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Partitioning of the Vibrational Free Energy
The Journal of Physical Chemistry Letters, 2021Vibrational energies are partitioned into the contributions of molecular parts called segments, for instance, residues in proteins. The fragment molecular orbital method is used to facilitate vibrational calculations of large systems at the DFTB and HF-3c levels.
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Physical Chemistry Chemical Physics, 2006
The paper gives an overview, generalization and systematization of the different energy decomposition schemes we have devised in the last few years by using both the 3-D analysis (the atoms are represented by different parts of the physical space) and the Hilbert space analysis in terms of the basis orbitals assigned to the individual atoms.
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The paper gives an overview, generalization and systematization of the different energy decomposition schemes we have devised in the last few years by using both the 3-D analysis (the atoms are represented by different parts of the physical space) and the Hilbert space analysis in terms of the basis orbitals assigned to the individual atoms.
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On generalized partition methods for interaction energies
Physical Chemistry Chemical Physics, 2020The breakdown of interaction energy has always been a very important means to understand chemical bonding and it has become a seamlessly useful tool for modern supramolecular chemistry.
Stefano Racioppi +2 more
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Indiana University Mathematics Journal, 2003
On a suitable p.c.f. self-similar fractal \(K\) (compact, connected, finitely ramified) the unique decimation invariant Dirichlet form \((\mathcal{E}, D(\mathcal{E}))\) is considered. Let us abbreviate \(\mathcal{E}(u,u)\) by \(\mathcal{E}(u)\) and call it the energy of \(u\in D(\mathcal{E})\).
Stanley, Jeremy +2 more
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On a suitable p.c.f. self-similar fractal \(K\) (compact, connected, finitely ramified) the unique decimation invariant Dirichlet form \((\mathcal{E}, D(\mathcal{E}))\) is considered. Let us abbreviate \(\mathcal{E}(u,u)\) by \(\mathcal{E}(u)\) and call it the energy of \(u\in D(\mathcal{E})\).
Stanley, Jeremy +2 more
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Energy partitioning schemes: a dilemma
Faraday Discuss., 2007Two closely related energy partitioning schemes, in which the total energy is presented as a sum of atomic and diatomic contributions by using the "atomic decomposition of identity", are compared on the example of N,N-dimethylformamide, a simple but chemically rich molecule.
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Parameters of photosynthetic energy partitioning
Journal of Plant Physiology, 2015Almost every laboratory dealing with plant physiology, photosynthesis research, remote sensing, and plant phenotyping possesses a fluorometer to measure a kind of chlorophyll (Chl) fluorescence induction (FLI). When the slow Chl FLI is measured with addition of saturating pulses and far-red illumination, the so-called quenching analysis followed by the
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Partition of energy metabolism in the surgical newborn
Journal of Pediatric Surgery, 1991Variations in energy expenditure (EE) and substrate utilization were investigated in 12 surgical neonates (body weight, 2.81 +/- 0.15 kg) receiving total parenteral nutrition (TPN) at an energy intake of 66.34 +/- 2.16 kcal/kg/d in a thermoneutral environment of 32 degrees C to 34 degrees C.
A, Pierro +5 more
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Dynamic core partitioning for energy efficiency
2010 IEEE International Symposium on Parallel & Distributed Processing, Workshops and Phd Forum (IPDPSW), 2010Chip multiprocessors (CMPs) are expected to dominate the landscape of computer architecture in the near future. The potential performance gains that can be achieved by the use of CMPs depend, to a large extent, on how much parallelism can be extracted from applications.
Yang Ding +3 more
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Energy conservation via domatic partitions
Proceedings of the 7th ACM international symposium on Mobile ad hoc networking and computing, 2006Using a dominating set as a coordinator in wireless networks has been proposed in many papers as an energy conservation technique. Since the nodes in a dominating set have the extra burden of coordination, energy resources in such nodes will drain out more quickly than in other nodes.
Sriram V. Pemmaraju, Imran A. Pirwani
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Partitioning of atomization energy
International Journal of Quantum Chemistry, 2007AbstractThe present work provides a technique for partitioning the atomization energy of a molecule into diatomic contributions. The method is largely based on the redistribution of the kinetic energy term in Mayer's energy partitioning and uses free‐atom energies as a reference.
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