Results 71 to 80 of about 6,367,328 (195)
Full-Potential LMTO: Total Energy and Force Calculations [PDF]
, 1999 The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method are represented with no inherent geometrical approximation.
Alouani, Mebarek +3 more
core
, 2014 Citation: 'potential energy' 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.P04778 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire +2 more sources
Energy landscape of a Lennard-Jones liquid: Statistics of stationary points
, 2000 Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation k(u) is ...
A. Cavagna +26 more
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A Torsional potential for graphene derived from fitting to DFT results
, 2017 We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation energy of graphene
Chatzidakis, Georgios D. +3 more
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Мелиорация и гидротехникаPurpose: to substantiate theoretically the impact of the potential energy of suction tube of pumping facilities on the installation mark of the pump axis and the drive motor power. Materials and methods.
Dmitriy S. Tsyplenkov +3 more
doaj +1 more source
Computed potential energy surfaces for chemical reactions [PDF]
The work on the NH + NO system which was described in the last progress report was written up and a draft of the manuscript is included in the appendix. The appendix also contains a draft of a manuscript on an Ar + H + H surface.
Heinemann, K., Walch, Stephen P.
core +4 more sources
DEVELOPMENT OF A GRAVITATIONAL AND PENDULUM SOLAR TRACKER FOR STANDALONE PHOTOVOLTAIC PANELS [PDF]
Engenharia AgrícolaThe contribution of photovoltaic energy has steadily increased within the energy matrix worldwide. Within this renewable energy system, optimization is there is continually pursued, which can be achieved through various approaches, including advancements
Jorge A. Wissmann +4 more
doaj +1 more source
Determination of the chemical potential using energy-biased sampling
, 2005 An energy-biased method to evaluate ensemble averages requiring test-particle insertion is presented. The method is based on biasing the sampling within the subdomains of the test-particle configurational space with energies smaller than a given value ...
Allen M. +4 more
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Cooperativity and Stability in a Langevin Model of Protein Folding
, 1996 We present two simplified models of protein dynamics based on Langevin's equation of motion in a viscous medium. We explore the effect of the potential energy function's symmetry on the kinetics and thermodynamics of simulated folding.
Alexander M. Gutin +3 more
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Study of Some Thorium Isotopes near to the Closed Shell (82 and 126)
Engineering ProceedingsUsing the interacting bosons model-one (IBM-1), the nuclear structure of the thorium isotopes 224Th, 226Th, and 228Th were examined in this study, which are near from closed shell 82 and 126.
Nibras Hayder Hammood Eatiah +2 more
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