Uncertainty estimates for theoretical atomic and molecular data
Sources of uncertainty are reviewed for calculated atomic and molecular data that are
important for plasma modeling: atomic and molecular structures and cross sections for …
important for plasma modeling: atomic and molecular structures and cross sections for …
Reduced gradient methods and their relation to reaction paths
W QUAPP - Journal of Theoretical and Computational Chemistry, 2003 - World Scientific
The reaction path is an important concept in theoretical chemistry. We discuss different
definitions, their merits as well as their drawbacks: IRC (steepest descent from saddle) …
definitions, their merits as well as their drawbacks: IRC (steepest descent from saddle) …
Analytic MRCI gradient for excited states: formalism and application to the n-π∗ valence-and n-(3s, 3p) Rydberg states of formaldehyde
H Lischka, M Dallos, R Shepard - Molecular Physics, 2002 - Taylor & Francis
The previously developed formalism for the calculation of the analytic multireference (MR) CI
energy gradient with respect to nuclear coordinates based on a single-state MCSCF …
energy gradient with respect to nuclear coordinates based on a single-state MCSCF …
Utilizing high performance computing for chemistry: parallel computational chemistry
Parallel hardware has become readily available to the computational chemistry research
community. This perspective will review the current state of parallel computational chemistry …
community. This perspective will review the current state of parallel computational chemistry …
Using the computer to understand the chemistry of conical intersections
I Schapiro, F Melaccio, EN Laricheva… - Photochemical & …, 2011 - pubs.rsc.org
The application of computational chemistry in resolving photochemical and photobiological
problems depends on theoretical models and calculation strategies that allow an …
problems depends on theoretical models and calculation strategies that allow an …
The decay mechanism of photoexcited guanine− A nonadiabatic dynamics study
Ab initio surface hopping dynamics calculations were performed for the biologically relevant
tautomer of guanine in gas phase excited into the first ππ* state. The results show that the …
tautomer of guanine in gas phase excited into the first ππ* state. The results show that the …
Quantum chemical modeling of rhodopsin mutants displaying switchable colors
F Melaccio, N Ferré, M Olivucci - Physical Chemistry Chemical Physics, 2012 - pubs.rsc.org
We look at the possibility to compute and understand the color change occurring upon
mutation of a photochromic protein. Accordingly, ab initio multiconfigurational quantum …
mutation of a photochromic protein. Accordingly, ab initio multiconfigurational quantum …
Ultrafast non-adiabatic dynamics of ethylene including Rydberg states
The photodynamics of ethylene has been studied by means of ab initio surface-hopping
dynamics using extended multireference configuration interaction wavefunctions. At the …
dynamics using extended multireference configuration interaction wavefunctions. At the …
Excited-state non-adiabatic dynamics simulations of pyrrole
M Vazdar, M Eckert-Maksić, M Barbatti… - Molecular …, 2009 - Taylor & Francis
Non-adiabatic on-the-fly-dynamics simulations of the photodynamics of pyrrole were
performed at multireference configuration interaction level involving five electronic states …
performed at multireference configuration interaction level involving five electronic states …
Dynamics starting at a conical intersection: application to the photochemistry of pyrrole
B Sellner, M Barbatti, H Lischka - The Journal of chemical physics, 2009 - pubs.aip.org
The photochemical ring opening process in pyrrole has been investigated by performing
classical on-the-fly dynamics using the multiconfiguration self-consistent field method for the …
classical on-the-fly dynamics using the multiconfiguration self-consistent field method for the …