Volume 180; Issue none

Main
Journal of Molecular Structure: THEOCHEM
Volume 180; Issue none

Journal of Molecular Structure: THEOCHEM

Volume 180; Issue none

1

Conformation, electrostatic potential and pharmacophoric pattern of GABA (gamma-aminobutyric acid) and several GABA inhibitors

Devashis Majumdar, Sephali Guha

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 988 KB

english, 1988

2

Extension of AM1 to the halogens

Michael J.S. Dewar, Eve G. Zoebisch

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 1.23 MB

english, 1988

3

Calculations on the electron affinities of the phosphorus atom and its hydrides (PHn, n=0–4)

Minh Tho Nguyen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 463 KB

english, 1988

4

Valence bond analysis of molecular orbital wavefunctions: The ionicity of the B1σu+ state of H2

Padeleimon Karafiloglou, G. Theodorakopoulos, I.D. Petsalakis

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 375 KB

english, 1988

5

The nonplanarity of the ring and displacement of the substituent group in the orthogonal conformers of toluene, ethylbenzene, styrene and nitrosobenzene: A molecular orbital study

Philip George, Charles W. Bock, Mendel Trachtman, Glen H. Penner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 403 KB

english, 1988

6

MO theoretical calculations of EPR parameters of vanadium compounds: Part 1. CNDO/2 calculations of g tensors and anisotropic hyperfine structure tensors(B) of vanadium-containing compounds

Friedrich Ritschl, Helmut Haberlandt

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 1.19 MB

english, 1988

7

Ab initio molecular orbital calculations of the IR spectra of hydrogen bonded and lithium bonded complexes of ammonia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 795 KB

english, 1988

8

An ab initio study of the structural properties of β-substituted ethyl-free radicals

Fernando Bernardi, Jacques Fossey

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 846 KB

english, 1988

9

Hartree-fock instabilities in (SN)x systems: (SN)6

M. Bénard, W.G. Laidlaw

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 557 KB

english, 1988

10

Calculations of the conformational properties of acyclonucleosides: Part 2. Comparison of active and nonactive compounds

T.A. Wesołowski, A. Godzik, M. Geller

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 471 KB

english, 1988

11

On the electronic structure and conduction properties of aperiodic proteins: Study of six-component polypeptide chains

A.K. Bakhshi, P. Otto, J. Ladik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 670 KB

english, 1988

12

The vibrational spectrum of CH2DNO2

Ray Engelke, David Schiferl, William L. Earl

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 519 KB

english, 1988

13

Ab initio investigation of the nature of bonding in LiX dimers with first row substituents

A.B. Sannigrahi, Tapas Kar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 764 KB

english, 1988

14

Calculated structures and electrostatic potentials of some 1,4-dioxazines and 1,4-dioxadiazines

Jane S. Murray, Peter Politzer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 767 KB

english, 1988

15

The geometry and internal rotational barrier of carbamic acid and several derivatives

Milan Remko, Steve Scheiner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 912 KB

english, 1988

16

The bonding rules of MoFeS cluster compounds

Liu Chun-Wan, Lin Zhen-Yang, Lu Jia-Xi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 1.00 MB

english, 1988

17

Theoretical analysis of the potential functions hindering the internal rotation of CHO—SH, CFO—SH and HO—NO

Alejandro Toro-Labbé

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 838 KB

english, 1988

18

Mollesse d'un atome dans une molecule et definition de la mollesse d'un groupement fonctionnel: Une echelle LCAO

Mario Giambiagi, Myriam Segre De Giambiagi, Jose Maria Pires, Paulo Pitanga

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

File:

PDF, 570 KB

1988

19

RHF and UHF MINDO/3 study on the molecular structures of galvinoxyl and N-galvinoxyl radicals

Osamu Kikuchi, Ohgi Takahashi, Kenji Morihashi, Mitsunobu Nakayama

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 355 KB

english, 1988

20

Ab initio molecular orbital calculations of the infrared spectra of interacting water molecules: Part 1. Complexes of water with nitrogen, neon and argon

M.J. Bräsler, V.C.E. Carr, M.G. Gerazounis, N.R. Jugga, G.A. Yeo, T.A. Ford

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 1.50 MB

english, 1988

21

Medium effects on the molecular electronic structure: Part 2. The application of the theory of medium effects in the framework of the CNDO and INDO methods

H. Hoshi, M. Sakurai, Y. Inoue, R. Chûjô

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 873 KB

english, 1988

22

A quantum chemical study of the electroreduction of 2-cyclohexen-1-one

Juan J. Novoa, Enrique Brillas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 722 KB

english, 1988

23

Structures and energies in some simple germylenes, Gexy (X, Y = H, F, Cl): A test of the MIDI- 1 basis set

Mary C. Kerins, Noel J. Fitzpatrick, Minh Tho Nguyen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 682 KB

english, 1988

24

Increased valence theory and the four electron reduction of O2 to H2O

A. Van Der Putten, A. Elzing, W. Visscher, E. Barendrecht, R.D. Harcourt

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 648 KB

english, 1988

25

Molecular orbital calculations on anthrone

Ted Schaefer, Rudy Sebastian

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 336 KB

english, 1988

26

Molecular orbital description of the polythiazyl polymer: Part 2. MNDO calculations of a structure with chlorine as a model dopant

L.A. Soares II, R.H. de A. Santos, M. Trsic

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 244 KB

english, 1988

27

Benzenoid hydrocarbons with trigonal symmetry: Enumeration and kekulé structure counts

S.J. Cyvin, J. Brunvoll, B.N. Cyvin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 849 KB

english, 1988

28

Ab initio studies of structural features not easily amenable to experiment: Part 62. The 4–21G optimized structure of the steroid, 4,4-dimethylandrostan-3-one

Christian van Alsenoy, Krzysztof Wolinski, Khamis Siam, Lothar Schäfer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 651 KB

english, 1988

29

On the structure of the BH4 radical and its potential energy surface for rearrangement and dissociation: An ab initio MO study

Michael N. Paddon-row, Stephen S. Wong

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 1.86 MB

english, 1988

30

Theoretical modelling of pyrolysis reactions: Thermal retroaldol reactions of β-hydroxy compounds

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 286 KB

english, 1988

31

Quantumchemical (MNDO SCF/CI) calculations of the chiroptical properties of twisted conjugated diene and dione chromophores: Rejoinder to a comment

M.C.A. Donkersloot, H.M. Buck

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 122 KB

english, 1988

32

The quantum universe : by Tony Hey and Patrick Walters, Cambridge University Press, Cambridge, 1987, pp. 180, price £27.50 (hard cover), £9.95 (paperback)

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 82 KB

english, 1988

33

Graph theory and topology in chemistry : edited by R.B. King and D.H. Rouvray Elsevier Science Publishers, Amsterdam and New York, 1987, pp. 575, price U.S. $183.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 128 KB

english, 1988

34

Author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

File:

PDF, 46 KB

1988

35

Subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1988

Language:

english

File:

PDF, 225 KB

english, 1988