Works matching IS 02599791 AND DT 2009 AND VI 46 AND IP 3

Results: 20

Time-property least-squares spectral method for population balance equations.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 770, doi. 10.1007/s10910-009-9546-0

By:

Dorao, C. A.;
Jakobsen, H. A.

Publication type:

Article

Optical gap and excitation energies of small Ge nanocrystals.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 934, doi. 10.1007/s10910-009-9558-9

By:

Garoufalis, C. S.

Publication type:

Article

A family of numerical multistep methods with three distinct schemes: explicit advanced step-point (EAS) methods and the EAS1 approach.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 866, doi. 10.1007/s10910-009-9561-1

By:

Psihoyios, G.

Publication type:

Article

Molecular modeling of wine polyphenols.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 820, doi. 10.1007/s10910-009-9552-2

By:

Rastija, V.;
Nikolić, S.;
Medić-Šarić, M.

Publication type:

Article

A parallel study of Ni@Si12 and Cu@Si12 nanoclusters.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 971, doi. 10.1007/s10910-009-9549-x

By:

Zdetsis, A. D.;
Koukaras, E. N.;
Garoufalis, C. S.

Publication type:

Article

Mixed silicon–germanium nanocrystals: a detailed study of Si xGe47− x:H.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 942, doi. 10.1007/s10910-009-9555-z

By:

Zdetsis, A. D.;
Garoufalis, C. S.;
Koukaras, E.

Publication type:

Article

Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 781, doi. 10.1007/s10910-009-9544-2

By:

Takahashi, Hideaki;
Miki, Fumihiro;
Ohno, Hajime;
Kishi, Ryohei;
Ohta, Suguru;
Furukawa, Shin-ichi;
Nakano, Masayoshi

Publication type:

Article

Preface.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 727, doi. 10.1007/s10910-009-9563-z

By:

Simos, T. E.;
Zdetsis, A. D.;
Psihoyios, G.;
Anastassi, Zacharias

Publication type:

Article

A new quantitative structure–property relationship approach using dissimilarity measurements based on topological distances of non-isomorphic subgraphs.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 853, doi. 10.1007/s10910-009-9562-0

By:

Urbano-Cuadrado, Manuel;
Luque Ruiz, Irene;
Gómez-Nieto, Miguel

Publication type:

Article

Properties of hydrogen terminated silicon nanocrystals via a transferable tight-binding Hamiltonian, based on ab-initio results.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 962, doi. 10.1007/s10910-009-9557-x

By:

Bacalis, N.;
Zdetsis, A.

Publication type:

Article

Tests and applications for atoms of an optimized semiexplicit density functional method.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 795, doi. 10.1007/s10910-009-9554-0

By:

Porras, I.

Publication type:

Article

Optical properties of ultra small Si nanoparticles: potential role of surface reconstruction and oxygen contamination.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 952, doi. 10.1007/s10910-009-9556-y

By:

Garoufalis, C. S.;
Zdetsis, A. D.

Publication type:

Article

Approximation of any physicochemical constants of homologues with the use of recurrect functions.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 913, doi. 10.1007/s10910-009-9559-8

By:

Zenkevich, Igor G.

Publication type:

Article

Recursive neural networks prediction of glass transition temperature from monomer structure: an application to acrylic and methacrylic polymers.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 729, doi. 10.1007/s10910-009-9547-z

By:

Duce, Celia;
Micheli, Alessio;
Solaro, Roberto;
Starita, Antonina;
Tiné, Maria

Publication type:

Article

Modelling excess surface energy in dry and wetted calcite systems.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 756, doi. 10.1007/s10910-009-9548-y

By:

Kvamme, Bjørn;
Kuznetsova, Tatyana;
Uppstad, Daniel

Publication type:

Article

Determination of the external field amplitude and deviation parameter through expectation value based quantum optimal control of multiharmonic oscillators under linear control agents.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 834, doi. 10.1007/s10910-009-9550-4

By:

Meral, Esma;
Demiralp, Metin

Publication type:

Article

Modeling the dissociation of carbon dioxide and methane hydrate using the phase field theory.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 763, doi. 10.1007/s10910-009-9545-1

By:

Svandal, A.;
Kvamme, B.

Publication type:

Article

Symbolic derivation of Runge–Kutta–Nyström order conditions.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 896, doi. 10.1007/s10910-009-9560-2

By:

Tsitouras, Ch.;
Famelis, I. Th.

Publication type:

Article

Two approaches for modelling hydrate growth.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 811, doi. 10.1007/s10910-009-9551-3

By:

Buanes, Trygve;
Kvamme, Bjørn;
Svandal, Atle

Publication type:

Article

A new Numerov-type method for the numerical solution of the Schrödinger equation.

Published in:

Journal of Mathematical Chemistry, 2009, v. 46, n. 3, p. 981, doi. 10.1007/s10910-009-9553-1

By:

Simos, T. E.

Publication type:

Article

Works matching IS 02599791 AND DT 2009 AND VI 46 AND IP 3

Time-property least-squares spectral method for population balance equations.

Optical gap and excitation energies of small Ge nanocrystals.

A family of numerical multistep methods with three distinct schemes: explicit advanced step-point (EAS) methods and the EAS1 approach.

Molecular modeling of wine polyphenols.

A parallel study of Ni@Si<sub>12</sub> and Cu@Si<sub>12</sub> nanoclusters.

Mixed silicon–germanium nanocrystals: a detailed study of Si<sub> x</sub>Ge<sub>47− x</sub>:H.

Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water.

Preface.

A new quantitative structure–property relationship approach using dissimilarity measurements based on topological distances of non-isomorphic subgraphs.

Properties of hydrogen terminated silicon nanocrystals via a transferable tight-binding Hamiltonian, based on ab-initio results.

Tests and applications for atoms of an optimized semiexplicit density functional method.

Optical properties of ultra small Si nanoparticles: potential role of surface reconstruction and oxygen contamination.

Approximation of any physicochemical constants of homologues with the use of recurrect functions.

Recursive neural networks prediction of glass transition temperature from monomer structure: an application to acrylic and methacrylic polymers.

Modelling excess surface energy in dry and wetted calcite systems.

Determination of the external field amplitude and deviation parameter through expectation value based quantum optimal control of multiharmonic oscillators under linear control agents.

Modeling the dissociation of carbon dioxide and methane hydrate using the phase field theory.

Symbolic derivation of Runge–Kutta–Nyström order conditions.

Two approaches for modelling hydrate growth.

A new Numerov-type method for the numerical solution of the Schrödinger equation.