Results 261 to 270 of about 2,446,211 (310)

Multi-Level Protocol for Mechanistic Reaction Studies Using Semi-Local Fitted Potential Energy Surfaces. [PDF]

Int J Mol Sci
Piskor T, Pinski P, Mast T, Rybkin V.
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Implementation and Validation of an OpenMM Plugin for the Deep Potential Representation of Potential Energy. [PDF]

Int J Mol Sci
Ding Y, Huang J.
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Comment on "Mapping photoisomerization dynamics on a three-state model potential energy surface in bacteriorhodopsin using femtosecond stimulated Raman spectroscopy" by Z. Wang, Y. Chen, J. Jiang, X. Zhao and W. Liu, <i>Chem. Sci.</i>, 2025, <b>16</b>, 3713. [PDF]

Chem Sci
Schapiro I, Olivucci M, Heyne K, Haacke S.   +3 more
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Potentials and potential energies of systemic yoyos

Kybernetes, 2010
PurposeThe purpose of this paper is to explore the quantitative properties of systemic yoyos both with and without their internal structures.Design/methodology/approachThis entire paper is based on the idea of the infinitesimals so that some of the well‐developed concepts and methods of calculus can be adequately employed to address some of the local ...
Xiaoya He, Yi Lin 0001
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Potential Energy and Free Energy Landscapes

The Journal of Physical Chemistry B, 2006
Familiar concepts for small molecules may require reinterpretation for larger systems. For example, rearrangements between geometrical isomers are usually considered in terms of transitions between the corresponding local minima on the underlying potential energy surface, V.
David J, Wales, Tetyana V, Bogdan
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Potential energy functions

Current Opinion in Structural Biology, 1995
When energy is a critical quantity, accurate biomolecular simulations rest in substantial part on accurate potential energy functions (force fields). Improvements in methodology for determining parameters--particularly, in the systematic use of computational data obtained from quantum chemical calculations--and enhancements in functional form are ...
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Energy Potential Mapping for Energy-Producing Neighborhoods

International Journal of Sustainable Building Technology and Urban Development, 2011
Over the past five years, the method of energy potential mapping (EPM) has evolved from a cartoonish charting of climatic features with energy consequences to a detailed methodology for the development of spatial plans based on energy-effective foundations.
van den Dobbelsteen, A., Broersma, S., Stremke, S.   +2 more
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Mapping potential energy surfaces

The Journal of Chemical Physics, 2004
A recently proposed dynamical method [A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 99, 12562 (2002)] allows us to globally sample the free energy surface. This approach uses a coarse-grained non-Markovian dynamics to bias microscopic atomic trajectories.
Yudong, Wu, Jeffrey D, Schmitt, Roberto, Car   +2 more
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The potential energy of knowledge flow

Concurrency and Computation: Practice and Experience, 2006
AbstractA knowledge flow is invisible but it plays an important role in ordering knowledge exchange when working in a team. It can help achieve effective team knowledge management by modeling, optimizing, monitoring, and controlling the operation of knowledge flow processes. This paper proposes the notion of knowledge energy as the driving force behind
Hai Zhuge, Weiyu Guo, Xiang Li
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Energy and potential

Physics Bulletin, 1974
I wonder whether I may reproach you gently for the caption to the figure on page 13 of the January issue of Physics Bulletin, a figure incidentally which seems rather isolated from the text of the section 'Physics in action'. It is said that the facility will accelerate all nuclei from protons to uranium nuclei up to 30 MeV.
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