Geometry optimization

 

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

 

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

 

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