Results 241 to 250 of about 6,432,733 (292)

Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in the Gas Phase and in Aqueous Solution with an Implicit Solvent Model. [PDF]

J Phys Chem A
Etindele AJ, Ponra A, Casida ME, Cisneros GA, Nochebuena J.   +4 more
europepmc   +1 more source

The Harmonic and Gaussian Approximations in the Potential Energy Landscape Formalism for Quantum Liquids. [PDF]

J Chem Theory Comput
Zhou Y, Lopez GE, Giovambattista N.
europepmc   +1 more source

Mapping photoisomerization dynamics on a three-state model potential energy surface in bacteriorhodopsin using femtosecond stimulated Raman spectroscopy. [PDF]

Chem Sci
Wang Z, Chen Y, Jiang J, Zhao X, Liu W.
europepmc   +1 more source

Mixed Metal Amide-Hydride Solid Solutions for Potential Energy Storage Applications. [PDF]

Inorg Chem
Le TT, Bordignon S, Chierotti MR, Shang Y, Schökel A, Klassen T, Pistidda C.   +6 more
europepmc   +1 more source

Implementation and Validation of an OpenMM Plugin for the Deep Potential Representation of Potential Energy. [PDF]

Int J Mol Sci
Ding Y, Huang J.
europepmc   +1 more source

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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
openaire   +1 more source

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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