Publications de Nikolay Golubev

How to Find Molecules with Long-lasting Charge Migration?

Jiri Vanicek, Alan Scheidegger, Nikolay Golubev

Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron dynamics. If controlled, this motion could be used in attochemistry applications, but it has been shown that the decoheren ...

SWISS CHEMICAL SOC2023

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Jiri Vanicek, Alan Scheidegger, Nikolay Golubev

Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long-lasting oscillatory dynamics of ...

AIP Publishing2022

Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules

Jiri Vanicek, Nikolay Golubev

Exposing a molecule to an intense light pulse can create a nonstationary quantum state, thus launching correlated dynamics of electrons and nuclei. Although much had been achieved in the understanding of fundamental physics behind the electron-nuclear inte ...

SWISS CHEMICAL SOC2022

On-the-Fly ab initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence

Jiri Vanicek, Tomislav Begusic, Nikolay Golubev

Irradiation of a molecular system by an intense laser field can trigger dynamics of both electronic and nuclear subsystems. The lighter electrons usually move on much faster, attosecond timescale but the slow nuclear rearrangement damps ultrafast electroni ...

2020

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

Eric Albert Georges Bremond, Nikolay Golubev

The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term ...

American Institute of Physics2014

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Nikolay Golubev

How to Find Molecules with Long-lasting Charge Migration?

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

On-the-Fly ab initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

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Chattez avec Graph Search

How to Find Molecules with Long-lasting Charge Migration?

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

On-the-Fly ab initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence