Results 231 to 240 of about 5,248,562 (283)
Solvation strategies for free-energy calculations in a halogen-bonded complex: implicit, explicit, and machine learning approaches. [PDF]
Chem SciVacek J +4 more
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A Sinking Approach to Explore Arbitrary Areas in Free Energy Landscapes. [PDF]
JACS AuPan Z, Li M, Chen D, Yang YI.
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Hydration Contribution to the Solvation Free Energy of Water-Soluble Polymers. [PDF]
J Phys Chem BClark JA, Douglas JF.
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Binding free energy analysis of galectin-3 natural ligands and synthetic inhibitors. [PDF]
Protein SciNewman L, Vaissier Welborn V.
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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
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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
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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
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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
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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.
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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.
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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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2021
Abstract Free energies ignore most of a system, to provide the emergent statistical ensemble describing things we care about. Free energies can ignore the external world. The cost of borrowing energy from the world is measured by the temperature, giving us the canonical ensemble and Helmholtz free energy.
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Abstract Free energies ignore most of a system, to provide the emergent statistical ensemble describing things we care about. Free energies can ignore the external world. The cost of borrowing energy from the world is measured by the temperature, giving us the canonical ensemble and Helmholtz free energy.
openaire +1 more source