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Theoretical Exploration of Ultrafast Spectroscopy of Small Clusters.
We have developed multistate ab initio molecular dynamics involving the nonadiabatic couplings calculated 'on the fly' for small alkali metal and mixed clusters. Signals for simulations of pump-probe experiments are calcula...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Ab initio Nonadiabatic Dynamics Involving Conical Intersection Combined with Wigner Distribution Approach to Ultrafast Spectroscopy Illustrated on Na 3 F 2 Cluster.
Nonadiabatic molecular dynamics is performed by means of the 'frozen ionic bonds' approximation on the example of Na 3 F 2 cluster. Pump-probe signals are simulated using the Wigner distribution approach....
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics
molecular dynamics, including nonadiabatic methods. Its modular design allows Newton-X energygradients. At the current version, Newton-X can perform nonadiabatic dynamics using density functional theory, ...
CF - Fyzikální chemie a teoretická chemie
- 2014 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Multiscale approach combining nonadiabatic dynamics with long-time radiative and non-radiative decay: Dissociative ionization of heavy rare-gas tetramers revisited
A multiscale approach is proposed to address short-time nonadiabatic dynamics and long-time decay. Nonadiabatic molecular dynamics is used as an efficient tool for theoretical study on femto- and picosecon...
CH - Jaderná a kvantová chemie, fotochemie
- 2013 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Ab initio nonadiabatic dynamics study of ultrafast radiationless decay over conical intersections illustrated on the Na3F cluster
We present a theoretical approach for the ultrafast nonadiabatic dynamics based on the ab initio molecular dynamics carried out "on the fly" in the framework on the nonadiabatic dynamics at high l...
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Including Photoexcitation Explicitly in Trajectory-Based Nonadiabatic Dynamics at No Cost
techniques to simulate the nonadiabatic dynamics of molecules. Surprisingly, much less of a laser pulse in trajectory-based nonadiabatic dynamics at the level of the initial the excitation from the nonadiabati...
Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
- 2024 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Nonadiabatic chemical reaction triggered by electron photodetachment: An ab initio quantum dynamical study
Dynamics following electron photodetachment in a complex of a chloride anion with ammonia is explored by a combination of electronic structure and quantum dynamical methods. This system serves as a prototype for investigating a hith...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm
The field of nonadiabatic dynamics has matured over the last decade neglected. In this work, we present a sensitivity analysis of the nonadiabatic dynamics of cyclopropanone to electronic structure methods and ...
Physical chemistry
- 2023 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method
We show that the floating occupation molecular orbital complete active space complete active space self-consistent field (CASSCF) method in direct nonadiabatic dynamics simulations. We have simulated photodynamics of three ...
Physical chemistry
- 2018 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Dissociative ionization dynamics of dielectric gas C3F7CN
nonadiabatic molecular dynamics to simulate the ionization process. The latter twoFluoronitrile C3F7CN is a promising candidate for the replacement of SF6 dielectric gas in high-voltage insulation. We present a combined ex...
Physical chemistry
- 2019 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
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