Search Results

Theoretical evaluation of the order of reactivity of transfer agents utilized in RAFT polymerization: group Z

Authors: Rodríguez-Sanchez, Isis; Glossman-Mitnik, Daniel; Zaragoza-Contreras, E.

Source: Journal of Molecular Modeling, Volume 15, Number 9, September 2009 , pp. 1133-1143(11)

Publisher: Springer

First-Principle Calculation of Elastic Compliance Coefficients for BiFeO3

Authors: Wang, Y. L.; Wu, Z. H.; Deng, Z. C.; Chu, L. Z.; Liu, B. T.; Liang, W. H.; Fu, G. S.

Source: Ferroelectrics, Volume 386, Number 1, 2009 , pp. 133-138(6)

Publisher: Taylor and Francis Ltd

Computational Notes on the Reactivity of Some Functional Groups

Authors: Ibrahim, Medhat; Mahmoud, Abdel Aziz

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 7, July 2009 , pp. 1523-1526(4)

Publisher: American Scientific Publishers

Effect of surface heterogeneity steps-terraces in a mean field model for the catalytic CO-NO reaction

Authors: Cortés, Joaquín; Valencia, Eliana

Source: Canadian Journal of Chemistry, Volume 87, Number 4, 1 April 2009 , pp. 571-581(11)

Publisher: NRC Research Press

The Computational Vibrational and Ultraviolet Spectra Study of Endohedral Dimetallofullerene La₂ @ C₈₀

Authors: Zhang, Junfeng; Ge, Mei; Miao, Xiangyang; Li, Shenmin; Hao, Ce; Jia, Xiangfu

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 2, February 2009 , pp. 459-463(5)

Publisher: American Scientific Publishers

THE IMPACT OF ACCEPTOR DOPANT MAGNESIUM AND OXYGEN VACANCY DEFECTS ON THE LATTICE OF BARIUM STRONTIUM TITANATE

Authors: SAAL, J.; ANDELM, J.; NOTHWANG, W.D.; COLE, M.W.

Source: Integrated Ferroelectrics, Volume 101, Number 1, 2008 , pp. 142-151(10)

Publisher: Taylor and Francis Ltd

An accurate theory for the square-well potential: from long to short well width

Author: Tang, Yiping

Source: Molecular Physics, Volume 106, Numbers 21-23, November 2008 , pp. 2431-2439(9)

Publisher: Taylor and Francis Ltd

A Fast Matrix Inverse Algorithm for the NEGF + DFT Approach with Localized Basis Functions

Authors: Qian, Zekan; Hou, Shimin; Li, Rui; Shen, Ziyong; Zhao, Xingyu; Xue, Zengquan

Source: Journal of Computational and Theoretical Nanoscience, Volume 5, Number 4, April 2008 , pp. 671-676(6)

Publisher: American Scientific Publishers

DFT-based de novo QSAR of Phenoloxidase Inhibitors

Authors: Pasha, Farhan Ahmad; Muddassar, Muhhammad; Beg, Yakub; Cho, Seung Joo

Source: Chemical Biology & Drug Design, Volume 71, Number 5, May 2008 , pp. 483-493(11)

Publisher: Blackwell Publishing

DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors

Authors: Wang, Hengliang; Wang, Xueye; Wang, Hanlu; Wang, Ling; Liu, Aihong

Source: Journal of Molecular Modeling, Volume 13, Number 1, January 2007 , pp. 147-153(7)

Publisher: Springer

A Theoretical Study of the Interaction Between Cytosine and BX₃ (X = F, Cl) Systems

Authors: Dong, Weibo; Wang, Haijun; Ren, Xiaohui; Shan, Yanyan; Ge, Qingyu

Source: Journal of Solution Chemistry, Volume 36, Number 4, April 2007 , pp. 549-561(13)

Publisher: Springer

Raman and Infrared Spectroscopic Investigations on Aqueous Alkali Metal Phosphate Solutions and Density Functional Theory Calculations of Phosphate-Water Clusters

Authors: Rudolph, Wolfram W.; Irmer, Gert

Source: Applied Spectroscopy, Volume 61, Issue 12, Pages 274A-292A and 1265-1412 (December 2007) , pp. 1312-1327(16)

Publisher: Society for Applied Spectroscopy

Non-singular descriptions of dislocation cores: a hybrid ab initio continuum approach

Authors: Banerjee, S.; Ghoniem, N.; Lu, G.; Kioussis, N.

Source: Philosophical Magazine, Volume 87, Number 27, September 2007 , pp. 4131-4150(20)

Publisher: Taylor and Francis Ltd

The mechanism and kinetics of the HCO + HONO → HCHO + NO₂ reaction — A DFT study

Authors: Sun, Xiaomin; Cai, Zhengting; Feng, Dachang; Bian, Wenshang; Qiao, Qing'an; Wang, Wenxing

Source: Canadian Journal of Chemistry, Volume 85, Numbers 7-8, 1 July 2007 , pp. 453-460(8)

Publisher: NRC Research Press

Density functional theory for molecular orientation of hard rod fluids in hard slits

Authors: Da-Peng, Cao; Li-Sheng, Cheng; Wen-Chuan, Wang

Source: Chinese Physics, Volume 16, Number 8, August 2007 , pp. 2296-2303(8)

Publisher: Institute of Physics Publishing

Quantum Chemical DFT and Spectroscopic UV-Vis-NIR Analysis of a Series of Push-Pull Oligothiophenes End-Capped by Amino/Cyanovinyl Groups

Authors: Oliva, María Moreno; Delgado, Mari Carmen Ruiz; Casado, Juan; Raposo, M. Manuela M.; Fonseca, A. Maurício C.; Hartmann, Horst; Hernández, Víctor; López Navarrete, Juan T.

Source: Computing Letters, Volume 3, Number 1, 2007 , pp. 1-12(12)

Publisher: VSP, an imprint of Brill

Ab Initio calculations of phase stabilities in the Fe−Al−C system and CALPHAD-Type assessment of the iron-rich corner

Authors: Maugis, P.; Lacaze, J.; Besson, R.; Morillo, J.

Source: Metallurgical and Materials Transactions A, Volume 37, Number 12, December 2006 , pp. 3397-3401(5)

Publisher: Springer

Empirically Augmented Density Functional Theory for Predicting Lattice Energies of Aspirin, Acetaminophen Polymorphs, and Ibuprofen Homochiral and Racemic Crystals

Authors: Li, Tonglei; Feng, Shaoxin

Source: Pharmaceutical Research, Volume 23, Number 10, October 2006 , pp. 2326-2332(7)

Publisher: Springer

Terahertz Time-Domain Spectroscopy of Four Hydroxycinnamic Acid Derivatives

Authors: Ge, Min; Zhao, Hongwei; Wang, Wenfeng; Zhang, Zengyan; Yu, Xiaohan; Li, Wenxin

Source: Journal of Biological Physics, Volume 32, Number 5, November 2006 , pp. 403-412(10)

Publisher: Springer

Selection of a quantum-chemical method and basis set for optimization of the complex ion Cu(H₂O)⁺

Authors: Delchev, V.; Mikosch, H.

Source: Journal of Structural Chemistry, Volume 47, Number 5, September 2006 , pp. 979-984(6)

Publisher: Springer