Results 231 to 240 of about 5,253,595 (284)

Understanding speech in "noise" or free energy minimization in the soundscapes of the anthropocene. [PDF]

Front Neurosci
Strauss DJ, Francis AL, Schäfer Z, Latzel M, Corona-Strauss FI, Launer S.   +5 more
europepmc   +1 more source

The Quasi-Bound State as a Predictor of Relative Binding Free Energy. [PDF]

J Chem Inf Model
Serrano-Morrás Á, Westermaier Y, Majewski M, Barril X.   +3 more
europepmc   +1 more source

Effects of short-term aging of base and nano-modified bitumens on surface free energy and their relationship with moisture sensitivity in warm-mix asphalt. [PDF]

Sci Rep
Hamedi GH, Sakanlou F, Rahmani H, Sohrabi M, Hofko B.   +4 more
europepmc   +1 more source

Path Integral-Free Energy Perturbation (PI-FEP) Simulations: Kinetic Isotope Effects of Proton/Deuteron Transfer Reactions in Aqueous Solution. [PDF]

Wiley Interdiscip Rev Comput Mol Sci
Gao J, Huang GS, Simon A, Caballero E, Chen K, Fahrenbruch MZ, Fairbourn D, Harreschou I, Kauffman S, Thoma C, Zamora MD.   +10 more
europepmc   +1 more source

Probing Limitations of Co-Alchemical Charge Changes in Free-Energy Calculations. [PDF]

J Chem Theory Comput
Grundschober N, Petrov D.
europepmc   +1 more source

Evaluating data partitioning strategies for accurate prediction of protein-ligand binding free energy changes in mutated proteins. [PDF]

Comput Struct Biotechnol J
Xie L, Bao G, Zhang D, Xu L, Xu X, Chang S.   +5 more
europepmc   +1 more source

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Effective free energies

Physical Review A, 1987
A new method is presented by which the quantum-mechanical free energy can be approximated quite effectively. This approximation is easy to handle and compares favorably with a recent proposal by Feynman and Kleinert. An extension to a many-particle system is discussed.
, Büttner, , Flytzanis
openaire   +2 more sources

Free Energy

2018
Abstract A critical chapter, explaining how the principles of thermodynamics can be applied to real systems. The central concept is the Gibbs free energy, which is explored in depth, with many examples. Specific topics addressed are: Spontaneous changes in closed systems.
Dennis Sherwood, Paul Dalby
  +4 more sources

Free energy

2021
AbstractFree energy is the energy of a sample in an “open system”, where the sample can exchange energy with its environment, as when it is in equilibrium while held at controlled temperature or controlled pressure. The free energy is “all the energy that's present because the sample is there”. The Helmholtz and Gibbs energies result.
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
openaire   +2 more sources