Results 81 to 90 of about 1,657,402 (197)

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel [PDF]

, 2010
To enable the study of hydrocarbon reactions catalyzed by nickel surfaces and particles using reactive molecular dynamics on thousands of atoms as a function of temperature and pressure, we have developed the ReaxFF reactive force field to describe ...
Goddard, William A., III, Mueller, Jonathan E., van Duin, Adri C. T.   +2 more
core   +1 more source

Enhanced sampling of multidimensional free-energy landscapes using adaptive biasing forces

, 2010
We propose an adaptive biasing algorithm aimed at enhancing the sampling of multimodal measures by Langevin dynamics. The underlying idea consists in generalizing the standard adaptive biasing force method commonly used in conjunction with molecular ...
Chipot, Chris, Lelièvre, Tony
core   +3 more sources

Defect-Induced Inhomogeneous Phase Transition in 2D Perovskite Single Crystals at Low Temperatures

ACS Omega, 2021
Zixi Yin, Jing Leng, Chunyi Zhao, Junxue Liu, Boning Wu, Shengye Jin   +5 more
doaj   +1 more source

Revealing umbrella bending as a reporter mode in the D+CH4 reaction

Nature Communications
How the non-reacting moiety of a molecule influences a polyatomic reaction has been a topic of much research interest. Here we present a comprehensive investigation of the D + CH4 → HD + CH3 reaction, a benchmark polyatomic elementary reaction with CH3 ...
Yuxin Tan, Bin Zhao, Daofu Yuan, Fan Li, Shanshan Yu, Mengda Jin, Yu Zhang, Chang Luo, Wentao Chen, Tao Wang, Jikai Zhu, Ziwei Wang, Tiangang Yang, Shu Liu, Uwe Manthe, Xingan Wang, Dong H. Zhang, Xueming Yang   +17 more
doaj   +1 more source

dynamic reaction path

, 2014
Citation: 'dynamic reaction path' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.DT07021 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source

Direct probing of single-molecule chemiluminescent reaction dynamics under catalytic conditions in solution. [PDF]

Nat Commun, 2023
Zhang Z, Dong J, Yang Y, Zhou Y, Chen Y, Xu Y, Feng J.   +6 more
europepmc   +1 more source

AlF-AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization. [PDF]

Molecules, 2023
Wang W, Liu X, Pérez-Ríos J.
europepmc   +1 more source

Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset. [PDF]

J Chem Theory Comput, 2023
Ko T, Heindel JP, Guan X, Head-Gordon T, Williams-Young DB, Yang C.   +5 more
europepmc   +1 more source

Reaction Dynamics at Liquid Interfaces

Annual Review of Physical Chemistry, 2015
The liquid interface is a narrow, highly anisotropic region, characterized by rapidly varying density, polarity, and molecular structure. I review several aspects of interfacial solvation and show how these affect reactivity at liquid/liquid interfaces.
openaire   +4 more sources

Chemical Reaction Dynamics in Liquid Solutions [PDF]

, 2011
Andrew J. Orr-Ewing, Bethardy G. A., Bethardy G. A., Bethardy G. A., Brouard M., Copeland L. R., Crowther A. C., Crowther A. C., David R. Glowacki, Douglas A. E., Elles C. G., Glowacki D. R., Greaves S. J., Greaves S. J., Greetham G. M., Levine R. D., Morris V. R., Moskun A. C., Moskun A. C., Murray C., Murray C., Owrutsky J. C., Pilgrim J. S., Polanyi J. C., Raftery D., Raftery D., Rebecca A. Rose, Sheps L., Sheps L., Smith A. M., Stuart J. Greaves, Voth G. A., Zhou J.   +32 more
core   +2 more sources