Volume 500; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 500; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 500; Issue 1-3

1

Ab initio structural trends and torsional sensitivity in n-hexane and comparisons with crystallographic structural results

C.-H Yu, E.F Paulus, M Ramek, L Schäfer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 2.30 MB

english, 2000

2

Ab initio and equilibrium bond angles. Structures of HNO and H2O2

L. Margulès, J. Demaison, J.E. Boggs

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 139 KB

english, 2000

3

Peptide models XXIX. cis–trans Isomerism of peptide bonds: ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide

H.A. Baldoni, G.N. Zamarbide, R.D. Enriz, E.A. Jauregui, Ö. Farkas, András Perczel, S.J. Salpietro, I.G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 877 KB

english, 2000

4

Enzyme mechanisms: interplay of theory and experiment

G Náray-Szabó

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 613 KB

english, 2000

5

Did the universe evolve by chance? Remarks to Lee Smolin's book “The life of the cosmos”

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 48 KB

english, 2000

6

Evaluation of the H-bonding properties of CH⋯O interactions based upon NMR spectra

S. Scheiner, Y. Gu, T. Kar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 115 KB

english, 2000

7

Rotational spectrum and modeling of the OCS–(HCCH)2 trimer

S.A. Peebles, R.L. Kuczkowski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 202 KB

english, 2000

8

Measurement of inter- and intramolecular charge transfer in the complex N2⋯ICl from analysis of halogen nuclear quadrupole hyperfine structure in the rotational spectrum

J.B. Davey, A.C. Legon, E.R. Waclawik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 116 KB

english, 2000

9

The effects of fluorine and chlorine substitution on bond lengths in ethanes and disilanes: comparisons of ab initio and experimental information

B. Fodi, D.C. McKean, M.H. Palmer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 384 KB

english, 2000

10

Basis set dependence of the vibrational wavenumbers of the out-of-plane modes of conjugated π-electron ring systems

H Torii, A Ishikawa, R Takashima, M Tasumi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 201 KB

english, 2000

11

Strong intramolecular hydrogen bonds. Part I. Vibrational frequencies of the OH group in some picolinic acid N-oxides predicted from DFT calculated potentials and located in the infrared spectra

J. Stare, J. Mavri, G. Ambrožič, D. Hadži

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 307 KB

english, 2000

12

Infrared, and Raman spectra, conformational stability, normal coordinate analysis, ab initio calculations, and vibrational assignment of 1-chlorosilacyclobutane

J.R. Durig, T.K. Gounev, P. Zhen, G.A. Guirgis

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 253 KB

english, 2000

13

Methods for constructing Stewart atoms

A.T.B. Gilbert, A.M. Lee, P.M.W. Gill

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 162 KB

english, 2000

14

About the TATB assumption: effect of charge reversal on transfer of large spherical ions from aqueous to non-aqueous solvents and on their interfacial behaviour

R. Schurhammer, G. Wipff

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 1.15 MB

english, 2000

15

Experimental and theoretical challenges in the chemistry of noncovalent intermolecular interaction and clustering

C.E Dykstra, J.M Lisy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 136 KB

english, 2000

16

The interaction of the easily polarizable hydrogen bonds with phonons and polaritons of the thermal bath-far infrared continua

A Hayd, G Zundel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 246 KB

english, 2000

17

Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties

L. Gontrani, B. Mennucci, J. Tomasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 195 KB

english, 2000

18

On the charge distribution in ethanes and disilanes and correlations with equilibrium bond lengths; an ab initio study

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 437 KB

english, 2000

19

Conformational stability of 1-bromo-2-fluoroethane from temperature dependent FT-IR spectra of rare gas solutions

J.R. Durig, R.R. Hester, J.B Robb II

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 259 KB

english, 2000

20

Structure and stability of galena (PbS) at the interface with aqueous solution: a combined embedded cluster/reaction field study

R.A. Bryce, M.A. Vincent, I.H. Hillier, R.J. Hall

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 339 KB

english, 2000

21

Deciphering factors which determine the Ramachandran surface of peptides. The application of isodesmic surfaces, ΔEID(ϕ,ψ), to analyze the contribution of rotating moieties to the shape of potential energy surfaces

A. Perczel, P. Hudáky, I.G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 3.80 MB

english, 2000

22

Experimental and theoretical electronic charge densities in molecular crystals

G.U. Kulkarni, R.S. Gopalan, C.N.R. Rao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 1.65 MB

english, 2000

23

Low-frequency vibrational modes and static vibrational hyperolarizabilities of long-chain molecules: polyenes and polyacetylene

M. Tommasini, C. Castiglioni, G. Zerbi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 289 KB

english, 2000

24

Towards the construction of mesoscopic species with emergent and functional properties via the derivatisation of molybdenum-oxide ‘Giant-Wheel’ clusters

L Cronin, C Beugholt, A Müller

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 849 KB

english, 2000

25

Preface

A.J Barnes, I Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 34 KB

english, 2000

26

Prospects in computational molecular medicine: a millennial mega-project on peptide folding

M.A. Berg, G.A. Chasse, E. Deretey, A.K. Füzéry, B.M. Fung, D.Y.K. Fung, H. Henry-Riyad, A.C. Lin, M.L. Mak, A. Mantas, M. Patel, I.V. Repyakh, M. Staikova, S.J. Salpietro, Ting-Hua Tang, J.C. Vank, A

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 2.65 MB

english, 2000

27

Analysis of biomedical spectra and images: from data to diagnosis

R.A Shaw, J.R Mansfield, S.P Rempel, S Low-Ying, V.V Kupriyanov, H.H Mantsch

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 348 KB

english, 2000

28

Theory of profiles of hydrogen stretching infrared bands of hydrogen-bonded solids. Multi-Fermi resonance effects and strong coupling between the high-frequency hydrogen stretching vibration and low-frequency phonons

H. Ratajczak, A.M. Yaremko

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 126 KB

english, 2000

29

Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

File:

PDF, 28 KB

2000

30

Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 50 KB

english, 2000