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Density functional theory

Superconductivity in Bismuth. A New Look at an Old Problem

Zaahel Mata-Pinzón, Ariel A. Valladares, Renela M. Valladares, Alexander Valladares

published 27 Jan 2016

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Quantum Chemical Study on the Antioxidation Mechanism of Piceatannol and Isorhapontigenin toward Hydroxyl and Hydroperoxyl Radicals

Yang Lu, AiHua Wang, Peng Shi, Hui Zhang, ZeSheng Li

published 15 Jul 2015

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Synthesis of New Styrylquinoline Cellular Dyes, Fluorescent Properties, Cellular Localization and Cytotoxic Behavior

Marzena Rams-Baron, Mateusz Dulski, Anna Mrozek-Wilczkiewicz, Mateusz Korzec, Wioleta Cieslik, Ewelina Spaczyńska, Piotr Bartczak, Alicja Ratuszna, Jaroslaw Polanski, Robert Musiol

published 26 Jun 2015

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First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System

Xuan L. Liu, Thomas Gheno, Bonnie B. Lindahl, Greta Lindwall, Brian Gleeson, Zi-Kui Liu

published 13 Apr 2015

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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives

Szymon Ulenberg, Mariusz Belka, Marek Król, Franciszek Herold, Weronika Hewelt-Belka, Agata Kot-Wasik, Tomasz Bączek

published 31 Mar 2015

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Itinerant Magnetism in Metallic CuFe₂Ge₂

K. V. Shanavas, David J. Singh

published 25 Mar 2015

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Structure-Thermodynamics-Antioxidant Activity Relationships of Selected Natural Phenolic Acids and Derivatives: An Experimental and Theoretical Evaluation

Yuzhen Chen, Huizhi Xiao, Jie Zheng, Guizhao Liang

published 24 Mar 2015

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Electron Transport and Nonlinear Optical Properties of Substituted Aryldimesityl Boranes: A DFT Study

Altaf Hussain Pandith, Nasarul Islam

published 05 Dec 2014

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The Potential Utility of Predicted One Bond Carbon-Proton Coupling Constants in the Structure Elucidation of Small Organic Molecules by NMR Spectroscopy

Chandrasekhar Venkata, Mark J. Forster, Peter W. A. Howe, Christoph Steinbeck

published 03 Nov 2014

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Performance Analysis of Electronic Structure Codes on HPC Systems: A Case Study of SIESTA

Fabiano Corsetti

published 18 Apr 2014

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Synthesis, Spectroscopic Characterization, X-Ray Structure, and DFT Calculations of Some New 1,4-Dihydro-2,6-Dimethyl-3,5 -Pyridinedicarboxamides

Yi Li, Yuan-Yuan Liu, Xue-Jun Chen, Xiao-Hui Xiong, Fang-Shi Li

published 13 Mar 2014

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Structure and Optical Bandgap Relationship of π-Conjugated Systems

André Leitão Botelho, Yongwoo Shin, Jiakai Liu, Xi Lin

published 31 Jan 2014

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Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics

Anders S. Christensen, Troels E. Linnet, Mikael Borg, Wouter Boomsma, Kresten Lindorff-Larsen, Thomas Hamelryck, Jan H. Jensen

published 31 Dec 2013

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