Volume 1009; Issue none

Main
Journal of Molecular Structure
Volume 1009; Issue none

Journal of Molecular Structure

Volume 1009; Issue none

1

Conformations of some lower-size large-ring cyclodextrins derived from conformational search with molecular dynamics and principal component analysis

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 875 KB

english, 2012

2

Theoretical and infrared studies on the conformations of monofluorophenols

Marilua A. Moreira, Rodrigo A. Cormanich, Fátima M.P. de Rezende, Josué M. Silla, Cláudio F. Tormena, Roberto Rittner, Teodorico C. Ramalho, Matheus P. Freitas

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 470 KB

english, 2012

3

The infrared band intensities and other properties of the homodimers of the methyl and silyl halides: An ab initio study

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 307 KB

english, 2012

4

Conformational and structural studies of isopropylamine from temperature dependent Raman spectra of xenon solutions and ab initio calculations

James R. Durig, Joshua J. Klaassen, Ikhlas D. Darkhalil, Wouter A. Herrebout, Johan J.J. Dom, Benjamin J. van der Veken

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 464 KB

english, 2012

5

DFT and experimental study on the IR spectra and structure of acesulfame sweetener

Angelina D. Popova, Evelina A. Velcheva, Bistra A. Stamboliyska

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 574 KB

english, 2012

6

IR spectra and structure of 2-{5,5-dimethyl-3-[(2-phenyl)vinyl]cyclohex-2-enylidene}-malononitrile and its potassium cyanide and sodium methoxide carbanionic adducts: Experimental and B3LYP theoretical studies

Simeon S. Stoyanov, Jordan A. Tsenov, Denitsa Y. Yancheva

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 555 KB

english, 2012

7

Basis set selection for the calculation of the IR fundamental intensities for 1,1-C2H2F2 and F2CO

Arnaldo F. Silva, Daniely X. Soares, Sergio H.D.M. Faria, Roy E. Bruns

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 405 KB

english, 2012

8

The effect of metal binding on the characteristic infrared band intensities of ligands of biological interest

Todor Dudev, Carmay Lim

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 416 KB

english, 2012

9

The polarized IR and Raman spectra of the diglycine hydrochloride crystal

Jan Baran, Austin J. Barnes, Henryk Ratajczak

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 722 KB

english, 2012

10

Rationalizing IR intensities in terms of electronic parameters

Diana Cheshmedzhieva, Valia Dimitrova, Boriana Hadjieva, Sonia Ilieva

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 335 KB

english, 2012

11

Measurement and applications of absolute infrared intensities

C. Dale Keefe, Tiffany Wilcox, Erica Campbell

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 536 KB

english, 2012

12

Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case

Malgorzata Biczysko, Julien Bloino, Ivan Carnimeo, Paweł Panek, Vincenzo Barone

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 626 KB

english, 2012

13

The S–H⋯N versus O–H⋯N hydrogen bonding in the ammonia complexes with CH3OH and CH3SH

Katarzyna Grzechnik, Konstanty Rutkowski, Zofia Mielke

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 453 KB

english, 2012

14

Silylidene (SiCH2) and its isomers: Anharmonic rovibrational analyses for silylidene, silaacetylene, and silavinylidene

Tongxiang Lu, Qiang Hao, Jeremiah J. Wilke, Yukio Yamaguchi, De-Cai Fang, Henry F. Schaefer III

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 451 KB

english, 2012

15

Intramolecular interactions in polymethylenic chains with polar end groups: The spectroscopic signature

Alberto Milani, Chiara Castiglioni, Luigi Brambilla, Giuseppe Zerbi

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 897 KB

english, 2012

16

The role of intensities in determining characteristics of spectroscopic networks

Tibor Furtenbacher, Attila G. Császár

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 651 KB

english, 2012

17

A group increment scheme for infrared absorption intensities of greenhouse gases

Sara I. Kokkila, Partha P. Bera, Joseph S. Francisco, Timothy J. Lee

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 321 KB

english, 2012

18

Scientific biography of Professor Boris Galabov

Henry F. (Fritz) Schaefer III

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 160 KB

english, 2012

19

Editorial board

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 29 KB

english, 2012

20

Volume contents

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 149 KB

english, 2012

21

Photograph of Boris Galabov

Journal:

Journal of Molecular Structure

Year:

2012

File:

PDF, 113 KB

2012

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