Search Results

Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se-N heterocycles

Authors: Sutrisno, Andre; Lo, Andy Y.H.; Tang, Joel A.; Dutton, Jason L.; Farrar, Gregg J.; Ragogna, Paul J.; Zheng, Shaohui; Autschbach, Jochen; Schurko, Robert W.

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1546-1564(19)

Publisher: NRC Research Press

First-Principles Study of Elastic Constants and Interlayer Interactions of Complex Hydrated Oxides: Case Study of Tobermorite and Jennite

Authors: Shahsavari, Rouzbeh; Buehler, Markus J.; Pellenq, Roland J.-M.; Ulm, Franz-Josef

Source: Journal of the American Ceramic Society, Volume 92, Number 10, October 2009 , pp. 2323-2330(8)

Publisher: Blackwell Publishing

High pressure investigations on hydrous magnesium silicate-phase A using first principles calculations: H---H repulsion and changes in hydrogen bond geometry with compression

Authors: Poswal, H. K.; Sharma, Surinder; Sikka, S. K.

Source: International Journal of High Pressure Research, Volume 29, Number 3, September 2009 , pp. 405-413(9)

Publisher: Taylor and Francis Ltd

First principles studies of silicon as a negative electrode material for lithium-ion batteries

Authors: Chevrier, V. L.; Zwanziger, J. W.; Dahn, J. R.

Source: Canadian Journal of Physics, Volume 87, Number 6, 1 June 2009 , pp. 625-632(8)

Publisher: NRC Research Press

GW correlation effects on plutonium quasiparticle energies: Changes in crystal-field splitting

Authors: Chantis, A. N.; Albers, R. C.; Svane, A.; Christensen, N. E.

Source: Philosophical Magazine, Volume 89, Numbers 22-24, January 2009 , pp. 1801-1811(11)

Publisher: Taylor and Francis Ltd

Real-Space Calculation Procedures for Electron Transport Properties of Nanostructures—Overbridging Boundary-Matching Method and Impulse-Response Method

Authors: Ono, Tomoya; Hirose, Kikuji; Goto, Hidekazu

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 8, August 2009 , pp. 1789-1807(19)

Publisher: American Scientific Publishers

Study of Structural Stability and Electronic Structure of Nonstoichiometric CdS Nano Clusters from First Principles

Authors: Datta, Soumendu; Kabir, Mukul; Saha-Dasgupta, Tanusri; Sarma, D.D.

Source: Journal of Nanoscience and Nanotechnology, Volume 9, Number 9, September 2009 , pp. 5489-5492(4)

Publisher: American Scientific Publishers

Relativistic hybrid density functional calculations of indirect nuclear spin-spin coupling tensors — Comparison with experiment for diatomic alkali metal halides^1,2

Authors: Bryce, David L.; Autschbach, Jochen

Source: Canadian Journal of Chemistry, Volume 87, Number 7, 1 July 2009 , pp. 927-941(15)

Publisher: NRC Research Press

Self-Consistent Anharmonic Theory and Its Application to Ferroelectric Crystal

Authors: Aikawa, Yutaka; Iwazaki, Yoshio; Sakashita, Tatsuo; Suzuki, Toshimasa

Source: Ferroelectrics, Volume 378, Number 1, 2009 , pp. 8-15(8)

Publisher: Taylor and Francis Ltd

Phase transition properties of SmTe under pressure

Authors: Gupta, Dinesh Chandra; Kulshrestha, Subhra

Source: Phase Transitions: A Multinational Journal, Volume 82, Number 3, March 2009 , pp. 240-246(7)

Publisher: Taylor and Francis Ltd

Classification of hydrides according to features of band structure

Authors: Karazhanov, S.Zh.; Sheripov, U.; Ulyashin, A. G.

Source: Philosophical Magazine, Volume 89, Number 13, May 2009 , pp. 1111-1120(10)

Publisher: Taylor and Francis Ltd

Structural, Mechanical, and Reactivity Properties of Tricalcium Aluminate Using First-Principles Calculations

Authors: Manzano, Hegoi; Dolado, Jorge S.; Ayuela, Andrés

Source: Journal of the American Ceramic Society, Volume 92, Number 4, April 2009 , pp. 897-902(6)

Publisher: Blackwell Publishing

Carbon Clusters as Possible Defects in the SiC-SiO₂ Interface

Authors: Dang, Hongli; Gudipati, Ramkumar; Liu, Yang; Li, Ying; Liu, Yingdi; Peterson, Heather L.; Chisholm, Matthew F.; Biggerstaff, Trinity; Duscher, Gerd; Wang, Sanwu

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 6, June 2009 , pp. 1305-1310(6)

Publisher: American Scientific Publishers

The bulk modulus of cubic spinel selenides: an experimental and theoretical study

Authors: Waskowska, A.; Gerward, L.; Olsen, J. Staun; Marques, M.; Contreras-Garcia, J.; Recio, J. M.

Source: International Journal of High Pressure Research, Volume 29, Number 1, March 2009 , pp. 72-75(4)

Publisher: Taylor and Francis Ltd

First-principle calculations of the structure and elastic properties of GaAs under pressure

Authors: Cui, Hong-Ling; Luo, Fen; Chen, Xiang-Rong; Ji, Guang-Fu

Source: Canadian Journal of Physics, Volume 87, Number 2, 1 February 2009 , pp. 153-159(7)

Publisher: NRC Research Press

Molecular dynamic studies on materials under laser shocks

Authors: Godwal, B. K.; Verma, A. K.; Jeanloz, R.

Source: Phase Transitions: A Multinational Journal, Volume 82, Number 2, February 2009 , pp. 167-190(24)

Publisher: Taylor and Francis Ltd

Two Worlds within EU27: Sharp Contrasts in Organic and Mineral Nitrogen-Phosphorus Use, Nitrogen-Phosphorus Balances, and Soil Phosphorus Status: Widening and Deepening Gap between Western and Central Europe

Authors: Csatho, Peter; Radimszky, Laszlo

Source: Communications in Soil Science and Plant Analysis, Volume 40, Numbers 1-6, January 2009 , pp. 999-1019(21)

Publisher: Taylor and Francis Ltd

Hierarchical Multiscale Modelling Scheme from First Principles to Mesoscale

Authors: Lyubartsev, Alexander; Tu, Yaoquan; Laaksonen, Aatto

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 5, May 2009 , pp. 951-959(9)

Publisher: American Scientific Publishers

Elasticity of Single-Crystal Calcite by First-Principles Calculations

Authors: Zhao, Junhua; Zhou, Bin; Liu, Baiguo; Guo, Wanlin

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 5, May 2009 , pp. 1181-1188(8)

Publisher: American Scientific Publishers

Gold-induced surface reconstruction on GaAs(111)B surface

Authors: Yi, H.; Kratzer, P.

Source: Molecular Simulation, Volume 35, Number 3, March 2009 , pp. 258-261(4)

Publisher: Taylor and Francis Ltd