Results 11 to 20 of about 102,481 (122)
Quantifying hydrogen bonding using electrically tunable nanoconfined water [PDF]
arXivHydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between electropositive hydrogen and electronegative acceptors, fail to quantitatively capture bond strength, directionality,
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Ab Initio Molecular Dynamics Study of Aqueous Solvation of Ethanol and Ethylene [PDF]
, 2002 The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules. Both ethanol and ethylene can easily be accommodated in the hydrogen-bonded network of water molecules without ...
arxiv +1 more source
Ab initio calculation of the KRb dipole moments [PDF]
, 2003 The relativistic configuration interaction valence bond method has been used to calculate permanent and transition electric dipole moments of the KRb heteronuclear molecule as a function of internuclear separation. The permanent dipole moment of the ground state $X^1\Sigma^+$ potential is found to be 0.30(2) $ea_0$ at the equilibrium internuclear ...
arxiv +1 more source
Breathers in a system with helicity and dipole interaction [PDF]
Physical Review E 66:017601-017604, 2002., 2002 Recent papers that have studied variants of the Peyrard-Bishop model for DNA, have taken into account the long range interaction due to the dipole moments of the hydrogen bonds between base pairs. In these models the helicity of the double strand is not considered.
arxiv +1 more source
Hydrogen bonding characterization in water and small molecules [PDF]
, 2017 The prototypical Hydrogen bond in water dimer and Hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by first-principles calculations based on the Density Functional Theory, considering a standard Generalized Gradient ...
arxiv +1 more source
Observation of pendular butterfly Rydberg molecules [PDF]
Nature Communications 7, 12820 (2016), 2016 Obtaining full control over the internal and external quantum states of molecules is the central goal of ultracold chemistry and allows for the study of coherent molecular dynamics, collisions and tests of fundamental laws of physics. When the molecules additionally have a permanent electric dipole moment, the study of dipolar quantum gases and spin ...
arxiv +1 more source
Bistable molecular conductors with a field-switchable dipole group [PDF]
, 2002 A class of bistable "stator-rotor" molecules is proposed, where a stationary bridge (stator) connects the two electrodes and facilitates electron transport between them. The rotor part, which has a large dipole moment, is attached to an atom of the stator via a single sigma bond.
arxiv +1 more source
Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo [PDF]
, 2006 The transition metal-oxygen bond appears very prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these materials' properties depend strongly on fine details of the TM-O bond, which makes accurate calculations of ...
arxiv +1 more source
Non-Gaussian statistics of electrostatic fluctuations of hydration shells [PDF]
, 2011 We report the statistics of electric field fluctuations produced by SPC/E water inside a Kihara solute given as a hard-sphere core with a Lennard-Jones layer at its surface. The statistics of electric field fluctuations, obtained from numerical simulations, are studied as a function of the magnitude of a point dipole placed close to the solute-water ...
arxiv +1 more source
Multiscale Simulations of Defect Dipole-Enhanced Electromechanical Coupling at Dilute Defect Concentrations [PDF]
, 2017 The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the detailed atomistic mechanisms for many defect-mediated polarization-switching processes have not been convincingly ...
arxiv +1 more source