Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
High resolution infrared spectroscopy in support of ozone atmospheric monitoring and validation of the potential energy function
The first part of this review is a brief reminder of general information concerning atmospheric
ozone, particularly related to its formation, destruction, observations of its decrease in the …
ozone, particularly related to its formation, destruction, observations of its decrease in the …
Bayesian machine learning approach to the quantification of uncertainties on ab initio potential energy surfaces
This work introduces a novel methodology for the quantification of uncertainties associated
with potential energy surfaces (PESs) computed from first-principles quantum mechanical …
with potential energy surfaces (PESs) computed from first-principles quantum mechanical …
[HTML][HTML] Potential energy surfaces for O+ O2 collisions
We present global potential energy surfaces for nine adiabatic electronic states of O 3,
namely, 1 1 A′, 2 1 A′, 1 1 A ″, 1 3 A′, 2 3 A′, 1 3 A ″, 1 5 A′, 2 5 A′, and 1 5 A …
namely, 1 1 A′, 2 1 A′, 1 1 A ″, 1 3 A′, 2 3 A′, 1 3 A ″, 1 5 A′, 2 5 A′, and 1 5 A …
From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions
We survey the recent advances in theoretical understanding of quantum state resolved
dynamics, using the title reactions as examples. It is shown that the progress was made …
dynamics, using the title reactions as examples. It is shown that the progress was made …
[HTML][HTML] The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
The core part of the program system COLUMBUS allows highly efficient calculations using
variational multireference (MR) methods in the framework of configuration interaction with …
variational multireference (MR) methods in the framework of configuration interaction with …
Kinetic isotope effect of the 16O+ 36O2 and 18O+ 32O2 isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent …
The O+ O 2 isotope exchange reactions play an important role in determining the oxygen
isotopic composition of a number of trace gases in the atmosphere, and their temperature …
isotopic composition of a number of trace gases in the atmosphere, and their temperature …
AUTOSURF: A freely available program to construct potential energy surfaces
The potential energy surface (PES) of a molecular system constitutes a cornerstone for
nearly every theoretical study of spectroscopy and dynamics. We present here AUTOSURF …
nearly every theoretical study of spectroscopy and dynamics. We present here AUTOSURF …
Localized and delocalized bound states of the main isotopologue 48 O 3 and of 18 O-enriched 50 O 3 isotopomers of the ozone molecule near the dissociation …
Knowledge of highly excited rovibrational states of ozone isotopologues is of key importance
for modelling the dynamics of exchange reactions, for understanding longstanding problems …
for modelling the dynamics of exchange reactions, for understanding longstanding problems …
Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system
In this work, we test a recently developed method to enhance classical auxiliary-field
quantum Monte Carlo (AFQMC) calculations with quantum computers against examples …
quantum Monte Carlo (AFQMC) calculations with quantum computers against examples …