Results 61 to 70 of about 92,868 (198)

Transfer Hydrogenation in Open-Shell Nucleotides — A Theoretical Survey

Molecules, 2014
The potential of a larger number of sugar models to act as dihydrogen donors in transfer hydrogenation reactions has been quantified through the calculation of hydrogenation energies of the respective oxidized products.
Florian Achrainer, Hendrik Zipse
doaj   +1 more source

Simulation of quantum zero-point effects in water using a frequency-dependent thermostat

, 2013
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point temperature ...
Fernández-Serra, M. V., Ganeshan, Sriram, Ramírez, Rafael   +2 more
core   +1 more source

Inquiries into the Nature of Free Energy and Entropy in Respect to Biochemical Thermodynamics [PDF]

, 2000
Free energy and entropy are examined in detail from the standpoint of classical thermodynamics. The approach is logically based on the fact that thermodynamic work is mediated by thermal energy through the tendency for nonthermal energy to convert ...
Barnes, Barnes, Benedicks, Bent, Born, Carnot, Clausius, Clinton Stoner, Davies, de Broglie, de Broglie, Debye, Denbigh, d’Abro, Edsall, Edsall, Einstein, Eisenberg, Fecht, Glasstone, Greer, Grunwald, Gurney, Hildebrand, Hinshelwood, Kaganov, Kauzmann, Kauzmann, Klein, Klotz, Leffler, Lewis, Lumry, Maron, Masterton, McQuarrie, Mehra, Moore, Pitzer, Simon, Valentiner, van’t Hoff, Zemansky, Zemansky   +43 more
core   +4 more sources

Molecular Dynamics Study of the Green Solvent Polyethylene Glycol with Water Impurities

Molecules
Polyethylene glycol (PEG) is one of the environmentally benign solvent options for green chemistry. It readily absorbs water when exposed to the atmosphere.
Markus M. Hoffmann, Matthew D. Too, Nathaniel A. Paddock, Robin Horstmann, Sebastian Kloth, Michael Vogel, Gerd Buntkowsky   +6 more
doaj   +1 more source

Proton-Coupled Electron Flow in Protein Redox Machines [PDF]

, 2010
Electron transfer (ET) reactions are fundamental steps in biological redox processes. Respiration is a case in point: at least 15 ET reactions are required to take reducing equivalents from NADH, deposit them in O_2, and generate the electrochemical ...
Dempsey, Jillian L., Gray, Harry B., Winkler, Jay R.   +2 more
core   +1 more source

Self-diffusion and Cooperative Diffusion in Semidilute Polymer Solutions as measured by Fluorescence Correlation Spectroscopy

, 2009
We present a comprehensive investigation of polymer diffusion in the semidilute regime by fluorescence correlation spectroscopy (FCS) and dynamic light scattering (DLS). Using single-labeled polystyrene chains, FCS leads to the self-diffusion coefficient
Ballauff, Matthias, Enderlein, Joerg, Harnau, Ludger, Hoffmann, Sebastian T., Koberling, Felix, Krausch, Georg, Zettl, Ute   +6 more
core   +1 more source

The effects of three physical modifications on the structural and functional characteristics of soluble dietary fibers: comparison among ultrasound, ball milling and cold plasma treatments

Ultrasonics Sonochemistry
This work studied three physical modifications, including ultrasound (US), ball-milling (BM), and cold plasma (CP) on Flammulina velutipes soluble dietary fibres (FV-SDF) regarding the structural and functional properties. Interestingly, BM was indicated
Yijie Shi, Chengcheng Liu, Wenyue Li, Fenyi Min, Junwei Cao, Ruibo Cao, Mengqing Li, Xuebo Liu, Lijun Sun   +8 more
doaj   +1 more source

The ordered and orientationally disordered crystalline phases of the flexible C4F8 molecule

, 1999
There is ample experimental evidence on the existence of several crystalline phases of C4F8, although they still have been not clearly identified.
Gamba, Z., Powell, B. M.
core   +1 more source

Scaling of the dynamics of flexible Lennard-Jones chains. II. Effects of harmonic bonds [PDF]

, 1996
The previous paper [Veldhorst et al., J. Chem. Phys. 141, 054904 (2014)] demonstrated that the isomorph theory explains the scaling properties of a liquid of flexible chains consisting of ten Lennard-Jones particles connected by rigid bonds.
Veldhorst, Arno A., Dyre, Jeppe C., Schrøder, Thomas B.   +2 more
core   +5 more sources

Hidden force opposing ice compression

, 2012
Coulomb repulsion between the unevenly-bound bonding and nonbonding electron pairs in the O:H-O hydrogen-bond is shown to originate the anomalies of ice under compression.
Sun, Chang Q, Zhang, Xi, Zheng, Weitao
core   +1 more source