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Journal of the American Chemical Society|December 15, 2006
"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysisDemian Riccardi, Peter König, Xavier Prat-Resina, et al.The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|August 31, 2013
An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water SystemMatti Hellström, Kjell Jorner, Maria Bryngelsson, et al.Journal of Chemical Theory and Computation|July 7, 2021
Using DFTB to Model Photocatalytic Anatase-Rutile TiO<sub>2</sub> Nanocrystalline Interfaces and Their Band AlignmentVerena Kristin Gupta, Bálint Aradi, Kyoung Kweon, et al.The Journal of Physical Chemistry. B|July 21, 2006
Simulation of water cluster assembly on a graphite surfaceC S Lin, R Q Zhang, S T Lee, et al.Chemical Science|May 14, 2023
Molecular dynamics study of plasmon-mediated chemical transformationsXiaoyan Wu, Tammo van der Heide, Shizheng Wen, et al.Physical Review Letters|May 17, 2011
Dark states of single nitrogen-vacancy centers in diamond unraveled by single shot NMRG Waldherr, J Beck, M Steiner, et al.Microorganisms|February 25, 2022
<i>Legionella pneumophila</i>-Virulence Factors and the Possibility of Infection in Dental PracticeJasminka Talapko, Erwin Frauenheim, Martina Juzbašić, et al.The Journal of Physical Chemistry. B|July 21, 2006
Calculating absorption shifts for retinal proteins: computational challengesM Wanko, M Hoffmann, P Strodel, et al.Journal of Computational Chemistry|August 18, 2015
SCC-DFTB parameters for simulating hybrid gold-thiolates compoundsArnaud Fihey, Christian Hettich, Jérémy Touzeau, et al.Physical Chemistry Chemical Physics : PCCP|September 15, 2015
Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituentsXiao-Yu Zhang, Jin-Dou Huang, Juan-Juan Yu, et al.Pageof 26