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Water clusters: Untangling the mysteries of the liquid, one molecule at a time
Extensive terahertz laser vibration-rotation-tunneling spectra and mid-IR laser spectra have
been compiled for several isotopomers of small (dimer through hexamer) water clusters …
been compiled for several isotopomers of small (dimer through hexamer) water clusters …
Intermolecular interactions via perturbation theory: From diatoms to biomolecules
This article is devoted to the most recent, ie taking place within the last few years, theoretical
developments in the field of intermolecular interactions. The most important advancement …
developments in the field of intermolecular interactions. The most important advancement …
[كتاب][B] The theory of intermolecular forces
A Stone - 2013 - books.google.com
The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …
possible to carry out accurate calculations of intermolecular forces for molecules of useful …
Predictions of the properties of water from first principles
A force field for water has been developed entirely from first principles, without any fitting to
experimental data. It contains both pairwise and many-body interactions. This force field …
experimental data. It contains both pairwise and many-body interactions. This force field …
[HTML][HTML] Communication: Determination of the bond dissociation energy (D) of the water dimer,(H2O) 2, by velocity map imaging
The bond dissociation energy (D 0) of the water dimer is determined by using state-to-state
vibrational predissociation measurements following excitation of the bound OH stretch …
vibrational predissociation measurements following excitation of the bound OH stretch …
Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F− (X=F, Cl, CN, OH, SH, NH2, PH2)
The energetics of the stationary points of the gas‐phase reactions CH3X+ F−→ CH3F+
X−(X= F, Cl, CN, OH, SH, NH2 and PH2) have been definitively computed using focal point …
X−(X= F, Cl, CN, OH, SH, NH2 and PH2) have been definitively computed using focal point …
On the nature of hydrogen bonding in the H2S dimer
Hydrogen bonding is a central concept in chemistry and biochemistry, and so it continues to
attract intense study. Here, we examine hydrogen bonding in the H2S dimer, in comparison …
attract intense study. Here, we examine hydrogen bonding in the H2S dimer, in comparison …
Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions
Due to the ubiquity and importance of water, water dimer has been intensively studied.
Computing the (ro-) vibrational spectrum of water dimer is challenging. The potential has …
Computing the (ro-) vibrational spectrum of water dimer is challenging. The potential has …
[HTML][HTML] SAPT codes for calculations of intermolecular interaction energies
Symmetry-adapted perturbation theory (SAPT) is a method for calculations of intermolecular
(noncovalent) interaction energies. The set of SAPT codes that is described here, the current …
(noncovalent) interaction energies. The set of SAPT codes that is described here, the current …
Spectra of water dimer from a new ab initio potential with flexible monomers
We report the definition and testing of a new ab initio 12-dimensional potential for the water
dimer with flexible monomers. Using our recent accurate CCpol-8s rigid water pair potential …
dimer with flexible monomers. Using our recent accurate CCpol-8s rigid water pair potential …