Cellulose and the role of hydrogen bonds: not in charge of everything
In the cellulose scientific community, hydrogen bonding is often used as the explanation for
a large variety of phenomena and properties related to cellulose and cellulose based …
a large variety of phenomena and properties related to cellulose and cellulose based …
How water's properties are encoded in its molecular structure and energies
How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …
[HTML][HTML] Perspective: How good is DFT for water?
MJ Gillan, D Alfe, A Michaelides - The Journal of chemical physics, 2016 - pubs.aip.org
Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …
tool for investigating aqueous systems of all kinds, including those important in chemistry …
How van der Waals interactions determine the unique properties of water
T Morawietz, A Singraber… - Proceedings of the …, 2016 - National Acad Sciences
Whereas the interactions between water molecules are dominated by strongly directional
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …
Flexible simple point-charge water model with improved liquid-state properties
In order to introduce flexibility into the simple point-charge (SPC) water model, the impact of
the intramolecular degrees of freedom on liquid properties was systematically studied in this …
the intramolecular degrees of freedom on liquid properties was systematically studied in this …
Hydrogen bonding definitions and dynamics in liquid water
X-ray and neutron diffractions, vibrational spectroscopy, and x-ray Raman scattering and
absorption experiments on water are often interpreted in terms of hydrogen bonding. To this …
absorption experiments on water are often interpreted in terms of hydrogen bonding. To this …
Aqueous basic solutions: hydroxide solvation, structural diffusion, and comparison to the hydrated proton
D Marx, A Chandra, ME Tuckerman - Chemical reviews, 2010 - ACS Publications
Many hydrogen-bonded liquids, molecular solids, and lowdimensional systems support
anomalous diffusion mechanisms of topological charge defects created by the addition or …
anomalous diffusion mechanisms of topological charge defects created by the addition or …
[图书][B] Introduction to nanoscience and nanotechnology
The maturation of nanotechnology has revealed it to be a unique and distinct discipline
rather than a specialization within a larger field. Its textbook cannot afford to be a chemistry …
rather than a specialization within a larger field. Its textbook cannot afford to be a chemistry …
Thermodynamics of hydrogen bonding in hydrophilic and hydrophobic media
D Van der Spoel, PJ van Maaren… - The Journal of …, 2006 - ACS Publications
The thermodynamics of hydrogen bond breaking and formation was studied in solutions of
alcohol (methanol, ethanol, 1-propanol) molecules. An extensive series of over 400 …
alcohol (methanol, ethanol, 1-propanol) molecules. An extensive series of over 400 …
Polarization effects in molecular mechanical force fields
The focus here is on incorporating electronic polarization into classical molecular
mechanical force fields used for macromolecular simulations. First, we briefly examine …
mechanical force fields used for macromolecular simulations. First, we briefly examine …