Volume 200; Issue none

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Journal of Molecular Structure: THEOCHEM
Volume 200; Issue none

Journal of Molecular Structure: THEOCHEM

Volume 200; Issue none

1

Preface

W.J. Orville-Thomas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 72 KB

english, 1989

2

Deviations from idealised geometry: a comparison of microwave and electron diffraction data with ab initio calculations: Part I. Nitriles

Michael H. Palmer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1007 KB

english, 1989

3

Ab initio vibrational spectra of HCN · HF and HF · HCN hydrogen-bonded dimers: mechanical and electrical anharmonicities

W.B. De Almeida, J.S. Craw, Alan Hinchliffe

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 752 KB

english, 1989

4

The lengthening of the H-X bond in B · H-X van der waals complexes

M.O. Bulanin, V.P. Bulychev, K.G. Tokhadze

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 507 KB

english, 1989

5

Spectra and structure of organophosphorus compounds: Part XLIII. Far-infrared spectra and ab initio calculations of ethylphosphine

J.R. Durig, M.S. Lee, R.J. Harlan, T.S. Little

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.17 MB

english, 1989

6

Kinetics and mechanism of the enantiomerization of tetracoordinated boron chelate complexes

M.S. Korobov, G.S. Borodkin, N.I. Borisenko, T.A. Ryskina, L.E. Nivorozhkin, V.I. Minkin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 621 KB

english, 1989

7

IR continua of hydrogen bonds and hydrogen-bonded systems, calculated proton polarizabilities and line spectra

Georg Zundel, Michael Eckert

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.23 MB

english, 1989

8

Conformers and vibrational spectra of pyruvic acid: an ab initio study

J. Murto, T. Raaska, H. Kunttu, M. Räsänen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 544 KB

english, 1989

9

Atomic dynamics and molecular structure

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.16 MB

english, 1989

10

Structure and energetics of weakly bound complexes: systems incorporating NH3 and PH3

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 964 KB

english, 1989

11

Etude par spectroscopic Raman et infrarouge des verres de pseudo-spin Rb0,65(NH4)0,35H2PO4

N. Le Calve, F. Romain, M.H. Limage, A. Novak

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

File:

PDF, 901 KB

1989

12

Optimist and pessimist again, or six years after

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.19 MB

english, 1989

13

Conformational aspects of α-hydroxy carboxylic acids, the heralds of stereochemistry

Pieter F.W. Stouten, Loes M.J. Kroon-Batenburg, Jan Kroon

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.19 MB

english, 1989

14

Ab initio studies of structural features not easily amenable to experiment: Part 70. On the additivity principle in structure-conformation relations: quantitative predictions of some conformational structural trends in aliphatic ketones from acetone and butanone

Lothar Schäfer, Khamis Siam, John D. Ewbank

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.04 MB

english, 1989

15

Double proton transfer in the dihydroxyethylene-glyoxal complex

Akitomo Tachibana, Masahiko Koizumi, Eishi Tanaka, Tokio Yamabe, Kenichi Fukui, Tsutomu Minato

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 589 KB

english, 1989

16

If you want to be leader, think!

Nenad Trinajstić

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 455 KB

english, 1989

17

Photolysis of allene-ozone mixtures in cryogenic matrices: Part 2. Formation of propadienol

Karen A. Singmaster, George C. Pimentel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 637 KB

english, 1989

18

Conformational analysis of n-butyl cyanide

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 524 KB

english, 1989

19

Enumeration of kekulé structures: perforated rectangles

Chen Rong-Si, S.J. Cyvin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 539 KB

english, 1989

20

Waffles

S.J. Cyvin, J. Brunvoll, B.N. Cyvin, R. Tošić, M. Kovačević

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 841 KB

english, 1989

21

How reliable are ab initio calculations? Experimental and theoretical investigation of the structure and conformation of chlorocarbonyl isocyanate, ClC(O)NCO

Hans-Georg Mack, Heinz Oberhammer, C.O. Della Védova

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 815 KB

english, 1989

22

Computerized infrared spectroscopy: beginnings and some stops by the wayside

R.Norman Jones, Henry H. Mantsch, Douglas J. Moffatt

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 683 KB

english, 1989

23

A critique of frontier orbital theory

Michael J.S. Dewar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.56 MB

english, 1989

24

Chemical ionization of chloromethanes for matrix isolation spectroscopy

Jale Hacaloglu, Lester Andrews

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 862 KB

english, 1989

25

Electronic structures of electron donor-acceptor complexes: results from ultraviolet photoelectron spectroscopy and molecular orbital calculations

T. Pradeep, C.N.R. Rao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 940 KB

english, 1989

26

Cl-nuclear quadrupole coupling in the microwave spectra of 1-chloroadamantane and t-butyl chloride

M.C. Ellis, A.C. Legon, C.A. Rego, D.J. Millen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 376 KB

english, 1989

27

Two approaches to the computational determination of molecular structure: the torsional angle in tolane and the effect of fluorination on the structure of oxirane

Svein Saebø, Jan Almlöf, James E. Boggs, Jeffrey G. Stark

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1016 KB

english, 1989

28

Matrix isolation radiation chemistry and photochemistry: electronic absorption spectra of o-xylylene and benzocyclobutene radical cations; localization of koopmans and non-koopmans bands in the photoelectron spectra of o-xylylene, styrene, toluene, o-xylene and benzocyclobutene

Karl Kesper, Norbert Münzel, Walter Pietzuch, Harald Specht, Armin Schweig

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.69 MB

english, 1989

29

Rational design in genetic engineering: dream or reality? A priori predictions for thrombin and ribonuclease a mutants

Gábor Náray-Szabó, Jenö Nagy, Attila Bérces

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 673 KB

english, 1989

30

Vibrational and conformational analysis of isopropylnitrite

B.J. Van Der Veken, R. Maas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.43 MB

english, 1989

31

The vibrational spectra, molecular structure and conformation of organic azides: Part XI. An ab initio, IR matrix isolation and Raman temperature study of 3-azidopropene (allylazide)

Anton Gatial, Peter Klaeboe, Claus Jørgen Nielsen, Hanno Priebe

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.19 MB

english, 1989

32

The UHF extension of the quantum theory of valence and bonding

Jorge A. Medrano, Roberto C. Bochicchio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 568 KB

english, 1989

33

Near-infrared hadamard transform raman spectrometry

A.P. Bohlke, J.D. Tate, J.S. White, J.V. Paukstelis, R.M. Hammaker, W.G. Fateley

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 788 KB

english, 1989

34

Structure and bonding of hydrogen halide complexes: An ab initio calculation of the 1:1 species

Y. Hannachi, B. Silvi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 845 KB

english, 1989

35

An infrared study of the effect of solvated electrons in liquid ammonia on wood surfaces

Noel L. Owen, Zenon Pawlak

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 630 KB

english, 1989

36

Ab initio molecular orbital calculations of the IR spectra of hydrogen bonded complexes of water, ammonia and hydroxylamine: Part 4. Two dimers of hydroxylamine

G.A. Yeo, T.A. Ford

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.55 MB

english, 1989

37

MNDO/H and AM1 calculations on the formic acid-methylamine complexes

J. Koller, D. Hadži

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 538 KB

english, 1989

38

Bond polar parameters for dimethyl ether from ab initio mo calculations and experimental infrared intensities

S. Ilieva, B. Galabov, J.R. Durig

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 618 KB

english, 1989

39

The influence of molecular rigidity on enthalpy and entropy

P. Huyskens, P. Vandevijvere, G. Siegel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 628 KB

english, 1989

40

The strange behaviour of the hydrogen bond complexes of 1,8-bis(dimethylamino) naphthalene in solution

Z. Pawelka, Th. Zeegers-Huyskens

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 554 KB

english, 1989

41

On the complementarity of theoretical and experimental approaches to chemical problems

G. Leroy, M. Sana, C. Wilante, D. Peeters

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 931 KB

english, 1989

42

(NH)6 The amino-analog of cyclohexane: a laboratory for the understanding of lone-pair effects on molecular geometry

Charles P. Blahous III, Henry F. Schaefer III

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 1.28 MB

english, 1989

43

Author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

File:

PDF, 67 KB

1989

44

Subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 319 KB

english, 1989

45

A different orbitals for different spins Hartree-Fock and many-body approach to high temperature superconductivity systems

J. Ladik, C.-M. Liegener

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 283 KB

english, 1989

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