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

  ...

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

 

Quantum chemical study of the energetics and directionality of acid-catalyzed aromatic epoxide ring openings

Authors: RORY KORZAN, BRIAN UPTON, KENNETH TURNBULL, and PAUL G. SEYBOLD
Publication year: 2010
Journal / Book title: International Journal of Quantum Chemistry

Excerpt from the article:

rm1 epoxide geometry

 

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

 

Conformational Equilibria of TADDOL-s in Solution Investigated by Vibrational Circular Dichroism

Authors: CORNELIA UNCUTA, EMERIC BARTHA, DRAGOS GHERASE, FLORINA TEODORESCU, CONSTANTIN DRAGHICI, DOMINIQUE CAVAGNAT, NICOLAS DAUGEY, DANIEL LIOTARD, AND THIERRY BUFFETEAU
Publication year: 2010
Journal / Book title: CHIRALITY

Excerpt from the article:

rm1 geometry taddol-s

 

Quantum Chemical Study of the Energetics and Directionality of Acid-Catalyzed Aromatic Epoxide Ring Openings

Authors: RORY KORZAN, BRIAN UPTON, KENNETH TURNBULL, AND PAUL G. SEYBOLD
Publication year: 2010
Journal / Book title: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Excerpt from the article:

rm1 geometry aromatic epoxides

 

Hydrogenation and Conformational Analysis of (1R,2R,6S)-3-Methyl-6-(1-methylethenyl)cyclohex-3-ene-1,2-diol

Authors: O. V. Ardashov, A. M. Genaev, I. V. Il’ina, D. V. Korchagina, K. P. Volcho, and N. F. Salakhutdinov
Publication year: 2011
Journal / Book title: RUSSIAN JOURNAL OF ORGANIC CHEMISTRY

Excerpt from the article:

rm1 hydrogenation geometry

 

The Self-Assembly of Diblock Copolymers MePEG-b-PAAm into Micellar Structures and Their Interaction with Doxorubicin

Authors: L. R. KUNITSKAYA, T. B. ZHELTONOZHSKAYA, V. A. ALEINICHENKO, A. D. ROSHAL, AND I. K. KHAYETSKY
Publication year: 2011
Journal / Book title: Molecular Crystals and Liquid Crystals

Excerpt from the article:

rm1 geometry doxorubicin

 

Relative Stability of Isomeric Carbocations with Migrating Groups in the Neighboring Positions

Authors: A. M. Genaev and V. G. Shubin
Publication year: 2011
Journal / Book title:  Russian Journal of Organic Chemistry

Excerpt from the article:

rm1 optimize geometry isomeric carbocation

 

X-RAY DIFFRACTION AND QUANTUM-CHEMICAL ANALYSIS OF A SINGLE CRYSTAL OF 2,5-DIMETHYL-3,4-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

Authors: Ya. P. Kovalskyi, V. V. Kinzhybalo, N. M. Karpiak, and G. O. Marshalok
Publication year: 2011
Journal / Book title: Chemistry of Heterocyclic Compounds

Excerpt from the article:

rm1 x-ray diffraction structure

 

Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids

Authors: Adam Duong, Marc-André Dubois, Thierry Maris, Valrie Mtivaud, Ji-Hyun Yi, Antonio Nanci, and Alain Rochefort, and James D. Wuest
Publication year: 2011
Journal / Book title: Journal of Physical Chemistry C

Excerpt from the article:

rm1 geometry diaminotriazines

 

Executing and Rationalising the Synthesis of a Difluorinated Analogue of a Ring-expanded Calystegine B2

Authors: Sara H. Kyne, Jonathan A. L. Miles, Jonathan M. Percy, and Kuldip Singh
Publication year: 2011
Journal / Book title: Journal Org. Chem.

Excerpt from the article:

rm1 geometry transition structures

 

Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene

Authors: A. Camilo, Jr., R.P.B. dos Santosb, V.R. Coluci and D.S. Galvao
Publication year: 2011
Journal / Book title: Molecular Simulation

Excerpts from the article:

rm1 geometry trans-stilbene

 ...

rm1 geometry trans-stilbene

 

A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules

Authors: Flavio Forti, Claudio N. Cavasotto, Modesto Orozco, Xavier Barril, and F. Javier Luque
Publication year: 2012
Journal / Book title: Journal of Chemical Theory and Computation

Excerpt from the article:

rm1 conformational flexibility

 

Synthetic Studies toward C-Glucosidic Ellagitannins: A Biomimetic Total Synthesis of 5-O-Desgalloylepipunicacortein A

Authors: Galle Malik, Anna Natangelo, Jaime Charris, Laurent Pouységu, Stefano Manfredini, Dominique Cavagnat, Thierry Buffeteau, Denis Deffieux, and Stéphane Quideau
Publication year: 2012
Journal / Book title: Chemistry: A European Journal

Excerpt from the article:

rm1 geometry glucosidic ellagitannins

 

Structural significance of hypermodified nucleic acid base hydroxywybutine (OHyW) which occur at 37th position in the anticodon loop of yeast tRNAPhe

Authors: Navanath M. Kumbhar, Bajarang V. Kumbhar, and Kailas D. Sonawane
Publication year: 2012
Journal / Book title: Journal of Molecular Graphics and Modelling

Excerpt from the article:

rm1 geometry hydroxywybutine RNA