Volume 463; Issue 1-2

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Journal of Molecular Structure: THEOCHEM
Volume 463; Issue 1-2

Journal of Molecular Structure: THEOCHEM

Volume 463; Issue 1-2

1

Large molecules section

Johann Gasteiger

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 35 KB

english, 1999

2

Quantum chemical studies of parts of very large molecules: the local self consistent field approach

Jean-Louis Rivail

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 31 KB

english, 1999

3

Fitness landscapes arising from the sequence-structure maps of biopolymers

Peter F. Stadler

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 253 KB

english, 1999

4

Conformational analysis of a tetrabenzylated dihomooxacalix[4]arene. A theoretical study

M.A. Santos, P.M. Marcos, J.L. Cardoso Pereira

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 260 KB

english, 1999

5

Interacting induced dipoles polarization model for molecular polarizabilities. Reference molecules, amino acids and model peptides

F. Torrens, J. Sánchez-Marı́n, I. Nebot-Gil

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 177 KB

english, 1999

6

Quantum mechanical effects in chemical reaction dynamics

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 31 KB

english, 1999

7

Chemical reactivity studied by hybrid QM/MM methods

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 106 KB

english, 1999

8

A G2 study of H3BXHn (X=N, O, F, P, S, and Cl) donor–acceptor complexes

H. Anane, A. Boutalib, I. Nebot-Gil, F. Tomás

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 91 KB

english, 1999

9

The short-chain acroleiniminium and pentadieniminium cations: towards a model for retinal photoisomerization. A CASSCF/PT2 study

Marco Garavelli, Fernando Bernardi, Michael A. Robb, Massimo Olivucci

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 155 KB

english, 1999

10

Cross-sections exhibiting quantum resonances: the B+OH case

Xavier Giménez, Fermı&amp, #x0301, n Huarte-Larrañaga, Xavier Grande, Yolanda Quirós, Margarita Albertı&amp, #x0301, , Antonio Aguilar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 280 KB

english, 1999

11

Electron localization function view of bonding in selected aluminum fluoride molecules

Laurent Joubert, Gérard Picard, Bernard Silvi, Franck Fuster

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 199 KB

english, 1999

12

Theoretical study of arginine–carboxylate interactions

A. Melo, M.J. Ramos, W. B. Floriano, J.A.N.F Gomes, J.F.R. Leão, A.L. Magalhães, B. Maigret, M. C. Nascimento, N. Reuter

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 198 KB

english, 1999

13

A theoretical treatment of the LiH and BeH formation through radiative association

M.C Bacchus-Montabonel, D. Talbi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 154 KB

english, 1999

14

Computer-aided investigation of the structure–activity relationships of benzodiazepine derivatives at diazepam-sensitive receptors

A. Terletskaya, N. Shvets, A. Dimoglo, Yu. Chumakov

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 113 KB

english, 1999

15

Study of the electronic and structural features characteristic of 4,5-dihydro-1-phenyl-1H-2,4-benzodiazepines demonstrating antiarrhythmic activity

N. Shvets, A. Terletskaya, A. Dimoglo, Yu. Chumakov

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 153 KB

english, 1999

16

A theoretical approach to the adsorption of ions on metal surfaces

J.A.N.F. Gomes, Anna Ignaczak

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 373 KB

english, 1999

17

Software for the quantum-mechanical simulation of the properties of crystalline materials: state of the art and prospects

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 122 KB

english, 1999

18

The MesoDyn project: software for mesoscale chemical engineering

P Altevogt, O.A Evers, J.G.E.M Fraaije, N.M Maurits, B.A.C van Vlimmeren

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 393 KB

english, 1999

19

Theoretical spectroscopy of organic systems

Manuela Merchán, Luis Serrano-Andrés, Remedios González-Luque, Björn O. Roos, Mercedes Rubio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 169 KB

english, 1999

20

Molecular dynamics simulation of the water/1,2-dichloroethane interface

Pedro Alexandrino Fernandes, M.Natália D.S. Cordeiro, José A.N.F. Gomes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 213 KB

english, 1999

21

The hypervolume Monte Carlo method at constant pressure applied to liquid methyl chloride

F.F.M Freitas, F.M.S.S Fernandes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 119 KB

english, 1999

22

Cluster model study of methoxy radical adsorption on the Cu (111) surface

J.R.B. Gomes, J.A.N.F. Gomes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 449 KB

english, 1999

23

A semiempirical approach to hydrogen bonding networks. Application of the Cyclic Cluster Model to organic crystals

Zoltán Hajnal, György M Keserü, Kálmán Simon

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 148 KB

english, 1999

24

Electronic structure of doped fourfold coordinated amorphous semiconductors. Midgap states in amorphous carbon

Krisztina Kádas, György G. Ferenczy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 91 KB

english, 1999

25

Molecular dynamics study of the C60 molecule

István László

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 339 KB

english, 1999

26

Cr2O3 (0001) oxygen-terminating surface. A molecular dynamics study

Miguel Angel San Miguel, Luis Javier Álvarea, Javier Fernández Sanz, José Antonio Odriozola

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 2.14 MB

english, 1999

27

Application of the hypervolume Monte Carlo methods to a molten ionic system

Daniel J.V.A. dos Santos, Fernando M.S.S. Fernandes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 128 KB

english, 1999

28

Modern computational techniques in NMR spectroscopy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 33 KB

english, 1999

29

First principles molecular dynamics of a liquid Li–Na alloy

Benedito José Costa Cabral, José Luı&amp, #x0301, s Martins

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 100 KB

english, 1999

30

Ab initio HF and DFT calculations of geometric structures and vibrational spectra of electrically conducting doped oligothiophenes

J. Casado, V. Hernández, F.J. Ramı&amp, #x0301, rez, J.T. López Navarrete

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 380 KB

english, 1999

31

The internet as a computational chemistry tool

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 29 KB

english, 1999

32

Education in quantum and structural chemistry on the WWW—a multimedia project

Horst Bögel, Ulf Laube, Jörg Dettmann, Piotr Manturzyk, Dirk Steinborn

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 729 KB

english, 1999

33

Foreword

Fernando M.S.S Fernandes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 33 KB

english, 1999

34

Protein dynamics: from femtoseconds to milliseconds

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 38 KB

english, 1999

35

Systems for the de novo design of synthetically accessible inhibitors of biological processes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 10 KB

english, 1999

36

A receptor–ligand database for structure-based drug design

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 12 KB

english, 1999

37

Some fundamental questions in chemical reactivity

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 35 KB

english, 1999

38

Computational methods in mechanistic and exploratory photochemistry

Massimo Olivucci, Fernando Bernardi, Michael Robb

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 7 KB

english, 1999

39

Potential energy surfaces and dynamics of chemical reactions

A.J.C. Varandas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 7 KB

english, 1999

40

Chemical reaction information retrieval – sources and problems from a user’s perspective

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 7 KB

english, 1999

41

Practical aspects of the ab initio quantum chemical calculation of vibrational spectra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 18 KB

english, 1999

42

Fully automated structure elucidation — new solutions to an old problem

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 9 KB

english, 1999

43

Ab initio calculation of NMR shielding tensors with applications in structural chemistry

Werner Kutzelnigg

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 6 KB

english, 1999