Volume 485-486; Issue none

Main
Journal of Molecular Structure
Volume 485-486; Issue none

Journal of Molecular Structure

Volume 485-486; Issue none

1

A reinvestigation of the molecular structure of dimethyl-N-nitramine by gas electron diffraction, ab initio calculations of the molecular geometry and the force field and vibrational spectra

Igor F. Shishkov, Lyudmila V. Khristenko, Victor A. Sipachev, Lev V. Vilkov, Svein Samdal, Snefrid Gundersen, Mauricio A. Palafox

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 127 KB

english, 1999

2

The molecular structure and the puckering potential function of 1,1,3,3-tetramethyl-1,3-disilacyclobutane determined by gas electron diffraction and relaxation constraints from ab initio calculations

Vladimir P. Novikov, Svetlana A. Tarasenko, Svein Samdal, Quang Shen, Lev V. Vilkov

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 322 KB

english, 1999

3

Aza analogues of nucleic acid bases: experimental determination and computational prediction of the crystal structure of anhydrous 5-azauracil

Brian S. Potter, Rex A. Palmer, Robert Withnall, Babur Z. Chowdhry, Sarah L. Price

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 424 KB

english, 1999

4

1,1,2,2-tetrachlorodisilane (Cl2HSi–SiHCl2): molecular structure, conformation and torsional potential as determined by gas-phase electron diffraction, vibrational spectroscopic data and ab initio molecular orbital calculations

Tore H. Johansen, Kolbjørn Hagen, Reidar Stølevik

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 221 KB

english, 1999

5

Lawrence S. Bartell: biographical notes

R.L. Kuczkowski

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 129 KB

english, 1999

6

Remote teacher

Magdolna Hargittai, István Hargittai

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 503 KB

english, 1999

7

Abnormally long Si–Si bonds in cyclotrisilane derivatives: nonbonded interactions?

K.-H. Chen, N.L. Allinger, V.S. Mastryukov

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 95 KB

english, 1999

8

Experimental and theoretical study of the energetics of trialkylsulfonium ions

C.A. Deakyne, D.M. Knuth, M. Meot-Ner, C.M. Breneman, J.F. Liebman

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 121 KB

english, 1999

9

Structure, ab initio harmonic force field and infrared spectrum of CH3CAs

P. Dréan, H. Bürger, J. Demaison, J.E. Boggs

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 89 KB

english, 1999

10

The molecular structure of niobium pentachloride by quantum chemical calculations and gas electron diffraction

S.K Gove, O Gropen, K Fægri, A Haaland, K.-G Martinsen, T.G Strand, H.V Volden, O Swang

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 83 KB

english, 1999

11

Molecular structure of benzamide as studied by gas-phase electron diffraction

H. Takeuchi, M. Sato, T. Tsuji, H. Takashima, T. Egawa, S. Konaka

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 138 KB

english, 1999

12

Molecular structure of dichloroacetaldehyde oxime by gas-phase electron diffraction combined with microwave spectroscopy

N. Kuze, T. Kitamoto, T. Usami, T. Sakaizumi, O. Ohashi, K. Iijima

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 198 KB

english, 1999

13

Rotational spectrum, structure and modeling of the SO2–OCS complex

S.A. Peebles, L.H. Sun, I.I. Ioannou, R.L. Kuczkowski

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 165 KB

english, 1999

14

mogadoc—a database for gasphase molecular spectroscopy and structure

J Vogt, B Mez-Starck, N Vogt, W Hutter

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 123 KB

english, 1999

15

Reinvestigation of molecular structure and conformation of gaseous l-alanine by joint analysis using electron diffraction data and rotational constants

K Iijima, M Nakano

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 139 KB

english, 1999

16

Polymorphism of methylchloromethane compounds: VIII. Low-temperature phases of t-butyl chloride

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 199 KB

english, 1999

17

The ups and downs of C–H hydrogen bonds

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 132 KB

english, 1999

18

The crystal structure of B5H9 below the 136.7 K phase transition

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 129 KB

english, 1999

19

The importance of ligand–ligand interactions in determining molecular geometry: the ligand close packing model

E.A. Robinson, G.L. Heard, R.J. Gillespie

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 327 KB

english, 1999

20

Temperature and pressure effects on the structure of liquid water

J. Urquidi, C.H. Cho, S. Singh, G.W. Robinson

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 180 KB

english, 1999

21

Some general aspects of torsional sensitivity and the GG-effect

C.-H Yu, L Schäfer, M Ramek, D.M Miller, B.J Teppen

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 599 KB

english, 1999

22

Atomic and molecular scattering processes: some steps to understand electron correlations and chemical bonds

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 242 KB

english, 1999

23

Dynamic processes and disorder in crystal structures as seen by temperature-dependent diffraction experiments

H.B. Bürgi, M. Förtsch

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 132 KB

english, 1999

24

A molecular dynamics view of some kinetic and structural aspects of melting in the acetic acid crystal

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 730 KB

english, 1999

25

Isotopic fractionation accompanying helium diffusion in basaltic glass

T.W. Trull, M.D. Kurz

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 371 KB

english, 1999

26

The equilibrium structure of propadienylidene

J. Gauss, J.F. Stanton

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 78 KB

english, 1999

27

Mixed-valence P,P-bonded diphosphorus compounds, doubly bridged by N,N′-dimethylurea: IV. An ab initio characterization of P–P bonds in model diphosphorus compounds

L.L. Lohr, W.M. Ahrens

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 273 KB

english, 1999

28

An ab initio and density functional theory study of the structure and vibrational frequencies of the CH2FO and CHF2O radicals

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 69 KB

english, 1999

29

Conjugated cyclopropyls: the molecular structures and conformations of 1,1-dicyclopropylethene and dicyclopropyl ketone as studied by gas phase electron diffraction and ab initio calculations

M. Traetteberg, P. Bakken, J.V. Quesada, V.S. Mastryukov, J.E. Boggs

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 286 KB

english, 1999

30

The molecular structure, conformation, potential to internal rotation and force field of 2-chloro-2,2-difluoroacetamide applying gas electron diffraction, quantum chemical calculations and two different methods of vibrational corrections

S. Gundersen, V.P. Novikov, S. Samdal, R. Seip, D.J. Shorokhov, V.A. Sipachev

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 247 KB

english, 1999

31

Structure and conformations of 1,1,1-trifluoromethanesulfenylamine, CF3SNH2. Gas electron diffraction, microwave spectroscopy and theoretical calculations

M. Asimus, S. Schühle, D. Christen, H. Møllendal, C.O.Della Vedova, M. Lieb, H. Oberhammer

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 265 KB

english, 1999

32

Molecular dynamics simulation of the structure and dynamics of a dodecylphosphocholine micelle in aqueous solution

T. Wymore, X.F. Gao, T.C. Wong

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 259 KB

english, 1999

33

Structure analysis of large argon clusters from gas-phase electron diffraction data: some recent results

B.W van de Waal

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 1.61 MB

english, 1999

34

Improved intermolecular force field for crystalline hydrocarbons containing four- or three-coordinated carbon

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 531 KB

english, 1999

35

Theoretical verification and extension of the McKean relationship between bond lengths and stretching frequencies

J.A. Larsson, D. Cremer

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 472 KB

english, 1999

36

Conformational and structural studies of chloromethylcyclopropane and bromomethylcyclopropane from temperature dependent FT-IR spectra of xenon solutions and ab initio calculations

J.R. Durig, S. Shen, X. Zhu, C.J. Wurrey

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 339 KB

english, 1999

37

Cahn–Hilliard-type density functional calculations for homogeneous ice nucleation in undercooled water

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 309 KB

english, 1999

38

Constrained simulations to count the glasses that a fluid samples

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 163 KB

english, 1999

39

Diagnosing long-chain branching in polyethylenes

J. Janzen, R.H. Colby

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 308 KB

english, 1999

40

Molecular electron density from electron scattering

S. Shibata, F. Hirota, T. Shioda

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 369 KB

english, 1999

41

Model structures and properties of the electron density distribution for low quartz at pressure: a study of the SiO bond

G.V Gibbs, K.M Rosso, D.M Teter, M.B Boisen Jr., M.S.T Bukowinski

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 914 KB

english, 1999

42

Cis/trans-isomerizations in 1,2-bis(2-thienyl)ethene derivatives: a joint experimental and computational approach

F. Blockhuys, R. Hoefnagels, C. Peten, C. Van Alsenoy, H.J. Geise

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 222 KB

english, 1999

43

Molecular structure of a conformer of glycine by microwave spectroscopy

S.J. McGlone, P.S. Elmes, R.D. Brown, P.D. Godfrey

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 157 KB

english, 1999

44

Methyl rotational barriers in the E-forms of methyl esters

K.B Wiberg, R.K Bohn, H Jimenez-Vazquez

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 294 KB

english, 1999

45

Electron diffraction studies on mixed Ar+N2 clusters

G. Torchet, M.-F. de Feraudy, Y. Loreaux

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 202 KB

english, 1999

46

Alternative force field models for ansa-zirconocene complexes—vibrational and structural studies on Me2Si-bridged and tert-butyl-substituted representatives

H.-H. Brintzinger, M.-H. Prosenc, F. Schaper, A. Weeber, U. Wieser

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 306 KB

english, 1999

47

Extension of a regularizing algorithm for the determination of equilibrium geometry and force field of free molecules from joint use of electron diffraction, molecular spectroscopy and ab initio data on systems with large-amplitude oscillatory motion

I.V. Kochikov, Yu.I. Tarasov, V.P. Spiridonov, G.M. Kuramshina, A.G. Yagola, A.S. Saakjan, M.V. Popik, S. Samdal

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 239 KB

english, 1999

48

Critique of the determination of equilibrium cluster distributions by means of “direct simulation”

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 157 KB

english, 1999

49

The freezing transition in SF6

C. Moon, G.S. Pawley

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 163 KB

english, 1999

50

Dendrimer photoantenna supermolecules: energetic funnels, exciton hopping and correlated excimer formation

S.F. Swallen, R. Kopelman, J.S. Moore, C. Devadoss

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 495 KB

english, 1999

51

The role of specific solvent modes in the non-radiative relaxation of an excess electron in methanol

A.A Mosyak, O.V Prezhdo, P.J Rossky

Journal:

Journal of Molecular Structure

Year:

1999

Language:

english

File:

PDF, 105 KB

english, 1999