Advances in the study of supercooled water
In this review, we report recent progress in the field of supercooled water. Due to its
uniqueness, water presents numerous anomalies with respect to most simple liquids …
uniqueness, water presents numerous anomalies with respect to most simple liquids …
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 …
[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 …
Magic numbers and stabilities of photoionized water clusters: Computational and experimental characterization of the nanosolvated hydronium ion
The stability and distributions of small water clusters generated in a supersonic beam
expansion are interrogated by tunable vacuum ultraviolet (VUV) radiation generated at a …
expansion are interrogated by tunable vacuum ultraviolet (VUV) radiation generated at a …
Atmospheric significance of water clusters and ozone–water complexes
Ozone–water complexes O3···(H2O) n (n= 1–4) have been theoretically investigated using
QCISD and CCSD (T) methods along with the 6-311G (2df, 2p), 6-311+ G (2df, 2p), aug-cc …
QCISD and CCSD (T) methods along with the 6-311G (2df, 2p), 6-311+ G (2df, 2p), aug-cc …
Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals
We assess the performance of different dispersion models for several popular density
functionals across a diverse set of noncovalent systems, ranging from the benzene dimer to …
functionals across a diverse set of noncovalent systems, ranging from the benzene dimer to …
Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals
Radical-closed shell and radical-radical intermolecular interactions are less well-understood
than those between closed shell species. With the objective of gaining additional insight, this …
than those between closed shell species. With the objective of gaining additional insight, this …
Energy decomposition analysis with a stable charge-transfer term for interpreting intermolecular interactions
Many schemes for decomposing quantum-chemical calculations of intermolecular
interaction energies into physically meaningful components can be found in the literature …
interaction energies into physically meaningful components can be found in the literature …
On the computational characterization of charge-transfer effects in noncovalently bound molecular complexes
Charge-transfer (CT) is an important binding force in the formation of intermolecular
complexes, and there have been a variety of theoretical models proposed to quantify this …
complexes, and there have been a variety of theoretical models proposed to quantify this …
Correlated local fluctuations in the hydrogen bond network of liquid water
The hypothesis that liquid water can separate into two phases in the supercooled state has
been supported by recent experimental and theoretical studies. However, whether such …
been supported by recent experimental and theoretical studies. However, whether such …