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Density functional theory

Structural and Theoretical Investigation of Anhydrous 3,4,5-Triacetoxybenzoic Acid

Paulo S. Carvalho Jr., Leonardo R. Almeida, [ ... ], Hamilton B. Napolitano

Highly Sensitive Detection of Melamine Using a One-Step Sample Treatment Combined with a Portable Ag Nanostructure Array SERS Sensor

Jie Cheng, Xiao-Ou Su, [ ... ], Yiping Zhao

TiO₂Band Restructuring by B and P Dopants

Lei Li, Fanling Meng, [ ... ], Weitao Zheng

Predicting Thermodynamic Properties of PBXTHs with New Quantum Topological Indexes

Fangzhu Xiao, Guowen Peng, Changming Nie, Limei Yu

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

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