Publications related to Potential energy surface

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

Applications of the thawed Gaussian approximation to electronic spectroscopy

Eriks Kletnieks

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

EPFL2024

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Sara Bonella, Fabio Pietrucci, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

Bayesian Optimization for Chemical Reactions

Philippe Schwaller, Jeff Guo, Bojana Rankovic

Reaction optimization is challenging and traditionally delegated to domain experts who iteratively pro-pose increasingly optimal experiments. Problematically, the reaction landscape is complex and often requires hundreds of experiments to reach convergence ...

Swiss Chemical Soc2023

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

EPFL2023

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

Accelerating the theoretical study of Li-polysulfide adsorption on single-atom catalysts via machine learning approaches

Kevin Rossi

Li-S batteries are a promising alternative to Li-ion batteries, offering large energy storage capacity and wide operating temperature range. However, their performance is heavily affected by the Li-polysulfide (LiPS) shuttling. Computational screening of L ...

WILEY2022

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

Michele Ceriotti, Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer, Edgar Albert Engel, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova

The application of machine learning to theoretical chemistry has made it possible to combine the accuracy of quantum chemical energetics with the thorough sampling of finite-temperature fluctuations. To reach this goal, a diverse set of methods has been pr ...

2022

Highly Efficient Activation of HCl Dissociation on Au(111) via Rotational Preexcitation

Rainer Beck

The probability for dissociation of molecules on metal surfaces, which often controls the rate of industrially important catalytic processes, can depend strongly on how energy is partitioned in the incident molecule. There are many example systems where th ...

2021

A global line list for HDO between 0 and 35000 cm−1 constructed using multiphoton spectra

Oleg Boyarkine

Multiphoton spectroscopy of monodeuterated water is employed to determine more than 210 new energy levels of HDO in the 25 000–35 000 cm region. These new empirical energy levels are used to fit a potential energy surface (PES) valid between 20 000 cm and ...

2021

Studies of cold chemistry in crossed and merged neutral beams

Silvia Tanteri

In this thesis we present the design of two setups to study low-energy collisions between neutral species: an electron velocity map imaging for chemi-ionisation reactions and a merged electrostatic guide for polar molecules scattering. In the past few yea ...

EPFL2021

Study of He/Ne+Ar, Kr, N2, H2, D2 Chemi-Ionization Reactions by Electron Velocity-Map Imaging

Andreas Osterwalder, Sean Dennis Steven Gordon, Junwen Zou, Silvia Tanteri

The chemi-ionization of Ar, Kr, N2, H2, and D2 by Ne(3P2) and of Ar, Kr, and N2 by He(3S1) was studied by electron velocity map imaging (e-VMI) in a crossed molecular beam experiment. A curved magnetic hexapole was used to state-select the metastable speci ...

2021

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps

Michele Ceriotti, Gareth Aneurin Tribello, Federico Giberti

Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale that is inaccessible to conventional simulations. Despite their popularity, i ...

2021

A method to numerically determine the secondary electron yield considering effects of the surface morphology

Guang-Yu Sun, Ning Yang

Secondary electron emission (SEE) of solid materials due to electron bombardment is influenced by numerous properties of materials, where the surface condition plays a critical role in the value of secondary electron yield (SEY). Here, a 3D random microstr ...

2021

Factors affecting the reactivity of slag at early and late ages

Karen Scrivener, Mohsen Ben Haha, Yosra Briki

This study investigates the difference between the reactivity of slag in NaOH solution (w/s = 100) and in cement paste (w/b = 0.4). The reactivity of slag is much higher in NaOH solution than in cement paste. When the NaOH solution is saturated with portla ...

Pergamon-Elsevier Science Ltd2021

High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases

Nicola Marzari, Giuliana Materzanini, Aris Marcolongo, Leonid Kahle

We highlight fast Li-ion diffusion in hypothetical tetragonal Li10GeP2O12 (LGPO), as a counterpart to the well-known phases of orthorhombic (LISICON) LGPO, thio-LISICON, and tetragonal Li10GeP2S12 (LGPS). We use extended Car-Parrinello molecular dynamics i ...

AMER PHYSICAL SOC2021

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer, Raimon Fabregat I De Aguilar-Amat, Daniel Hollas

This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible medium-size organic molecules at high ab initio level. We offer a modular envir ...

AMER CHEMICAL SOC2020

Exploring the Molecular Conformation Space by Soft Molecule- Surface Collision

Klaus Kern, Stephan Rauschenbach, Sabine Abb

Biomolecules function by adopting multiple conformations. Such dynamics are governed by the conformation landscape whose study requires characterization of the ground and excited conformation states. Here, the conformational landscape of a molecule is samp ...

AMER CHEMICAL SOC2020

Polymer Lamellae as Reaction Intermediates in the Formation of Copper Nanospheres as Evidenced by In Situ X-ray Studies

Raffaella Buonsanti, Dragos-Constantin Stoian, Valeria Mantella, James Richard Pankhurst, Chethana Janardhana Gadiyar, Michal Stanislaw Strach, Kilian Frank

The classical nucleation theory (CNT) is the most common theoretical framework used to explain particle formation. However, nucleation is a complex process with reaction pathways which are often not covered by the CNT. Herein, we study the formation mechan ...

Wiley-VCH Verlag GmbH2020

Heterotwin Zn3P2 superlattice nanowires: the role of indium insertion in the superlattice formation mechanism and their optical properties

Anna Fontcuberta i Morral, Elias Zsolt Stutz, Jean-Baptiste Leran, Mahdi Zamani, Simon Robert Escobar Steinvall, Nicolas Tappy, Rajrupa Paul, Reza Zamani, Lea Ghisalberti

Zinc phosphide (Zn3P2) nanowires constitute prospective building blocks for next generation solar cellsdue to the combination of suitable optoelectronic properties and an abundance of the constitutingelements in the Earth’s crust. The generation of periodi ...

2020