Volume 46, Issue 3

Search all Journal of Mathematical Chemistry articles

October 2009

Special Issue on Mathematical Chemistry based on papers presented within ICCMSE 2005;Guest Editors: T.E. Simos, A. D. Zdetsis, G. Psihoyios, Zacharias Anastassi

20 articles in this issue

Preface
T. E. Simos
A. D. Zdetsis
Zacharias Anastassi
PREFACE 09 July 2009 Pages: 727 - 728
Part of 1 collection:

ICCMSE 2005
Recursive neural networks prediction of glass transition temperature from monomer structure: an application to acrylic and methacrylic polymers
Celia Duce
Alessio Micheli
Maria Rosaria Tiné
Original Paper 14 July 2009 Pages: 729 - 755
Part of 1 collection:

ICCMSE 2005
Modelling excess surface energy in dry and wetted calcite systems
Bjørn Kvamme
Tatyana Kuznetsova
Daniel Uppstad
Original Paper 15 July 2009 Pages: 756 - 762
Part of 1 collection:

ICCMSE 2005
Modeling the dissociation of carbon dioxide and methane hydrate using the phase field theory
A. Svandal
B. Kvamme
Original Paper 19 July 2009 Pages: 763 - 769
Part of 1 collection:

ICCMSE 2005
Time-property least-squares spectral method for population balance equations
C. A. Dorao
H. A. Jakobsen
Original Paper 12 July 2009 Pages: 770 - 780
Part of 1 collection:

ICCMSE 2005
Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water
Hideaki Takahashi
Fumihiro Miki
Masayoshi Nakano
Original Paper 19 July 2009 Pages: 781 - 794
Part of 1 collection:

ICCMSE 2005
Tests and applications for atoms of an optimized semiexplicit density functional method
I. Porras
Original Paper 12 July 2009 Pages: 795 - 810
Part of 1 collection:

ICCMSE 2005
Two approaches for modelling hydrate growth
Trygve Buanes
Bjørn Kvamme
Atle Svandal
Original Paper 25 July 2009 Pages: 811 - 819
Part of 1 collection:

ICCMSE 2005
Molecular modeling of wine polyphenols
V. Rastija
S. Nikolić
M. Medić-Šarić
Original Paper 22 July 2009 Pages: 820 - 833
Part of 1 collection:

ICCMSE 2005
Determination of the external field amplitude and deviation parameter through expectation value based quantum optimal control of multiharmonic oscillators under linear control agents
Esma Meral
Metin Demiralp
Original Paper 15 July 2009 Pages: 834 - 852
Part of 1 collection:

ICCMSE 2005
A new quantitative structure–property relationship approach using dissimilarity measurements based on topological distances of non-isomorphic subgraphs
Manuel Urbano-Cuadrado
Irene Luque Ruiz
Miguel Ángel Gómez-Nieto
Original Paper 09 July 2009 Pages: 853 - 865
Part of 1 collection:

ICCMSE 2005
A family of numerical multistep methods with three distinct schemes: explicit advanced step-point (EAS) methods and the EAS1 approach
G. Psihoyios
Original Paper 23 July 2009 Pages: 866 - 895
Part of 1 collection:

ICCMSE 2005
Symbolic derivation of Runge–Kutta–Nyström order conditions
Ch. Tsitouras
I. Th. Famelis
Original Paper 19 July 2009 Pages: 896 - 912
Part of 1 collection:

ICCMSE 2005
Approximation of any physicochemical constants of homologues with the use of recurrect functions
Igor G. Zenkevich
Original Paper 14 July 2009 Pages: 913 - 933
Part of 1 collection:

ICCMSE 2005
Optical gap and excitation energies of small Ge nanocrystals
C. S. Garoufalis
Original Paper 09 July 2009 Pages: 934 - 941
Part of 1 collection:

ICCMSE 2005
Mixed silicon–germanium nanocrystals: a detailed study of Si_xGe_47−x:H
A. D. Zdetsis
C. S. Garoufalis
E. N. Koukaras
Original Paper 10 July 2009 Pages: 942 - 951
Part of 1 collection:

ICCMSE 2005
Optical properties of ultra small Si nanoparticles: potential role of surface reconstruction and oxygen contamination
C. S. Garoufalis
A. D. Zdetsis
Original Paper 14 July 2009 Pages: 952 - 961
Part of 1 collection:

ICCMSE 2005
Properties of hydrogen terminated silicon nanocrystals via a transferable tight-binding Hamiltonian, based on ab-initio results
N. C. Bacalis
A. D. Zdetsis
Original Paper 12 July 2009 Pages: 962 - 970
Part of 1 collection:

ICCMSE 2005
A parallel study of Ni@Si₁₂ and Cu@Si₁₂ nanoclusters
A. D. Zdetsis
E. N. Koukaras
C. S. Garoufalis
Original Paper 16 July 2009 Pages: 971 - 980
Part of 1 collection:

ICCMSE 2005
A new Numerov-type method for the numerical solution of the Schrödinger equation
T. E. Simos
Original Paper 22 July 2009 Pages: 981 - 1007
Part of 1 collection:

ICCMSE 2005

Volume 46, Issue 3

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