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*

- Pichierri, F; Iitaka, T; Ebisuzaki, T; Kawai, M; Bird, DM

First-principles pseudo-potential study of the Pd(110)-c(2x2)-ethylene adsorption system*JOURNAL OF PHYSICAL CHEMISTRY B*

- Fuchs, AH; Cheetham, AK

Adsorption of guest molecules in zeolitic materials: Computational aspects*JOURNAL OF PHYSICAL CHEMISTRY B*

- Olynyk, T; Jardat, M; Krulic, D; Turq, P

Transport coefficients of an inorganic Brownian particle in solution: The tungstosilicate anion*JOURNAL OF PHYSICAL CHEMISTRY B*

- Lee, E; Yen, FY; Hsu, JP

Dynamic electrophoretic mobility of concentrated spherical dispersions*JOURNAL OF PHYSICAL CHEMISTRY B*

- Xing, JH; Coronado, EA; Miller, WH

Some new classical and semiclassical models for describing tunneling processes with real-valued classical trajectories*JOURNAL OF PHYSICAL CHEMISTRY B*

- Nonner, W; Gillespie, D; Henderson, D; Eisenberg, B

Ion accumulation in a biological calcium channel: Effects of solvent and confining pressure*JOURNAL OF PHYSICAL CHEMISTRY B*

- Chen, ZX; Chen, Y; Jiang, YS

DFT study on ferroelectricity of BaTiO3*JOURNAL OF PHYSICAL CHEMISTRY B*

- Tozzini, V; Nifosi, R

Ab initio molecular dynamics of the green fluorescent protein (GFP) chromophore: An insight into the photoinduced dynamics of green fluorescent proteins*JOURNAL OF PHYSICAL CHEMISTRY B*

- De Luca, G; Arbouznikov, A; Goursot, A; Pullumbi, P

Quantum chemical study of low-pressure adsorption in zeolitic materials*JOURNAL OF PHYSICAL CHEMISTRY B*

- Feibelman, PJ; Hammer, B; Norskov, JK; Wagner, F; Scheffler, M; Stumpf, R; Watwe, R; Dumesic, J

The CO/Pt(111) puzzle*JOURNAL OF PHYSICAL CHEMISTRY B*

- Fois, E; Gamba, A; Tabacchi, G; Quartieri, S; Vezzalini, G

Water molecules in single file: First-principles studies of one-dimensional water chains in zeolites*JOURNAL OF PHYSICAL CHEMISTRY B*

- Malinsky, MD; Kelly, KL; Schatz, GC; Van Duyne, RP

Nanosphere lithography: Effect of substrate on the localized surface plasmon resonance spectrum of silver nanoparticles*JOURNAL OF PHYSICAL CHEMISTRY B*

- Remacle, F; Levine, RD

Superexchange, localized, and domain-localized charge states for intramolecular electron transfer in large molecules and in arrays of quantum dots*JOURNAL OF PHYSICAL CHEMISTRY B*

- Rast, S; Belorizky, E; Fries, PH; Travers, JP

Mechanisms of the intermolecular nuclear magnetic relaxation dispersion ofthe (CH3)(4)N+ protons in Gd3+ heavy-water solutions. Interest for the theory of magnetic resonance imaging*JOURNAL OF PHYSICAL CHEMISTRY B*

- Nayak, SK; Nooijen, M; Bernasek, SL; Blaha, P

Electronic structure study of CO adsorption on the Fe(001) surface*JOURNAL OF PHYSICAL CHEMISTRY B*

- Sharygin, AV; Mokbel, I; Xiao, CB; Wood, RH

Tests of equations for the electrical conductance of electrolyte mixtures:Measurements of association of NaCl (Aq) and Na2SO4 (Aq) at high temperatures*JOURNAL OF PHYSICAL CHEMISTRY B*

- Abashkin, YG; Erickson, JW; Burt, SK

Quantum chemical investigation of enzymatic activity in DNA polymerase beta. A mechanistic study*JOURNAL OF PHYSICAL CHEMISTRY B*

- Burke, LA; Butler, RN; Stephens, JC

Theoretical characterization of pentazole anion with metal counter ions. Calculated and experimental N-15 shifts of aryldiazonium, -azide and -pentazole systems*JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2*

- Belanzoni, P; Rosi, M; Sgamellotti, A; Bonomo, L; Floriani, C

A theoretical analysis of the fundamental stepwise six-electron oxidation of porphyrinogen to porphyrins: the energetics of porphodimethene and artificial porphyrin intermediates*JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS*

- De Angelis, F; Sgamellotti, A; Re, N

A dynamical density functional study of CO insertion into the metal-alkyl bond in Ti(Cp)(2)(CH3)(2)*JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS*

- Deeth, RJ

A combined ligand field and density functional theory study of the structural and spectroscopic properties of [Cu(dien)(2)](2+)*JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS*

- Chen, Y; Frenking, G

Theory predicts that the weaker pi-accepting ligand diaminoborylene occupies the equatorial position in (OC)(4)Fe-B(NH2): theoretical study of (OC)(4)Fe-B(NH2) and (OC)(4)Fe-BH*JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS*

- Bollinger, JC; Chisholm, MH; Click, DR; Folting, K; Hadad, CM; Tiedtke, DB; Wilson, PJ

Chalcogenide-bridged ditungsten (M-M) complexes: an experimental and theoretical study of the electronic structure and bonding in W-2(mu-E)(mu-(OCH2Bu)-Bu-t)(2)((OCH2Bu)-Bu-t)(6), where E = O, S, Se or Te*JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS*

- Aubauer, C; Kaupp, M; Klapotke, TM; Noth, H; Piotrowski, H; Schnick, W; Senker, J; Suter, M

Characterisation of the tetrahalophosphonium cations PBrnI4-n+ (0 <= n <= 4) by P-31 MAS NMR, IR and Raman spectroscopy and the crystal structures ofPI4+AlCl4-, PI4+AlBr4- and PI4+GaI4-*JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS*

- Buhl, M; Sassmannhausen, J

The structure and dynamics of cationic zirconocene complexes with phenyl coordination*JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS*

- Junge, O

An adaptive subdivision technique for the approximation of attractors and invariant measures: proof of convergence*DYNAMICAL SYSTEMS-AN INTERNATIONAL JOURNAL*

- Tagiev, ZH; Kasumova, RJ; Salmanova, RA; Kerimova, NV

Constant-intensity approximation in a nonlinear wave theory*JOURNAL OF OPTICS B-QUANTUM AND SEMICLASSICAL OPTICS*

- Zhu, KD

Degenerate four-wave mixing in a dense two-level system embedded in a dielectric medium*JOURNAL OF OPTICS B-QUANTUM AND SEMICLASSICAL OPTICS*

- Lekner, J

TM, TE and 'TEM' beam modes: exact solutions and their problems*JOURNAL OF OPTICS A-PURE AND APPLIED OPTICS*

- Liu, W; Yamanaka, S; Shiotani, M; Michalik, J; Lund, A

Structure and dynamics of triethylamine and tripropylamine radical cationsgenerated in AlPO4-5 by ionizing radiation: an EPR and MO study*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Joly, HA; Howard, JA; Arteca, GA

EPR spectroscopic study of the reaction of ground-state aluminium atoms with acyclic alcohols in a rotating cryostat*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Kalvoda, S; Paulus, B; Dolg, M; Stoll, H; Werner, HJ

Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)(2-) (n=5-12) and B4H4*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Roling, B

Modeling of ion transport processes in disordered solids: Monte Carlo simulations of the low-temperature particle dynamics in the random barrier model*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Stein, M; Lubitz, W

The electronic structure of the catalytic intermediate Ni-C in [NiFe] and [NiFeSe] hydrogenases*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Pagliai, M; Raugei, S; Cardini, G; Schettino, V

Car-Parrinello molecular dynamics of the S(N)2 reaction Cl-+Cl2CH2*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Fois, E; Gamba, A; Tabacchi, G; Quartieri, S; Vezzalini, G

On the collective properties of water molecules in one-dimensional zeolitic channels*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Spence, MA; Tomlinson, WR; Levy, MR

Chemiluminescence and rotational alignment in Mn+O-2: Direct observation of the MnO*(A' (6)Pi) state*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Eaton, AC; Goodyear, G; Haymet, ADJ

Electrolytes at charged interfaces: Ion-ion-interface three-body correlation functions*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Juselus, J; Sundholm, D

The aromaticity and antiaromaticity of dehydroannulenes*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Morris, L; Williams, DE; Kaltsoyannis, N; Tocher, DA

Surface grafting as a route to modifying the gas-sensitive resistor properties of semiconducting oxides: Studies of Ru-grafted SnO2*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Embrechts, JJ; Archambeau, D; Stan, GB

Determination of the scattering coefficient of random rough diffusing surfaces for room acoustics applications*ACUSTICA*

- Brancaccio, A; Leone, G; Pierri, R; Soldovieri, F

One dimensional inverse dielectric profiling of embedded slabs by a quadratic approximation*AEU-INTERNATIONAL JOURNAL OF ELECTRONICS AND COMMUNICATIONS*

- Varga, S; Bolton, K; Gronbeck, H; Snis, A; Rosen, A; Fricke, B

Assessing the validity of theoretical results*EUROPEAN PHYSICAL JOURNAL D*

- Chen, G; Liu, ZF; Gong, XG

Structures and its evolution of Ba-n (n=2 similar to 14) clusters*EUROPEAN PHYSICAL JOURNAL D*

- Kortus, J; Pederson, MR; Hellberg, CS; Khanna, SN

DFT studies of the molecular nanomagnet Fe-8 and the V-15 spin system - Electronic structure and magnetic ordering*EUROPEAN PHYSICAL JOURNAL D*

- 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*

- Raduta, AA; Garrido, E; de Guerra, EM

Some new properties of deformed atomic clusters described in a projected spherical basis*EUROPEAN PHYSICAL JOURNAL D*

- Kruger, T

Proposal of an Einstein-Podolsky-Rosen experiment with molecules*EUROPEAN PHYSICAL JOURNAL D*

- de Saavedra, FA; Buendia, E; Galvez, FJ; Sarsa, A

Variational calculation of some S-states of Coulomb three-body systems*EUROPEAN PHYSICAL JOURNAL D*

- Golec-Biernat, K; Wusthoff, M

Diffractive parton distributions from the saturation model*EUROPEAN PHYSICAL JOURNAL C*

- Denner, A; Pozzorini, S

One-loop leading logarithms in electroweak radiative corrections - I. Results*EUROPEAN PHYSICAL JOURNAL C*

- Dietel, J

Determination of the chemical potential and the energy of the v=1/2 FQHE system for low temperatures*EUROPEAN PHYSICAL JOURNAL B*

- Combescot, M; Combescot, R; Roulet, B

Hydrogenic impurity ground state in quantum well: the envelope function revisited*EUROPEAN PHYSICAL JOURNAL B*

- Kolbe, E; Langanke, K; Riisager, K

Muon capture on neutron-rich nuclei*EUROPEAN PHYSICAL JOURNAL A*

- Fox, T; Burger, P

Photochemically induced silicon-carbon bond cleavage in a dimethylsilyl-bridged dicyclopentadienyl diruthenium complex*EUROPEAN JOURNAL OF INORGANIC CHEMISTRY*

- Plass, W; Pohlmann, A; Rautengarten, J

Magnetic interactions as supramolecular function: Structure and magnetic properties of hydrogen-bridged dinuclear copper(II) complexes*ANGEWANDTE CHEMIE-INTERNATIONAL EDITION*

- Schisler, A; Lonnecke, P; Huniar, U; Ahlrichs, R; Hey-Hawkins, E

Sodium tetra-tert-butylcyclopentaphosphanide: Synthesis, structure, and unexpected formation of a nickel(0) tri-tert-butylcyclopentaphosphene complex*ANGEWANDTE CHEMIE-INTERNATIONAL EDITION*

- Haenel, MW; Oevers, S; Angermund, K; Kaska, WC; Fan, HJ; Hall, MB

Thermally stable homogeneous catalysts for alkane dehydrogenation*ANGEWANDTE CHEMIE-INTERNATIONAL EDITION*

- Muller, T

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

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Documento generato il 31/05/20 alle ore 19:55:55