Results 181 to 190 of about 611,383 (325)

Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software. [PDF]

Molecules
Zhu X, Wei Y, Liu X.
europepmc   +1 more source

Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PL^pro: insights from computational chemistry studies. [PDF]

J Mol Model, 2022
Nogara PA, Omage FB, Bolzan GR, Delgado CP, Orian L, Rocha JBT.   +5 more
europepmc   +1 more source

Deciphering the Origin of Higher Shell Coordination on Single Iron Catalysts for Resilient Modulating Persulfate Oxidation Into Singlet Oxygen Pathway

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
This study reveals that higher shell S coordination can effectively modulate the spin state of FeN4 site via long‐range electronic interactions, giving rise to the oriented generation of singlet oxygen from peroxymonosulfate activation. Abstract Precise manipulation of coordination structure of single‐atom sites and establishment of schematic ...
Liang Zhang, Kai Cheng, Zhizhi Yang, Ye Zhang, Shiro Kubuki, Paul A. Bingham, Yang‐Chun Yong, Bofan Zhang, Xiaoguang Duan   +8 more
wiley   +1 more source

Session Computational Chemistry

CHIMIA, 2016
David Spichiger
doaj   +2 more sources

A computational chemistry-based approach to optimizing PD-1/PD-L1 inhibitors. [PDF]

Front Chem
Zhai M, Ji S, Hu H, Wu Y, Shi Y, Zhu R, Jiang Y, Yang Y.   +7 more
europepmc   +1 more source

Molecularly Imprinted Nanoparticles towards MMP9 for Controlling Cardiac ECM after Myocardial Infarction: A Predictive Experimental-Computational Chemistry Investigation. [PDF]

Biomedicines, 2022
Villano A, Barcaro G, Monti S, Barbani N, Rizzo A, Rossin D, Rastaldo R, Giachino C, Cristallini C.   +8 more
europepmc   +1 more source

Prediction of Vibrational Spectra by Computational Chemistry. Ab initio Molecular Orbital Calculation of Vibrational Frequencies and infrared Intensities of Gas Phase Dichloromethane Molecules CH2Cl2, CHDCl2 and CD2Cl2.

, 2002
田辺 和俊, Tarô Matsumoto, 都築 誠二   +2 more
openalex   +2 more sources

Felix Studt, Felix Tuczek, "Theoretical, spectroscopic, and mechanistic studies on transition‐metal dinitrogen complexes: Implications to reactivity and relevance to the nitrogenase problem," Journal of Computational Chemistry (2006)27(12) 1278 ‐ 1291. [PDF]

, 2006

openalex   +1 more source

Structurally Colored Physically Unclonable Functions with Ultra‐Rich and Stable Encoding Capacity

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
This study reports a design strategy for generating bright‐field resolvable physically unclonable functions with extremely rich encoding capacity coupled with outstanding thermal and chemical stability. The optical response emerges from thickness‐dependent structural color formation in ZnO features, which are fabricated by physical vapor deposition ...
Abidin Esidir, Miaoning Ren, Sami Pekdemir, Mustafa Kalay, Nilgun Kayaci, Nail Gunaltay, Hakan Usta, Xian Huang, Mustafa Serdar Onses   +8 more
wiley   +1 more source

Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview. [PDF]

Molecules
Wang Y, Li C, Li Z, Moalin M, Hartog GJMD, Zhang M.   +5 more
europepmc   +1 more source