Semiempirical van der Waals correction to the density functional description of solids and molecular structures
The influence of a simple semiempirical van der Waals (vdW) correction on the description
of dispersive, covalent, and ionic bonds within density functional theory is studied. The …
of dispersive, covalent, and ionic bonds within density functional theory is studied. The …
Global ab initio ground-state potential energy surface of N4
We present a global ground-state potential energy surface for N 4 suitable for treating high-
energy vibrational-rotational energy transfer and collision-induced dissociation in N 2–N 2 …
energy vibrational-rotational energy transfer and collision-induced dissociation in N 2–N 2 …
Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2)
T Lu, F Chen - Journal of molecular modeling, 2013 - Springer
Understanding the nature of noncovalent interactions between nonpolar small molecules is
not only theoretically interesting but also important for practical purposes. The interaction …
not only theoretically interesting but also important for practical purposes. The interaction …
Van der Waals interactions in DFT made easy by Wannier functions
PL Silvestrelli - Physical Review Letters, 2008 - APS
Ubiquitous van der Waals interactions between atoms and molecules are important for many
molecular and solid structures. These systems are often studied from first principles using …
molecular and solid structures. These systems are often studied from first principles using …
Ab initio potential energy surface for the nitrogen molecule pair and thermophysical properties of nitrogen gas
R Hellmann - Molecular Physics, 2013 - Taylor & Francis
A four-dimensional potential energy hypersurface (PES) for the interaction of two rigid
nitrogen molecules was determined from high-level quantum-chemical ab initio …
nitrogen molecules was determined from high-level quantum-chemical ab initio …
Inelastic rate coefficients based on an improved potential energy surface for N 2+ N 2 collisions in a wide temperature range
A modification in the potential energy surface (PES) for N2–N2 interactions, reported in the
literature [D. Cappelletti et al., Phys. Chem. Chem. Phys., 2008, 10, 4281], has been …
literature [D. Cappelletti et al., Phys. Chem. Chem. Phys., 2008, 10, 4281], has been …
Thermodynamics of the van der Waals Dimers of O2, N2 and the Heterodimer (N2)(O2) and Their Presence in Earth's Atmosphere
AM Halpern - The Journal of Physical Chemistry A, 2023 - ACS Publications
The dimerization thermodynamics of N2 and O2, the principal components of Earth's
atmosphere, have been determined from the respective second virial coefficients of the …
atmosphere, have been determined from the respective second virial coefficients of the …
Global fits of new intermolecular ground state potential energy surfaces for N2–H2 and N2–N2 van der Waals dimers
We have built new global fits for the ground state potential energy surfaces (PES) of N2–H2
and N2–N2 complexes using ab initio perturbative and supermolecular methods. The …
and N2–N2 complexes using ab initio perturbative and supermolecular methods. The …
Wide-ranging reference correlations for dilute gas transport properties based on ab initio calculations and viscosity ratio measurements
X Xiao, D Rowland, SZS Al Ghafri… - Journal of Physical and …, 2020 - pubs.aip.org
The combined use of experimental viscosity ratios together with ab initio calculations for
helium has driven significant improvements in the description of dilute gas transport …
helium has driven significant improvements in the description of dilute gas transport …
Elementary processes in atmospheric chemistry: Quantum studies of intermolecular dimer formation and intramolecular dynamics
GS Maciel, D Cappelletti, G Grossi, F Pirani… - Advances in Quantum …, 2008 - Elsevier
The present article provides an account of recent progress in the use of quantum
mechanical tools for understanding structure and processes for systems of relevance in …
mechanical tools for understanding structure and processes for systems of relevance in …