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- Stojan, J

Slow detection reaction can mimic initial inhibition of an enzymic reaction*JOURNAL OF ENZYME INHIBITION*

- Lindahl, E; Hess, B; van der Spoel, D

GROMACS 3.0: a package for molecular simulation and trajectory analysis*JOURNAL OF MOLECULAR MODELING*

- Lindoy, LF; Rambusch, T; Skelton, BW; White, AH

Comparative DFT and X-ray structural studies of five-coordinate, N-4-donormacrocyclic ligand complexes of Cu(II) and Zn(II)*JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS*

- Calhorda, MJ; Hunstock, E; Veiros, LF; Hartl, F

Theoretical studies of [OS3(CO)(10)(alpha-diimine)]: Structures, frontier orbitals and bonding*EUROPEAN JOURNAL OF INORGANIC CHEMISTRY*

- Popelier, PLA

A fast algorithm to compute atomic charges based on the topology of the electron density*THEORETICAL CHEMISTRY ACCOUNTS*

- Engo, K; Marthinsen, A

A note on the numerical solution of the heavy top equations*MULTIBODY SYSTEM DYNAMICS*

- Moruno-Davila, MA; Garrido-del Solo, C; Garcia-Moreno, M; Havsteen, BH; Garcia-Sevilla, F; Garcia-Canovas, F; Varon, R

Kinetic analysis of enzyme systems with suicide substrate in the presence of a reversible competitive inhibitor, tested by simulated progress curves*INTERNATIONAL JOURNAL OF BIOCHEMISTRY & CELL BIOLOGY*

- Planinc, I; Saje, M; Cas, B

On the local stability condition in the planar beam finite element*STRUCTURAL ENGINEERING AND MECHANICS*

- Chen, ZD; Xu, ZT; Zhang, L; Yan, F; Lin, ZY

Magnetic exchange interactions in oxo-bridged diiron(III) systems: Densityfunctional calculations coupling the broken symmetry approach*JOURNAL OF PHYSICAL CHEMISTRY A*

- Unny, S; Du, Y; Zhu, LC; Truhins, K; Gordon, RJ; Sugita, A; Kawasaki, M; Matsumi, Y; Delmdahl, R; Parker, DH; Berces, A

Above-threshold effects in the photodissociation and photoionization of iodobenzene*JOURNAL OF PHYSICAL CHEMISTRY A*

- Bertaccini, D

Reliable preconditioned iterative linear solvers for some numerical integrators*NUMERICAL LINEAR ALGEBRA WITH APPLICATIONS*

- Farina, L

Evaluation of single layer potentials over curved surfaces*SIAM JOURNAL ON SCIENTIFIC COMPUTING*

- Hanggi, M

On locally regular cellular neural networks*IEEE TRANSACTIONS ON CIRCUITS AND SYSTEMS I-FUNDAMENTAL THEORY AND APPLICATIONS*

- Brambilla, A; D'Amore, D

Energy-based control of numerical errors in time-domain simulation of dynamic circuits*IEEE TRANSACTIONS ON CIRCUITS AND SYSTEMS I-FUNDAMENTAL THEORY AND APPLICATIONS*

- Makarov, S

MoM antenna simulations with Matlab: RWG basis functions*IEEE ANTENNAS AND PROPAGATION MAGAZINE*

- Kamta, GL; Grosges, T; Piraux, B; Hasbani, R; Cormier, E; Bachau, H

Ionization of H- by a strong ultrashort laser pulse*JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS*

- Visser, PNAM; van den IJssel, J; Koop, R; Klees, R

Exploring gravity field determination from orbit perturbations of the European Gravity Mission GOCE*JOURNAL OF GEODESY*

- Re, N; Bonomo, L; Da Silva, C; Solari, E; Scopelliti, R; Floriani, C

A structural and theoretical analysis of transition metalloporphodimethenes and their relationship with metalloporphyrins*CHEMISTRY-A EUROPEAN JOURNAL*

- Pitjeva, EV

Modern numerical ephemerides of planets and the importance of ranging observations for their creation*CELESTIAL MECHANICS & DYNAMICAL ASTRONOMY*

- Li, ZC

High convergence rates of digital image transformation by numerical integration using spline functions*COMPUTERS & MATHEMATICS WITH APPLICATIONS*

- Dinavahi, VR; Iravani, MR; Bonert, R

Real-time digital simulation of power electronic apparatus interfaced withdigital controllers*IEEE TRANSACTIONS ON POWER DELIVERY*

- Amstler, C; Zinterhof, P

Uniform distribution, discrepancy, and reproducing kernel Hilbert spaces*JOURNAL OF COMPLEXITY*

- Falconi, M; Cambria, MT; Cambria, A; Desideri, A

Structure and stability of the insulin dimer investigated by molecular dynamics simulation*JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS*

- Yeh, KC; Holder, DJ; Winchell, GA; Wenning, LA; Prueksaritanont, T

An extended point-area deconvolution approach for assessing drug input rates*PHARMACEUTICAL RESEARCH*

- Entacher, K

Discrepancy estimates based on Haar functions*MATHEMATICS AND COMPUTERS IN SIMULATION*

- Schmid, WC; Uhl, A

Techniques for parallel quasi-Monte Carlo integration with digital sequences and associated problems*MATHEMATICS AND COMPUTERS IN SIMULATION*

- Manzari, MT; Prachathananukit, R

On integration of a cyclic soil plasticity model*INTERNATIONAL JOURNAL FOR NUMERICAL AND ANALYTICAL METHODS IN GEOMECHANICS*

- Suzuki, T; Suzuki, T

Numerical integration error method - A new method for polynomial root-finding*NONLINEAR ANALYSIS-THEORY METHODS & APPLICATIONS*

- Foss, BA; Wasbo, SO

An integration scheme for stiff solid-gas reactor models*MODELING IDENTIFICATION AND CONTROL*

- Dehghan, M

An inverse problem of finding a source parameter in a semilinear parabolicequation*APPLIED MATHEMATICAL MODELLING*

- Sladek, V; Sladek, J; Tanaka, M

Numerical integration of logarithmic and nearly logarithmic singularity inBEMs*APPLIED MATHEMATICAL MODELLING*

- Moruno-Davila, MA; Garrido-del Solo, C; Garcia-Moreno, M; Garcia-Canovas, F; Varon, R

Kinetic analysis of enzyme systems with suicide substrate in the presence of a reversible, uncompetitive inhibitor*BIOSYSTEMS*

- Gilbert, TM; Hristov, I; Ziegler, T

Comparison between oxidative addition and sigma-bond metathesis as possible mechanisms for the Catalytica methane activation process by platinum(II) complexes: A density functional theory study*ORGANOMETALLICS*

- Persson, R; Monari, M; Gobetto, R; Russo, A; Aime, S; Calhorda, MJ; Nordlander, E

Synthesis and characterization of triosmium clusters containing the bidentate ligand Ph2PCH2CH2SMe: Detection of an isomerization reaction involving bridging and chelating ligand coordination modes*ORGANOMETALLICS*

- Iserles, A

Multistep methods on manifolds*IMA JOURNAL OF NUMERICAL ANALYSIS*

- Lu, HX; Yu, HJ; Qiu, CH

Direct integration methods with integral model for dynamic systems*APPLIED MATHEMATICS AND MECHANICS-ENGLISH EDITION*

- Tang, P; Zubryzcki, I; Xu, Y

Ab initio calculation of structures and properties of halogenated general anesthetics: Halothane and sevoflurane*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Engo, K; Marthinsen, A; Munthe-Kaas, HZ

DiffMan: An object-oriented MATLAB toolbox for solving differential equations on manifolds*APPLIED NUMERICAL MATHEMATICS*

- Faltinsen, S; Marthinsen, A; Munthe-Kaas, HZ

Multistep methods integrating ordinary differential equations on manifolds*APPLIED NUMERICAL MATHEMATICS*

- Marthinsen, A; Owren, B

Quadrature methods based on the Cayley transform*APPLIED NUMERICAL MATHEMATICS*

- Ryaben'kii, VS; Tsynkov, SV; Turchaninov, VI

Long-time numerical computation of wave-type solutions driven by moving sources*APPLIED NUMERICAL MATHEMATICS*

- Dehghan, M

Determination of a control parameter in the two-dimensional diffusion equation*APPLIED NUMERICAL MATHEMATICS*

- Fenoll, LG; Rodriguez-Lopez, JN; Garcia-Sevilla, F; Garcia-Ruiz, PA; Varon, R; Garcia-Canovas, F; Tudela, J

Analysis and interpretation of the action mechanism of mushroom tyrosinaseon monophenols and diphenols generating highly unstable o-quinones*BIOCHIMICA ET BIOPHYSICA ACTA-PROTEIN STRUCTURE AND MOLECULAR ENZYMOLOGY*

- Grandinetti, F; Vinciguerra, V

Complexes of lithium cation with nitrogen trifluoride: a computational investigation on the structure and stability of Li+-(NF3) isomers*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Stokes, JW; Ritcey, JA

Performance analysis of DS/CDMA systems with shadowing and flat fading*SIGNAL PROCESSING*

- Papageorgiou, G; Tsitouras, C; Famelis, IT

Explicit Numerov type methods for second order IVPs with oscillating solutions*INTERNATIONAL JOURNAL OF MODERN PHYSICS C*

- Cash, GG

Polynomial expressions for the hyper-Wiener index of extended hydrocarbon networks*COMPUTERS & CHEMISTRY*

- Vigo-Aguiar, J

High order Bessel fitting methods for the numerical integration of the Schrodinger equation*COMPUTERS & CHEMISTRY*

- Dehghan, M

Crank-Nicolson finite difference method for two-dimensional diffusion withan integral condition*APPLIED MATHEMATICS AND COMPUTATION*

- Tsitouras, C

Dissipative high phase-lag order methods*APPLIED MATHEMATICS AND COMPUTATION*

- Foss, BA; Wasbo, SO

An integration scheme for stiff solid-gas reactor models*COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING*

- Patlashenko, I; Givoli, D; Barbone, P

Time-stepping schemes for systems of Volterra integro-differential equations*COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING*

- Mahnken, R

Strength difference in compression and tension and pressure dependence of yielding in elasto-plasticity*COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING*

- Gobat, JI; Grosenbaugh, MA

Application of the generalized-alpha method to the time integration of thecable dynamics equations*COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING*

- Strouboulis, T; Copps, K; Babuska, I

The generalized finite element method*COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING*

- Jelenic, G; Crisfield, MA

Dynamic analysis of 3D beams with joints in presence of large rotations*COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING*

- Melenk, JM; Gerdes, K; Schwab, C

Fully discrete hp-finite elements: fast quadrature*COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING*

- Pelc, J

Convergence of the space-time element method with rectangular elements*COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING*

- Armero, F; Romero, I

On the formulation of high-frequency dissipative time-stepping algorithms for nonlinear dynamics. Part I: low-order methods for two model problems and nonlinear elastodynamics*COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING*

- Veeser, A

Efficient and reliable a posteriori error estimators for elliptic obstacleproblems*SIAM JOURNAL ON NUMERICAL ANALYSIS*

- Kok, S; Beaudoin, AJ; Tortorelli, DA

Numerical integration of lattice rotation in polycrystal plasticity*INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING*

- Sawyer, JPG; Wang, CH; Jones, R

An implicit algorithm using explicit correctors for the kinematic hardening model with multiple back stresses*INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING*

- Singh, KM; Tanaka, M

On non-linear transformations for accurate numerical evaluation of weakly singular boundary integrals*INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING*

- Luccioni, LX; Pestana, JM; Taylor, RL

Finite element implementation of non-linear elastoplastic constitutive laws using local and global explicit algorithms with automatic error control*INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING*

- Pirsic, G

Korobov spaces with respect to digital orthonormal bases*MONATSHEFTE FUR MATHEMATIK*

- White, TO; Ciccotti, G; Hansen, JP

Brownian dynamics with constraints*MOLECULAR PHYSICS*

- Sauter, SA; Lage, C

Transformation of hypersingular integrals and black-box cubature*MATHEMATICS OF COMPUTATION*

- Calhorda, MJ; Drew, MGB; Felix, V; Fonseca, LP; Gamelas, CA; Godinho, SSMC; Goncalves, IS; Hunstock, E; Lopes, JP; Parola, AJ; Pina, F; Romao, CC; Santos, AG

Metal-metal interaction in polynuclear complexes with cyanide bridges: synthesis, characterisation, and theoretical studies*JOURNAL OF ORGANOMETALLIC CHEMISTRY*

- Aviles, T; Dinis, A; Calhorda, MJ; Pinto, P; Felix, V; Drew, MGB

Synthesis, X-ray structure, and theoretical studies of novel cationic mono-cylopentadienyl complexes of Co(III): the orthometalation of trans-azobenzene*JOURNAL OF ORGANOMETALLIC CHEMISTRY*

- Dubis, AT; Grabowski, SJ

Infrared spectroscopic and theoretical ab initio studies on conformationalisomers of methyl pyrrole-2-carboxylate*JOURNAL OF MOLECULAR STRUCTURE*

- Grabowski, SJ

An estimation of strength of intramolecular hydrogen bonds - ab initio andAIM studies*JOURNAL OF MOLECULAR STRUCTURE*

- Sandu, A

Positive numerical integration methods for chemical kinetic systems*JOURNAL OF COMPUTATIONAL PHYSICS*

- Pershina, V; Bastug, T; Fricke, B; Varga, S

The electronic structure and properties of group 8 oxides MO4, where M=Ru,Os, and Element 108, Hs*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*

- Hatze, H

An efficient simulation method for discrete-value controled large-scale neuromyoskeletal system models*JOURNAL OF BIOMECHANICS*

- Besson, J; Steglich, D; Brocks, W

Modeling of crack growth in round bars and plane strain specimens*INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES*

- Dehghan, M

Numerical methods for two-dimensional parabolic inverse problem with energy overspecification*INTERNATIONAL JOURNAL OF COMPUTER MATHEMATICS*

- Fantacci, S; Sgamellotti, A; Re, N; Floriani, C

Density functional study of tetraphenolate and calix[4]arene complexes of early transition metals*INORGANIC CHEMISTRY*

- Berghe, GV; Ixaru, LG; Van Daele, M

Optimal implicit exponentially-fitted Runge-Kutta methods*COMPUTER PHYSICS COMMUNICATIONS*

- Adam, G; Adam, S

Increasing reliability of Gauss-Kronrod quadrature by Eratosthenes' sieve method*COMPUTER PHYSICS COMMUNICATIONS*

- Ixaru, LG

A comment on "Reliable operations on oscillatory functions" [Comput. Phys.Commun. 125 (2000) 127]*COMPUTER PHYSICS COMMUNICATIONS*

- Adam, G; Adam, S

Reply to the "Comment on Reliable operations on oscillatory functions" by Dr. Ixaru [Comput. Phys. Commun. 134 (2001)]*COMPUTER PHYSICS COMMUNICATIONS*

- Zhang, L; Chen, ZD

Magnetic exchange interaction in the mu-hydroxo bridged vanadium(IV) dimers: a density functional theory combined with broken-symmetry approach*CHEMICAL PHYSICS LETTERS*

- Gibbons, F; Chauwin, JF; Desposito, M; Jose, JV

A dynamical model of kinesin-microtubule motility assays*BIOPHYSICAL JOURNAL*

- Schoenfeld, DA

A simple algorithm for designing group sequential clinical trials*BIOMETRICS*

- Yun, CH; Miller, GP; Guengerich, FP

Oxidations of p-alkoxyacylanilides catalyzed by human cytochrome P450 1A2:Structure-activity relationships and simulation of rate constants of individual steps in catalysis*BIOCHEMISTRY*

- Fukushima, T

Reduction of round-off error in symplectic integrators*ASTRONOMICAL JOURNAL*

- Wan, XS; Huang, TY; Innanen, KA

The 1 : 1 superresonance in Plutois motion*ASTRONOMICAL JOURNAL*

- Abdullah, S; Nor, MJM

The utilisation of an adaptive 3D Gauss-Legendre quadrature in the simulation of sound propagation outdoors for sources with variable power distribution*APPLIED ACOUSTICS*

- Ben Khalifa, M; Choulier, L; Lortat-Jacob, H; Altschuh, D; Vernet, T

BIACORE data processing: An evaluation of the global fitting procedure*ANALYTICAL BIOCHEMISTRY*

- Stoll, ME; Belanzoni, P; Calhorda, MJ; Drew, MGB; Felix, V; Geiger, WE; Gamelas, CA; Goncalves, IS; Romao, CC; Veiros, LF

Stepwise hapticity changes in sequential one-electron redox reactions of indenyl-molybdenum complexes: Combined electrochemical, ESR, X-ray, and theoretical studies*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Shen, TY; Wong, CF; McCammon, JA

Atomistic Brownian dynamics simulation of peptide phosphorylation*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Berces, A; Enright, G; Nukada, T; Whitfield, DM

The conformational origin of the barrier to the formation of neighboring group assistance in glycosylation reactions: A dynamical density functional theory study*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Rochinha, FA; Sampaio, R

Non-linear rigid body dynamics: Energy and momentum conserving algorithm*CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES*

- Lu, BZ; Wang, CX; Chen, WZ; Wan, SZ; Shi, YY

A stochastic dynamics simulation study associated with hydration force andfriction memory effect*JOURNAL OF PHYSICAL CHEMISTRY B*

- Martins, AM; Ascenso, JR; de Azevedo, CG; Calhorda, MJ; Dias, AR; Rodrigues, SS; Toupet, L; de Leonardis, P; Veiros, LF

Titanium indenyldimethylamido complexes: synthesis, characterisation and theoretical calculations. Crystal structure of [Ti(eta(5)-Ind)(NMe2)Cl-2]*JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS*

- Andrew, AL

Quadrature errors in finite element eigenvalue computations*ANZIAM JOURNAL*

- Calhorda, MJ; Gamelas, CA; Romao, CC; Veiros, LF

Compared reductive chemistry of molybdenocene and indenyl-substituted complexes*EUROPEAN JOURNAL OF INORGANIC CHEMISTRY*

- Baerends, EJ

Perspective on "Self-consistent equations including exchange and correlation effects" - Kohn W, Sham LJ (1965) Phys Rev A 140 : 133-1138*THEORETICAL CHEMISTRY ACCOUNTS*

- Kubler, R; Schiehlen, W

Modular simulation in multibody system dynamics*MULTIBODY SYSTEM DYNAMICS*

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Documento generato il 23/10/20 alle ore 05:38:37