Simulation studies of recombination kinetics and spin dynamics in radiation chemistry by Agarwal, A

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Data driven approaches to improve the drug discovery process: a virtual screening quest in drug discovery by Ebejer, JP

Subjects: “…Computational chemistry…”

Designing tandem catalytic reductive functionalisation strategies of carbonyl derivatives by Rogova, T

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Multiscale molecular dynamics to investigate sodium ion channel oligomerisation by Glass, WG

Subjects: “…Computational chemistry…”

Influence of the Nucleophilic Ligand on the Reactivity of Carbonyl Rhenium(I) Complexes towards Methyl Propiolate: A Computational Chemistry Perspective by Daniel Álvarez, Elena López-Castro, Arturo Guerrero, Lucía Riera, Julio Pérez, Jesús Díaz, M. Isabel Menéndez, Ramón López

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Pyr_1,xTFSI Ionic Liquids (x = 1–8): A Computational Chemistry Study by Sergio Brutti

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Constructing a Novel E-Learning Course, Educational Computational Chemistry through Instructional Design Approach in the TPASK Framework by José Hernández-Ramos, Jorge Rodríguez-Becerra, Lizethly Cáceres-Jensen, Maija Aksela

“…This article aims to describe an innovative e-learning course in Educational Computational Chemistry (ECC) for in-service chemistry teachers through an Instructional Design (ID) that allows the development of the constructs associated with the Technological Pedagogical Science Knowledge (TPASK) framework. …”
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ACTIVITY OF PROPYL p-BENZOYLOXYBENZOATE AS A GLUTATHIONE S-TRANSFERASE(S) INHIBITOR: THE COMPARISON BETWEEN COMPUTATIONAL CHEMISTRY APPROACH AND EMPIRICAL OBSERVATION by Enade Perdana Istyastono, Agnes Nora Iska Harnita, Sudibyo Martono

“…The activity of propyl p-benzoyloxybenzoate as a glutathione S-transferase(s) (GSTs) inhibitor has been examined through computational chemistry based theoretical approach and laboratory experiment. …”
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Thermodynamics, excess properties, spectra and computational chemistry of 1,2-propanediol + 1,2-propane diamine binary system by Xuan Liu, Jialin Wu, Fu Li, Rumeng Zhang, Xing Qin, Zhaojun Wu, Jianbin Zhang

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Photochemical α-Cleavage Reaction of 3’,5’-Dimethoxybenzoin: A Combined Time-Resolved Spectroscopy and Computational Chemistry Study by Yuanchun Li, Xiting Zhang, Zhiping Yan, Lili Du, Wenjian Tang, David Lee Phillips

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Experimental and computational chemistry studies on the inhibition of aluminium and mild steel in 0.1 M HCl by 3-nitrobenzoic acid by Nnabuk Okon Eddy, Paul Ocheje Ameh, Nsikak Bassey Essien

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Data set of activity cliffs with single-atom modification and associated X-ray structure information for medicinal and computational chemistry applications by Huabin Hu, Jürgen Bajorath

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Computational Chemistry-Guided Syntheses and Crystal Structures of the Heavier Lanthanide Hydride Oxides DyHO, ErHO, and LuHO by Nicolas Zapp, Denis Sheptyakov, Holger Kohlmann

“…Furthermore, a computational chemistry study revealed the formation of <i>RE</i>HO compounds of the smallest rare earth elements to be disfavored in comparison to the sesquioxides, which is why they may only be obtained by mild synthesis conditions.…”
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Conjugated Dienones from Differently Substituted Cinnamaldehyde as Highly Potent Monoamine Oxidase‑B Inhibitors: Synthesis, Biochemistry, and Computational Chemistry by Bijo Mathew, Jong Min Oh, Mohamed A. Abdelgawad, Ahmed Khames, Mohammed M. Ghoneim, Sunil Kumar, Lekshmi R. Nath, Sachithra Thazhathuveedu Sudevan, Della Grace Thomas Parambi, Clement Agoni, Mahmoud E. S. Soliman, Hoon Kim

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Synthesis, evaluation, and computational chemistry of novel selenenyl sulfides as 3C protease inhibitors with strong cell-based antiviral activity by Jin-Yin Tang, Shengwang Dai, Xiaofang Wang, Mengting Zhang, Jin-Rui Shi, Yong-Xuan Hong, Zhi-Juan Sun, Huan-Qin Dai, Jian-Guo Wang

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Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals by Josefredo R. Pliego Jr

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Recent advances on the structure identification of components in food by Min Zhao, Jin‐Long Tian

Subjects: “…computational chemistry…”
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A Rigorous Calculation Method for Determining Potential-pH Diagrams Part I: Copper in Aqueous Solutions of Various Complexing Agents by Ramdane Salhi

Subjects: “…computational chemistry…”
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Computational Insights into Industrial Chemistry by Alexander S. Novikov

Subjects: “…computational chemistry…”
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DICAS SOBRE A CONSTRUÇÃO DO ESPAÇO ATIVO EM CÁLCULOS MULTICONFIGURACIONAIS: UM ESTUDO DE CASOS by Antonio Carlos Borin, Adalberto Vasconcelos Sanches de Araújo

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