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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

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

Yang Lu, AiHua Wang, [ ... ], ZeSheng Li

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

Marzena Rams-Baron, Mateusz Dulski, [ ... ], Robert Musiol

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

Xuan L. Liu, Thomas Gheno, [ ... ], Zi-Kui Liu

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, [ ... ], Tomasz Bączek

Itinerant Magnetism in Metallic CuFe₂Ge₂

K. V. Shanavas, David J. Singh

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

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

Altaf Hussain Pandith, Nasarul Islam

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

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

Fabiano Corsetti

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, [ ... ], Fang-Shi Li

Structure and Optical Bandgap Relationship of π-Conjugated Systems

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

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

Anders S. Christensen, Troels E. Linnet, [ ... ], Jan H. Jensen

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