Volume 21, Issue 3

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June 2010

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23 articles in this issue

Lev V. Vilkov (1931–2010): scientist, friend, editorial board member
István Hargittai
Editorial 02 April 2010 Pages: 469 - 470
Pioneer of hyaluronan structural chemistry and other studies of polysaccharides: Torvard C. Laurent (1930–2009)
István Hargittai
Editorial 07 April 2010 Pages: 471 - 480
What is the enthalpy of formation of acrylonitrile?
Rafael Notario
Maria Victoria Roux
Joel F. Liebman
Short Communication 21 January 2010 Pages: 481 - 484
Complete ¹H and ¹³C NMR signal assignments and chemical shift calculations of four 1,2,4-oxadiazole-based light-emitting liquid crystals
Ricardo O. Silva
Ricardo A. W. Neves Filho
Hugo Gallardo
Original Research 13 January 2010 Pages: 485 - 494
Selected AChE reactivators in different crystalline environment: salts and enzyme
Agnieszka Skórska-Stania
Magdalena Śliwa
Jiri Dohnal
Original Research 07 January 2010 Pages: 495 - 501
Crystal structure of the biclotymol–N,N-dimethylacetamide solvate 1:1: experimental and theoretical conformational analysis of biclotymol molecule
Béatrice Nicolaï
Nathalie Mahé
Original Research 07 January 2010 Pages: 503 - 510
Simvastatin: structure solution of two new low-temperature phases from synchrotron powder diffraction and ss-NMR
Michal Hušák
Bohumil Kratochvíl
Jan Rohlíček
Original Research 09 January 2010 Pages: 511 - 518
Theoretical simulation of CdTe nanocrystals in aqueous synthesis
Shuhong Xu
Chunlei Wang
Yiping Cui
Original Research 08 January 2010 Pages: 519 - 525
Interplay of thermochemistry and Structural Chemistry, the journal (volume 16, 2005) and the discipline
Maja Ponikvar-Svet
Loryn R. Keating
Joel F. Liebman
Review Article 23 January 2010 Pages: 527 - 540
Structural aspects in polymers: interconnections between conformational parameters of the polymers with their physical properties
Inga Ronova
Original Research 23 January 2010 Pages: 541 - 553
On the relationships between molecular conformations and intermolecular contacts toward crystal self-assembly of mono-, di-, tri-, and tetra-oxygenated xanthone derivatives
Rodrigo S. Corrêa
Marcelo H. dos Santos
Javier Ellena
Original Research 26 January 2010 Pages: 555 - 563
Combined DFT with NBO and QTAIM studies on the hydrogen bonds in (CH₃OH)_n (n = 2–8) clusters
Zhengguo Huang
Lei Yu
Yumei Dai
Original Research 26 January 2010 Pages: 565 - 572
Exploring the structural and electronic properties of nitrogen-containing exohydrogenated carbon nanotubes: a quantum chemistry study
M. Leonor Contreras
Diego Avila
Roberto Rozas
Original Research 28 January 2010 Pages: 573 - 581
The tunability of the electronic structures for poly(carbosilylsilanes): a theoretical study
Yunqiao Ding
Shengyu Feng
Kai Jin
Original Research 02 February 2010 Pages: 583 - 592
Novel α-spirocyclic (alkyl)(amino)carbenes at the theoretical crossroad of flexibility and rigidity
M. Z. Kassaee
M. R. Momeni
S. M. Musavi
Original Research 06 February 2010 Pages: 593 - 598
Synthesis, spectral and structural studies of oxovanadium(IV/V) complexes derived from 2-hydroxyacetophenone-3-hydroxy-2-naphthoylhydrazone: polymorphs of oxovanadium(V) complex [VOL(OCH₃)]
M. R. Prathapachandra Kurup
E. B. Seena
Mini Kuriakose
Original Research 09 February 2010 Pages: 599 - 605
Geometrical and energetical aspects of structure of 3,6-di-tert-butyl-o-benzoquinones
G. K. Fukin
A. V. Cherkasov
G. A. Abakumov
Original Research 02 February 2010 Pages: 607 - 611
New hybrids of clozapine and haloperidol and their isosteric analogues: synthesis, X-ray crystallography, conformational analysis and preliminary pharmacological evaluation
Ben Capuano
Ian T. Crosby
Elizabeth Yuriev
Original Research 05 February 2010 Pages: 613 - 628
Polymorphism for a novel phosphoramidate; NMR and X-ray crystallography
Khodayar Gholivand
Farzaneh Afshar
Karim Zare
Original Research 11 February 2010 Pages: 629 - 636
The new arsine ruthenium(III) complex with pyrazole ligand
J. G. Małecki
R. Kruszynski
Original Research 06 February 2010 Pages: 637 - 641
Ab initio and DFT studies of hydrogen bond interactions in difluoroacetic acid dimer
Alireza Najafi Chermahini
Ali Moaddeli
Abbas Teimouri
Original Research 10 February 2010 Pages: 643 - 649
Computational investigation on 2,6-diamino-3,5-dinitropyridine-1-oxide crystal
Zhi-Wei He
Su-Qin Zhou
Zu-Liang Liu
Original Research 11 February 2010 Pages: 651 - 656
First-principles band gap criterion for impact sensitivity of energetic crystals: a review
Weihua Zhu
Heming Xiao
Review Article 12 February 2010 Pages: 657 - 665

Volume 21, Issue 3

Lev V. Vilkov (1931–2010): scientist, friend, editorial board member

Pioneer of hyaluronan structural chemistry and other studies of polysaccharides: Torvard C. Laurent (1930–2009)

What is the enthalpy of formation of acrylonitrile?

Complete ¹H and ¹³C NMR signal assignments and chemical shift calculations of four 1,2,4-oxadiazole-based light-emitting liquid crystals

Selected AChE reactivators in different crystalline environment: salts and enzyme

Crystal structure of the biclotymol–N,N-dimethylacetamide solvate 1:1: experimental and theoretical conformational analysis of biclotymol molecule

Simvastatin: structure solution of two new low-temperature phases from synchrotron powder diffraction and ss-NMR

Theoretical simulation of CdTe nanocrystals in aqueous synthesis

Interplay of thermochemistry and Structural Chemistry, the journal (volume 16, 2005) and the discipline

Structural aspects in polymers: interconnections between conformational parameters of the polymers with their physical properties

On the relationships between molecular conformations and intermolecular contacts toward crystal self-assembly of mono-, di-, tri-, and tetra-oxygenated xanthone derivatives

Combined DFT with NBO and QTAIM studies on the hydrogen bonds in (CH₃OH)_n (n = 2–8) clusters

Exploring the structural and electronic properties of nitrogen-containing exohydrogenated carbon nanotubes: a quantum chemistry study

The tunability of the electronic structures for poly(carbosilylsilanes): a theoretical study

Novel α-spirocyclic (alkyl)(amino)carbenes at the theoretical crossroad of flexibility and rigidity

Synthesis, spectral and structural studies of oxovanadium(IV/V) complexes derived from 2-hydroxyacetophenone-3-hydroxy-2-naphthoylhydrazone: polymorphs of oxovanadium(V) complex [VOL(OCH₃)]

Geometrical and energetical aspects of structure of 3,6-di-tert-butyl-o-benzoquinones

New hybrids of clozapine and haloperidol and their isosteric analogues: synthesis, X-ray crystallography, conformational analysis and preliminary pharmacological evaluation

Polymorphism for a novel phosphoramidate; NMR and X-ray crystallography

The new arsine ruthenium(III) complex with pyrazole ligand

Ab initio and DFT studies of hydrogen bond interactions in difluoroacetic acid dimer

Computational investigation on 2,6-diamino-3,5-dinitropyridine-1-oxide crystal

First-principles band gap criterion for impact sensitivity of energetic crystals: a review

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