Volume 388; Issue none

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Journal of Molecular Structure: THEOCHEM
Volume 388; Issue none

Journal of Molecular Structure: THEOCHEM

Volume 388; Issue none

1

Hyperpolarizabilities of substituted polyphenyls

Marianna Fanti, Jan Almlöf

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 542 KB

english, 1996

2

Publisher's note

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 73 KB

english, 1996

3

Introduction

Jerzy Leszczynski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 53 KB

english, 1996

4

Dedication

B. Roos, D.G. Truh

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 70 KB

english, 1996

5

Conformational potential energy surface of the FSO radical and its isomer FOS in the ground 2A″ state

Luis A. Muñoz, Brad R. Weiner, Yasuyuki Ishikawa

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 396 KB

english, 1996

6

High energy electron and X-ray scattering from atoms using Monte Carlo methods

S.A. Alexander, R.L. Coldwell, Ruth E. Hoffmeyer, Ajit J. Thakkar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 859 KB

english, 1996

7

The prediction of the 11B NMR signal positions of trigonal boranes using statistical methods Part 2: the use of symmetrical modeling techniques in non-orientable systems

J.R. Nanney, R.E. Jetton, C.A.L. Mahaffy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 503 KB

english, 1996

8

Theoretical studies of models of thermotropic liquid crystalline polymers

Jing-Yue Yeh, Debbie Beard Saebø, Svein Saebø

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 487 KB

english, 1996

9

Semiempirical assessment of changes on the electronic structure of androstene with the addition of carbonyl and hydroxyl groups

Carlos Kubli-Garfias, Jesús Mendieta, Ricardo Vazquez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 418 KB

english, 1996

10

Trisilaallyl cation and related Si3H5+ structures. Departures from the corresponding carbon species

Anatoli A. Korkin, Vladimir V. Murashov, Jerzy Leszczynski, Paul v.R. Schleyer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 444 KB

english, 1996

11

Comparison of density functional calculations of CNO2, NNO2 and CNF2 dissociation energies

Peter Politzer, Pat Lane

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 271 KB

english, 1996

12

A new potential surface for the reaction O(3P) + HCl(X1Σ+) → OH (X2Π) + Cl(2P)

B. Ramachandran, Jörg Senekowitsch, Robert E. Wyatt

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 505 KB

english, 1996

13

The dynamics and binding of a Type III antifreeze protein in water and on ice

Jeffry D. Madura, Mark S. Taylor, Andrzej Wierzbicki, John P. Harrington, C.S. Sikes, Frank Sönnichsen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 1.06 MB

english, 1996

14

NLO properties of interacting polyene chains

Shihyen Chen, Henry A. Kurtz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 296 KB

english, 1996

15

Carboncarbon and carbonhydrogen hyperconjugation in neutral alcohols

J.R. Tostes, P.R. Seidl, C.A. Taft, S.K. Lie, J.W. de M. Carneiro, W. Brown, W.A. Lester Jr.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 910 KB

english, 1996

16

Electron capture from excited alkali atoms by H+ at low energies

Bidhan C. Saha, Charles A. Weatherford

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 691 KB

english, 1996

17

Intramolecular hydrogen bonding and molecular structure of 2-iminomethyl-phenol and molecular structure of iminomethyl-benzene from ab initio MO calculations

Konstantin B. Borisenko, István Hargittai

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 347 KB

english, 1996

18

MP2 and CCSD(T) calculations on Hbonded and stacked formamide…formamide and formamidine…formamidine dimers

Pavel Hobza, Jiří šponer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 421 KB

english, 1996

19

Theoretical ab initio and semiempirical studies of biologically important di- and oligopyrrolic compounds: pyrromethene and protonated pyrromethene

Anatoli Korkin, Frank Mark, Kurt Schaffner, Leonid Gorb, Jerzy Leszczynski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 1.23 MB

english, 1996

20

The prediction of the 13C NMR spectra of arenes using mathematical modeling techniques

R.E. Jetton, J.R. Nanney, C.A.L. Mahaffy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 341 KB

english, 1996

21

Enzyme-catalyzed enolization reactions: a theoretical study on the energetics of concerted and stepwise pathways

Andrew L. Sargent, Mark E. Rollog, Jan E. Almlöf, Paul G. Gassman, John A. Gerlt

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 985 KB

english, 1996

22

Quantum chemical conformational analysis and X-ray structure of 4-methyl-3-thiosemicarbazide

Candee C. Chambers, Edet F. Archibong, Sam M. Mazhari, Ali Jabalameli, Jeffrey D. Zubkowski, Richard H. Sullivan, Edward J. Valente, Christopher J. Cramer, Donald G. Truhlar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 441 KB

english, 1996

23

Molecular adsorption to metal particles by applying the image charge method to CO, NH3 and pyridine

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 471 KB

english, 1996

24

Integrated integral evaluation

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 651 KB

english, 1996

25

Molecular dynamics simulations of a simple tripeptide, N-acetyl-Pro-Gly-Phe in the crystalline states: distinction of the β-turn Type I from the Type II form

Misako Aida, Akira Naito, Hazime Saitô

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 780 KB

english, 1996

26

An ab initio MO study of perfluoro-effect in thermal cyclization of buta-1,3-diene to cyclobutene

Kalathingal Thomas Giju, Eluvathingal D. Jemmis

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 422 KB

english, 1996

27

tango-95. An electronic structure program for modeling chemisorption

E.M. Patrito, P. Paredes Olivera, Harrell Sellers

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 778 KB

english, 1996

28

Orbital interpretations of carbonyl shake-up spectra

Li Yang, Hans Ågren, Vincenzo Carravetta

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 576 KB

english, 1996

29

Full CI calculations of the magnetizability and rotational g factor of the hydrogen molecule

Kenneth Ruud, Per-Olof åstrand, Trygve Helgaker, Kurt V. Mikkelsen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 329 KB

english, 1996

30

2,4-diselenouracil tautomers: structures, energies, and a comparison with uracil and 2,4-dithiouracil

Jerzy Leszczynski, Jiří šponer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 416 KB

english, 1996

31

Cluster models for lithium intercalated graphite: electronic structures and energetics

Deborah J. Hankinson, Jan Almlöf

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 878 KB

english, 1996

32

Applications of level shift corrected perturbation theory in electronic spectroscopy

Björn O. Roos, Kerstin Andersson, Markus P. Fülscher, Luis Serrano-Andrés, Kristine Pierloot, Manuela Merchán, Vicent Molina

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 1.48 MB

english, 1996

33

A grid-free DFT implementation of non-local functionals and analytical energy derivatives

Yu Cheng Zheng, Jan E. Almlöf

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 578 KB

english, 1996

34

Photoelectron spectrum of poly(methyl-n-propylsilane): a valence band theoretical interpretation

Raül Crespo, Francisco Tomás, Mari Carmen Piqueras

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 624 KB

english, 1996

35

Hartree-Fock symmetry-breaking in magnesium and nickel porphyrins

Mari Carmen Piqueras, Celeste McMichael Rohlfing

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 364 KB

english, 1996

36

How well does coupled-cluster theory predict equilibrium geometries of transition metal compounds? A study on some classical mononuclear closed shell sandwich and carbonyl complexes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 469 KB

english, 1996

37

Geometrical consequences of resonance-assisted hydrogen bonding in 2-nitrovinyl alcohol and indication of a slight attractive O…H interaction in 2-nitroethanol. An ab initio molecular orbital investigation

Tereza Varnali, István Hargittai

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 294 KB

english, 1996

38

Theoretical cluster model studies of bimetallic heterogeneous catalysis: dissociation of hydrogen on pure and rhenium-doped Pt(1,0,0)

O. Swang, E.-J. Baerends, K. Fægri Jr., O. Gropen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 908 KB

english, 1996

39

An extended geminal calculation of the three-body potential for the ground state of the helium trimer

I. Røeggen, J. Almlöf

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 498 KB

english, 1996

40

Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon

Angela K. Wilson, Tanja van Mourik, Thom H. Dunning Jr.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 747 KB

english, 1996

41

Semidirect electron propagator calculations on chlorobenzene ionization energies

V.G. Zakrzewski, J.V. Ortiz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 492 KB

english, 1996

42

A comparison of ortho, meta, and para substituent effects in tetraphenylporphyrins: insights into the nature of the porphyrin-phenyl electronic interaction

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 354 KB

english, 1996

43

Author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

File:

PDF, 49 KB

1996

44

Subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 418 KB

english, 1996

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