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Density functional theory

Computational study on a puzzle in the biosynthetic pathway of anthocyanin: Why is an enzymatic oxidation/ reduction process required for a simple tautomerization?

Hajime Sato, Chao Wang, [ ... ], Masanobu Uchiyama

Unveiled electric profiles within hydrogen bonds suggest DNA base pairs with similar bond strengths

Y. B. Ruiz-Blanco, Y. Almeida, C. M. Sotomayor-Torres, Y. García

Induction of axial chirality in divanillin by interaction with bovine serum albumin

Diego Venturini, Aguinaldo Robinson de Souza, [ ... ], Valdecir Farias Ximenes

Organic materials database: An open-access online database for data mining

Stanislav S. Borysov, R. Matthias Geilhufe, Alexander V. Balatsky

A Theoretical Study on the Antioxidant Activity of Piceatannol and Isorhapontigenin Scavenging Nitric Oxide and Nitrogen Dioxide Radicals

Yang Lu, AiHua Wang, Peng Shi, Hui Zhang

Electron Transport in a Dioxygenase-Ferredoxin Complex: Long Range Charge Coupling between the Rieske and Non-Heme Iron Center

Wayne K. Dawson, Ryota Jono, Tohru Terada, Kentaro Shimizu

Physicochemical and Nonlinear Optical Properties of Novel Environmentally Benign Heterocyclic Azomethine Dyes: Experimental and Theoretical Studies

S. M. Afzal, M. A. N. Razvi, [ ... ], Abdullah M. Asiri

Involving High School Students in Computational Physics University Research: Theory Calculations of Toluene Adsorbed on Graphene

Jonas Ericsson, Teodor Husmark, [ ... ], Elsebeth Schröder

Axial Ligation and Redox Changes at the Cobalt Ion in Cobalamin Bound to Corrinoid Iron-Sulfur Protein (CoFeSP) or in Solution Characterized by XAS and DFT

Peer Schrapers, Stefan Mebs, [ ... ], Michael Haumann

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

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