Geometry optimization

X-ray structure, semi-empirical MO calculations and pi-electron delocalization of 1-cyanoacetyl-5-trifluoromethyl-5-hydroxy-4,5-dihydro-1H-pyrazoles

Authors: Marcos A.P. Martins, Dayse N. Moreira, Clarissa P. Frizzo, Patrick T. Campos, Kelvis Longhi, Mara R.B. Marzari, Nilo Zanatta, and Helio G. Bonacorso
Publication year: 2010
Journal / Book title: JOURNAL OF MOLECULAR STRUCTURE

Excerpt from the article:

pyrazoles rm1 geometry

Theoretical studies on conformational features of poly (lactic acid) chain containing a racemic unit

Authors: Y. Inai and H. Ooawa
Publication year: 2010
Journal / Book title: Kobunshi Ronbunshu

Excerpt from the article:

lactic acid rm1 geometry

Characterization of the conformational ensemble from bioactive N-acylhydrazone derivatives

Authors: Laercio Pol-Fachina, Carlos Alberto Massour Fraga, Eliezer J. Barreiro, and Hugo Verli
Publication year: 2010
Journal / Book title: Journal of Molecular Graphics and Modelling

Excerpts from the article:

rm1 geometry conformational

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rm1 geometry conformational

Conformational preferences of sterically congested 2-imidazolidinone using X-ray analysis and computational studies. Part 1: Trans-1-acetyl-4,5-di-tert-butyl-2-imidazolidinone

Authors: Alaa A.-M. Abdel-Aziz, Mohamed A. Al-Omar, Adel S. El-Azab, and Takehisa Kunieda
Publication year: 2010
Journal / Book title: Journal of Molecular Structure

Excerpt from the article:

x-ray 2-imidazolidinone

Synthesis, biological, and theoretical evaluations of new 1,2,3-triazoles against the hemolytic profile of the Lachesis muta snake venom

Author(s): Vinicius R. Campos, Paula A. Abreu, Helena C. Castro, Carlos R. Rodrigues, Alessandro K. Jordao, Vitor F. Ferreira, Maria C. B. V. de Souza, Fernanda da C. Santos, Laura A. Moura, Thaisa S. Domingos, Carla Carvalho, Eladio F. Sanchez, Andre L. Fuly, and Anna C. Cunha.
Publication year: 2009
Journal / Book title: BIOORGANIC & MEDICINAL CHEMISTRY

Excerpt from the article:

geometry pre optimization

Effect of plasticizers on a PVC sensing phase for evaluation of water contamination by aromatic hydrocarbons and fuels using infrared spectroscopy

Authors: Andréa Monteiro Santana Silva, Maria Fernanda Pimentel, Ivo M. Raimundo Jr., and Yeda M.B. Almeida
Publication year: 2010
Journal / Book title: Sensors and Actuators B: Chemical

Excerpt from the article:

rm1 geometry molecular volumes

Fluorescence study of the dynamics of a star-shaped poly(var epsilon-caprolactone)s in THF: A comparison with a star-shaped poly(l-lactide)s

Authors: Martin Danko, Jan Libiszowski, Marian Wolszczak, Dusan Racko and Andrzej Duda
Publication year: 2010
Journal / Book title: Polymer

Excerpts from the article:

rm1 geometry caprolactones

Zn Pyropheophorbide a: A ß-Face Selective Nicotine Receptor

Authors: Martin Danko, Jan Libiszowski, Marian Wolszczak, Dusan Racko and Andrzej Duda
Publication year: 2010
Journal / Book title: Polymer

Excerpts from the article:

rm1 geometry nicotine

Description of pentacoordinated phosphorus under an external electric field: which basis sets and semi-empirical methods are needed?

Authors: Enrique Marcos, Josep M. Anglada, and Ramon Crehuet
Publication year: 2008
Journal / Book title: Phys. Chem. Chem. Phys.

Excerpt from the article:

rm1 geometry phosphorus

Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 Methods

Authors: Arlan da Silva Gonçalves, Tanos C. C. França, José D. Figueroa-Villarb and Pedro G. Pascutti
Publication year: 2010
Journal / Book title: JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Excerpt from the article:

rm1 geometry toxogonine