Volume 729; Issue 1-2

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Journal of Molecular Structure: THEOCHEM
Volume 729; Issue 1-2

Journal of Molecular Structure: THEOCHEM

Volume 729; Issue 1-2

1

Molecular mechanics description of cytosine energy and geometry using preliminary ab initio results

V.I. Poltev, E. Gonzalez, A.S. Deriabina, L. Lozano, A. Martinez, T. Robinson, L. Gorb, J. Leszczynski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 190 KB

english, 2005

2

Density-functional calculations of the Cu, Zn superoxide dismutase redox potential: The influence of active site distortion

Ricardo J.F. Branco, Pedro Alexandrino Fernandes, Maria João Ramos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 226 KB

english, 2005

3

Solvent effects on molecular interactions: new hints from an integrated density functional/polarizable continuum model

Paola Cimino, Vincenzo Barone

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 233 KB

english, 2005

4

Density functional theory calculations on η5-monocyclopentadienylnitrilecobalt complexes concerning their second-order nonlinear optical properties

P.J. Mendes, J.P. Prates Ramalho, A.J.E. Candeias, M.P. Robalo, M.H. Garcia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 182 KB

english, 2005

5

Accuracy of the numerical solution of the Poisson–Boltzmann equation

I.S. Moreira, P.A. Fernandes, M.J. Ramos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 467 KB

english, 2005

6

Molecular simulations of nitrogen adsorption in pure silica MCM-41 materials

A.J. Palace Carvalho, T. Ferreira, A.J. Estêvão Candeias, J.P. Prates Ramalho

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 205 KB

english, 2005

7

Hydration and diffusion of cations in nanopores

J. Marañón Di Leo, J. Marañón

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 100 KB

english, 2005

8

QM/MM simulations of polyols in aqueous solution

M.T.C. Martins Costa

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 191 KB

english, 2005

9

A theoretical study on the sugars' mutarotation: the epimerisation of 2-tetrahydropyranol catalysed by formamidine, benzamidine and by the 2-aminopyridine/2-iminopyridine tautomeric couple

Simone Morpurgo, Andrea Grandi, Costantino Zazza, Mario Bossa

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 326 KB

english, 2005

10

Quantum chemistry of the excited state: 2005 overview

Luis Serrano-Andrés, Manuela Merchán

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 178 KB

english, 2005

11

Density functional theory calculation for H2 dissociation on MoS2 and NiMoS cluster models

Anibal Sierraalta, Orlando Lisboa, Leonardo Rodriguez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 435 KB

english, 2005

12

Farnesyltransferase: Theoretical studies on peptide substrate entrance—thiol or thiolate coordination?

Sérgio F. Sousa, Pedro A. Fernandes, Maria João Ramos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 193 KB

english, 2005

13

Method-related aspects in an introductory theoretical chemistry course

Liliana Mammino

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 111 KB

english, 2005

14

Is the bias introduced in a FEP calculation by parameterizing a QM reaction acceptable? Comparison with Car–Parrinello MD/AMBER results for the second proton transfer in triosephosphate isomerase (TIM)

Giuliano Alagona, Silvio Campanile, Caterina Ghio, Dafne Molin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 490 KB

english, 2005

15

Photodissociation of polyatomic systems: non-adiabatic effects and conical intersections

M.C. Bacchus-Montabonel, K. Piechowska, Y.S. Tergiman, J.E. Sienkiewicz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 524 KB

english, 2005

16

Comparative study of novel sulfonylcalix[4]arene derivative compounds

A. Suwattanamala, A.L. Magalhães, J.A.N.F. Gomes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 395 KB

english, 2005

17

Diatomic molecule data for parametric methods. I

Fernando Ruette, Morella Sánchez, Rafael Añez, Aleida Bermúdez, Anibal Sierraalta

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 307 KB

english, 2005

18

Foreword

Maria J. Ramos, Alexandre L. Magalhães, André S. Melo, Pedro A. Fernandes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 41 KB

english, 2005

19

ifc (ed board)

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 108 KB

english, 2005

20

title page/ed board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 30 KB

english, 2005

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