Publications related to Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

The not so identical twins: (dis)similarities between reactive electrophile and oxidant sensing and signaling

In this tutorial review, we compare and contrast the chemical mechanisms of electrophile/oxidant sensing, and the molecular mechanisms of signal propagation. We critically analyze biological systems in which these different pathways are believed to be mani ...

ROYAL SOC CHEMISTRY2021

Charge-based modeling of ultra narrow junctionless cylindrical nanowire FETs

Farzan Jazaeri

This brief proposes an analytical approach to model the DC electrical behavior of extremely narrow cylindrical junctionless nanowire field-effect transistors (JL-NW-FETs). The model includes explicit expressions, taking into account the first-order perturb ...

PERGAMON-ELSEVIER SCIENCE LTD2021

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

Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Urs von Gunten, Minju Lee, Peter Rudolf Tentscher

The abatement of organic micropollutants during oxidation processes has become an emerging issue for various urban water systems such as drinking water, wastewater, and water reuse. Reaction kinetics and mechanisms play an important role in terms of effici ...

AMER CHEMICAL SOC2019

Bimolecular charge transfer reactions at and through the liquid-liquid interface

Grégoire Clément Gschwend

Interfaces are ubiquitous in Nature. Among them, soft interfaces are essential constituents of biological tissues. Indeed, many electrochemical reactions and phenomena take place at these interfaces. In this respect, ITIES are an interesting model to study ...

EPFL2019

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation

Jiri Vanicek, Seonghoon Choi, Julien Roulet

Exact nonadiabatic quantum evolution preserves many geometric properties of the molecular Hilbert space. In the first paper of this series ["Paper I," S. Choi and J. Vaníček, J. Chem. Phys. 150, 204112 (2019)], we presented numerical integrators of arbitra ...

2019

A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid

Jiri Vanicek, Seonghoon Choi

One of the most accurate methods for solving the time-dependent Schrödinger equation uses a combination of the dynamic Fourier method with the split-operator algorithm on a tensor-product grid. To reduce the number of required grid points, we let the grid ...

2019

Ultrafast broadband circular dichroism in the deep ultraviolet

Majed Chergui, Thomas Charles Henry Rossi, Malte Oppermann, Benjamin Bauer, Jérôme Lacour

The measurement of chirality and its temporal evolution are crucial for the understanding of a large range of biological functions and chemical reactions. Steady-state circular dichroism (CD) is a standard analytical tool for measuring chirality in chemist ...

OPTICAL SOC AMER2019

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Jógvan Magnus Olsen, Pablo Jonas Baudin

The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS ...

AMER INST PHYSICS2019

Weyl sums and the Lyapunov exponent for the skew-shift Schrödinger cocycle

Marius Christopher Lemm, Rui Han

We study the one-dimensional discrete Schrödinger operator with the skew-shift potential

2\lambda\cos\left(2\pi \left(\binom{j}{2} \omega+jy+x\right)\right)

. This potential is long conjectured to behave like a random one, i.e., it is expected to produce ...

2018

Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

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The not so identical twins: (dis)similarities between reactive electrophile and oxidant sensing and signaling

Charge-based modeling of ultra narrow junctionless cylindrical nanowire FETs

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

Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Bimolecular charge transfer reactions at and through the liquid-liquid interface

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation

A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid

Ultrafast broadband circular dichroism in the deep ultraviolet

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Weyl sums and the Lyapunov exponent for the skew-shift Schrödinger cocycle

The not so identical twins: (dis)similarities between reactive electrophile and oxidant sensing and signaling

Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Bimolecular charge transfer reactions at and through the liquid-liquid interface

Weyl sums and the Lyapunov exponent for the skew-shift Schrödinger cocycle

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

Charge-based modeling of ultra narrow junctionless cylindrical nanowire FETs

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation

A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid

Ultrafast broadband circular dichroism in the deep ultraviolet

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies