Quantum chemical investigations on molecular clusters
A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …
Water in protein hydration and ligand recognition
M Maurer, C Oostenbrink - Journal of Molecular Recognition, 2019 - Wiley Online Library
This review describes selected basics of water in biomolecular recognition. We focus on a
qualitative understanding of the most important physical aspects, how these change in …
qualitative understanding of the most important physical aspects, how these change in …
Hydrogen-bond relaxation dynamics: resolving mysteries of water ice
We present recent progress in understanding the anomalous behavior of water ice under
mechanical compression, thermal excitation, and molecular undercoordination (with fewer …
mechanical compression, thermal excitation, and molecular undercoordination (with fewer …
Different ways of hydrogen bonding in water-why does warm water freeze faster than cold water?
The properties of liquid water are intimately related to the H-bond network among the
individual water molecules. Utilizing vibrational spectroscopy and modeling water with DFT …
individual water molecules. Utilizing vibrational spectroscopy and modeling water with DFT …
[HTML][HTML] Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
The local energy decomposition (LED) analysis allows for a decomposition of the accurate
domain-based local pair natural orbital CCSD (T)[DLPNO-CCSD (T)] energy into physically …
domain-based local pair natural orbital CCSD (T)[DLPNO-CCSD (T)] energy into physically …
Density, elasticity, and stability anomalies of water molecules with fewer than four neighbors
Goldschmidt–Pauling contraction of the H–O polar-covalent bond elongates and polarizes
the other noncovalent part of the hydrogen bond (O: H–O), that is, the O: H van der Waals …
the other noncovalent part of the hydrogen bond (O: H–O), that is, the O: H van der Waals …
[HTML][HTML] Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and …
We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of
water clusters modeled with three increasingly sophisticated, non-empirical density …
water clusters modeled with three increasingly sophisticated, non-empirical density …
Impact and structure of water in aqueous octanol mixtures: Hz-GHz dielectric relaxation measurements and computer simulations
Abstract Temperature (283≤ T/K≤ 323) dependent dielectric relaxation (DR)
measurements of aqueous binary mixtures of octanol at three different water mole fractions …
measurements of aqueous binary mixtures of octanol at three different water mole fractions …
Aqueous charge injection: solvation bonding dynamics, molecular nonbond interactions, and extraordinary solute capabilities
CQ Sun - International Reviews in Physical Chemistry, 2018 - Taylor & Francis
Aqueous charge injection in forms of electrons, protons, lone pairs, ions, and molecular
dipoles by solvation is ubiquitously important to our health and life. Pursuing fine-resolution …
dipoles by solvation is ubiquitously important to our health and life. Pursuing fine-resolution …
Does oxygen feature chalcogen bonding?
PR Varadwaj - Molecules, 2019 - mdpi.com
Using the second-order Møller–Plesset perturbation theory (MP2), together with Dunning's
all-electron correlation consistent basis set aug-cc-pVTZ, we show that the covalently bound …
all-electron correlation consistent basis set aug-cc-pVTZ, we show that the covalently bound …