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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, Mami Yamazaki, Kazuki Saito, Masanobu Uchiyama

published 13 Jun 2018

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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

published 05 Oct 2017

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

Diego Venturini, Aguinaldo Robinson de Souza, Ignez Caracelli, Nelson Henrique Morgon, Luiz Carlos da Silva-Filho, Valdecir Farias Ximenes

published 02 Jun 2017

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

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

published 09 Feb 2017

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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

published 09 Jan 2017

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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

published 22 Sep 2016

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

S. M. Afzal, M. A. N. Razvi, Salman A. Khan, Osman I. Osman, Ahmed H. Bakry, Abdullah M. Asiri

published 15 Sep 2016

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

Jonas Ericsson, Teodor Husmark, Christoffer Mathiesen, Benjamin Sepahvand, Øyvind Borck, Linda Gunnarsson, Pär Lydmark, Elsebeth Schröder

published 09 Aug 2016

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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, Sebastian Goetzl, Sandra E. Hennig, Holger Dau, Holger Dobbek, Michael Haumann

published 06 Jul 2016

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

Paulo S. Carvalho Jr., Leonardo R. Almeida, João H. Araújo Neto, Ana Carolina Q. D. Medina, Antonio C. S. Menezes, José E. F. Sousa, Solemar S. Oliveira, Ademir J. Camargo, Hamilton B. Napolitano

published 29 Jun 2016

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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, Yue Yao, Caiqin Han, Shi Wang, Yiping Zhao

published 27 Apr 2016

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TiO₂Band Restructuring by B and P Dopants

Lei Li, Fanling Meng, Xiaoying Hu, Liang Qiao, Chang Q Sun, Hongwei Tian, Weitao Zheng

published 07 Apr 2016

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Predicting Thermodynamic Properties of PBXTHs with New Quantum Topological Indexes

Fangzhu Xiao, Guowen Peng, Changming Nie, Limei Yu

published 22 Feb 2016

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