Molecular clusters of π-systems: theoretical studies of structures, spectra, and origin of interaction energies
Much interest has been evinced on the properties of weakly bound van der Waals
complexes of π-systems because of their utility in diverse fields (Figure 1). 1-14 Theoretical …
complexes of π-systems because of their utility in diverse fields (Figure 1). 1-14 Theoretical …
The water trimer
FN Keutsch, JD Cruzan, RJ Saykally - Chemical reviews, 2003 - ACS Publications
Non-pairwise-additive or cooperative intermolecular forces may account for up to 25% of the
cohesive energy of bulk-phase water, most of which result from three-body effects. 1 …
cohesive energy of bulk-phase water, most of which result from three-body effects. 1 …
[HTML][HTML] Perspective: How good is DFT for water?
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 …
[LLIBRE][B] A chemist's guide to density functional theory
W Koch, MC Holthausen - 2015 - books.google.com
" Chemists familiar with conventional quantum mechanics will applaud and benefit greatly
from this particularly instructive, thorough and clearly written exposition of density functional …
from this particularly instructive, thorough and clearly written exposition of density functional …
Removal of Antimonite (Sb(III)) and Antimonate (Sb(V)) from Aqueous Solution Using Carbon Nanofibers That Are Decorated with Zirconium Oxide (ZrO2)
J Luo, X Luo, J Crittenden, J Qu, Y Bai… - … science & technology, 2015 - ACS Publications
Zirconium oxide (ZrO2)-carbon nanofibers (ZCN) were fabricated and batch experiments
were used to determine antimonite (Sb (III)) and antimonate (Sb (V)) adsorption isotherms …
were used to determine antimonite (Sb (III)) and antimonate (Sb (V)) adsorption isotherms …
[LLIBRE][B] Hydrogen bonding: new insights
SJ Grabowski - 2006 - Springer
Hydrogen bond is a unique interaction whose importance is great in chemical and bio-
chemical reactions including life processes. The number of studies on H-bonding is large …
chemical reactions including life processes. The number of studies on H-bonding is large …
Structure and Stability of Water Clusters (H2O)n, n = 8−20: An Ab Initio Investigation
S Maheshwary, N Patel, N Sathyamurthy… - The Journal of …, 2001 - ACS Publications
Extensive ab initio calculations have been performed using the 6-31G (d, p) and 6-311++ G
(2d, 2p) basis sets for several possible structures of water clusters (H2O) n, n= 8− 20. It is …
(2d, 2p) basis sets for several possible structures of water clusters (H2O) n, n= 8− 20. It is …
Influence of magnetic field on physical–chemical properties of the liquid water: Insights from experimental and theoretical models
This article examines the effect of a static magnetic field on liquid water. Experimental
measure of viscosity, enthalpies and surface tension of water submitted to a magnetic field …
measure of viscosity, enthalpies and surface tension of water submitted to a magnetic field …
Global minima of water clusters (H2O) n, n≤ 21, described by an empirical potential
DJ Wales, MP Hodges - Chemical physics letters, 1998 - Elsevier
Candidates are presented for the global minima of water clusters (H2O) n, n≤ 21, bound by
the empirical rigid-body TIP4P potential. The TIP4P global minima were subsequently …
the empirical rigid-body TIP4P potential. The TIP4P global minima were subsequently …
Infrared Spectrum of a Molecular Ice Cube: The S4 and D2d Water Octamers in Benzene-(Water)8
Resonant two-photon ionization, ultraviolet hole-burning, and resonant ion-dip infrared
(RIDIR) spectroscopy were used to assign and characterize the hydrogen-bonding topology …
(RIDIR) spectroscopy were used to assign and characterize the hydrogen-bonding topology …