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Potential Energy and Free Energy Landscapes
The Journal of Physical Chemistry B, 2006Familiar 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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Mapping potential energy surfaces
The Journal of Chemical Physics, 2004A 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 +2 more
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Energy Potential Mapping for Energy-Producing Neighborhoods
International Journal of Sustainable Building Technology and Urban Development, 2011Over 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. +2 more
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Journal of Chemical Education, 1987
It appears that it is not generally recognized that all molecules with the same molecular formula represent local minima on a single PE surface.
C. E. Moore, Allan Banks, H. H. Jaffe
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It appears that it is not generally recognized that all molecules with the same molecular formula represent local minima on a single PE surface.
C. E. Moore, Allan Banks, H. H. Jaffe
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High-Energy Potential Scattering
Physical Review, 1957Asymptotically in the limit of high energies, successive approximations arc obtained for the problem of potential scattering where the total phase shift through the potential is not small. Only the Schrodinger wave equation is treated. The method consists of first applying the stationary-phase approximation to the integral equation and then solving the
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1996
Properties of potential energy surfaces are integral to understanding the dynamics of unimolecular reactions. As discussed in chapter 2, the concept of a potential energy surface arises from the Born-Oppenheimer approximation, which separates electronic motion from vibrational/rotational motion.
Tomas Baer, William L. Hase
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Properties of potential energy surfaces are integral to understanding the dynamics of unimolecular reactions. As discussed in chapter 2, the concept of a potential energy surface arises from the Born-Oppenheimer approximation, which separates electronic motion from vibrational/rotational motion.
Tomas Baer, William L. Hase
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Proceedings of SPE Northern Plains Section Regional Meeting, 1975
American Institute of Mining, Metallurgical, and Petroleum Engineers, Inc. Discussion of this paper is invited. Three copies of any discussion should be sent to the Society of Petroleum Engineers office. Such discussion may be presented at the above meeting and, with the paper, may be considered for publication in one of the two SPE ...
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American Institute of Mining, Metallurgical, and Petroleum Engineers, Inc. Discussion of this paper is invited. Three copies of any discussion should be sent to the Society of Petroleum Engineers office. Such discussion may be presented at the above meeting and, with the paper, may be considered for publication in one of the two SPE ...
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2018
This chapter discusses potential energy surfaces, that is, the electronic energy as a function of the internuclear coordinates as obtained from the electronic Schrödinger equation. It focuses on the general topology of such energy surfaces for unimolecular and bimolecular reactions.
Niels Engholm Henriksen +1 more
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This chapter discusses potential energy surfaces, that is, the electronic energy as a function of the internuclear coordinates as obtained from the electronic Schrödinger equation. It focuses on the general topology of such energy surfaces for unimolecular and bimolecular reactions.
Niels Engholm Henriksen +1 more
openaire +1 more source