Publications related to Timescales of N-H bond dissociation in pyrrole: a nonadiabatic dynamics study

Related publications (28)

Scale invariant Einstein-Cartan gravity and flat space conformal symmetry

Mikhail Chapochnikov, Georgios Karananas, Sebastian Zell

We find the conditions under which scale-invariant Einstein-Cartan gravity with scalar matter fields leads to an approximate conformal invariance of the flat space particle theory up to energies of the order of the Planck mass. In the minimal setup, these ...

Springer Nature2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Chlorination of amides: Kinetics and mechanisms of formation of N-chloramides and their reactions with phenolic compounds

Urs von Gunten, Tianqi Zhang

Amides are common constituents in natural organic matter and synthetic chemicals. In this study, we investi-gated kinetics and mechanisms of the reactions of chlorine with seven amides, including acetamide, N-meth-ylformamide, N-methylacetamide, benzamide, ...

2023

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

Hamiltonian truncation in Anti-de Sitter spacetime

João Miguel Augusto Penedones Fernandes, Marco Meineri, Kamran Salehi Vaziri, Matthijs Jan Hogervorst

Quantum Field Theories (QFTs) in Anti-de Sitter (AdS) spacetime are often strongly coupled when the radius of AdS is large, and few methods are available to study them. In this work, we develop a Hamiltonian truncation method to compute the energy spectrum ...

Springer Nature2021

A dependence of the cost of fast controls for the heat equation on the support of initial datum

Hoài-Minh Nguyên

The controllability cost for the heat equation as the control time

T

goes to 0 is well-known of the order

e^{C/T}

for some positive constant

C

, depending on the controlled domain and for all initial datum. In this paper, we prove that the constant $C ...

2021

A new regret analysis for Adam-type algorithms

Volkan Cevher, Ahmet Alacaoglu

In this paper, we focus on a theory-practice gap for Adam and its variants (AMSgrad, AdamNC, etc.). In practice, these algorithms are used with a constant first-order moment parameter 1 (typically between 0:9 and 0:99). In theory, regret guarantees for onl ...

JMLR-JOURNAL MACHINE LEARNING RESEARCH2020

Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The calculation of electron correlation is vital for the description of atomistic phenomena in physics, chemistry, and biology. However, accurate wavefunction-based methods exhibit steep scaling and often sluggish convergence with respect to the basis set ...

AMER CHEMICAL SOC2020

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Samuel Poncé, Feliciano Giustino

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

IOP PUBLISHING LTD2020

Local approximation of the Maximum Cut in regular graphs

Etienne Michel François Bamas

This paper is devoted to the distributed complexity of finding an approximation of the maximum cut (MAXCUT) in graphs. A classical algorithm consists in letting each vertex choose its side of the cut uniformly at random. This does not require any communica ...

ELSEVIER2020

Cost for a controlled linear KdV equation

Joachim Krieger, Shengquan Xiang

The controllability of the linearized KdV equation with right Neumann control is studied in the pioneering work of Rosier [25]. However, the proof is by contradiction arguments and the value of the observability constant remains unknown, though rich mathem ...

2019

Local Approximation of the Maximum Cut in Regular Graphs

Etienne Michel François Bamas

This paper is devoted to the distributed complexity of finding an approximation of the maximum cut in graphs. A classical algorithm consists in letting each vertex choose its side of the cut uniformly at random. This does not require any communication and ...

SPRINGER INTERNATIONAL PUBLISHING AG2019

Depth-averaged momentum equation for gravity currents with varying density: coefficient in pressure term

Mário Jorge Rodrigues Pereira Da Franca, Sara Venuleo

Gravity currents are often modelled by means of shallow water equations (SWEs). In these models, simplifications such as the consideration of a constant layer-averaged density are common. This note presents the complete and general derivation of a 2D depth ...

Taylor & Francis Ltd2018

Efficient intersystem crossing in 2-aminopurine riboside probed by femtosecond time-resolved transient vibrational absorption spectroscopy

Rebecca Ann Ingle, Hugo Jean Baptiste Marroux

The photophysical dynamics of 2-aminopurine riboside (2APr) in CHCl3 have been studied following excitation at (pump) = 310 nm by means of femtosecond transient vibrational absorption spectroscopy (TVAS) aided by quantum chemical density functional theory ...

ROYAL SOC CHEMISTRY2018

Towards a non-perturbative approach to the Hierarchy problem

Andrey Shkerin

In this report, based on [1], we suggest that the hierarchy between the Electroweak (EW) and the Planck scales can emerge due to a nonperturbative effect that relates low-energy and strong-gravity physics. In this mechanism, the EW scale results from an ex ...

EDP SCIENCES2018

Gravity, scale invariance and the hierarchy problem

Mikhail Chapochnikov, Andrey Shkerin

Combining the quantum scale invariance with the absence of new degrees of freedom above the electroweak scale leads to stability of the latter against perturbative quantum corrections. Nevertheless, the hierarchy between the weak and the Planck scales rema ...

Springer Nature2018

Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water

Jeremy Samuel Arey, Daniela Trogolo

The stabilities and speciation of the halamines in water are difficult to characterize experimentally. We provide theoretical estimates of aqueous standard free energies of formation for inorganic chloramines, bromamines, and bromochloramines, based on hig ...

Amer Chemical Soc2017

Quantifying Electronic Phenomena in Organic Chromophores

Antonio Prlj

Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...

EPFL2017

Found in translation: Quantum chemical tools for grasping non-covalent interactions

Anne-Clémence Corminboeuf, Ewa Maria Pastorczak

Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wave function or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in ...

Amer Inst Physics2017

Quantum chemical studies of reactive species in water

Daniela Trogolo

In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...

EPFL2016