Publications related to Energy profile (chemistry)

Weakly nonlinear versus semi-linear models of the nonlinear evolution of the centrifugal instability

We carry out a weakly nonlinear analysis of the centrifugal instability for a columnar vortex in a rotating fluid, and compare the results to those of the semi-linear model derived empirically by Yim et al. (J. Fluid Mech., vol. 897, 2020, A34). The asympt ...

Cambridge University Press2023

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

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Anne-Clémence Corminboeuf, Simone Gallarati, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova, Théo Pierre Jaffrelot Inizan

A highly appealing strategy to modulate a catalyst's activity and/or selectivity in a dynamic and noninvasive way is to incorporate a photoresponsive unit into a catalytically competent molecule. However, the description of the photoinduced conformational ...

AMER CHEMICAL SOC2022

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

Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Shubhajit Das

Tetrel Lewis acids are a prospective alternative to commonly employed neutral boranes in frustrated Lewis pair (FLP) chemistry. While cationic tetrylium Lewis acids, being isolobal and iso(valence)electronic, are a natural replacement to boranes, neutral t ...

AMER CHEMICAL 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

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Michele Ceriotti, Fabio Pietrucci

Machine learning encompasses tools and algorithms that are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting valuable information from t ...

AMER CHEMICAL SOC2020

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Anne-Clémence Corminboeuf, Alberto Fabrizio, Riccardo Petraglia

The pursuit of an increasingly accurate description of intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has motivated the construction of numerous benchmark databases over the past two decades. By far, the la ...

AMER CHEMICAL SOC2020

Efficient Kr/Xe separation from triangular g-C(3)N(4)nanopores, a simulation study

Nicola Marzari, Kumar Varoon Agrawal, Nicola Colonna, Davide Campi, Luis Francisco Villalobos Vazquez de la Parra

Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 x 10(14)pores per cm(2)) of triangular-shaped nanopores of similar to 0.34 nm diameter. Here, ...

Royal Society of Chemistry2020

State-to-state methane-surface scattering as a probe of catalytic activity

Rainer Beck, Maarten Eduard van Reijzen, Bo-Jung Chen, Jörn Werdecker

Quantum state-resolved scattering experiments for methane molecules colliding with a catalytically active nickel surface are compared to scattering from a nickel surface passivated by a single layer of graphene. The vibrational state distribution of the sc ...

2020

On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy

Jiri Vanicek, Tomislav Begusic

Ab initio computation of two-dimensional electronic spectra is an expanding field, whose goal is improving upon simple, few-dimensional models often employed to explain experiments. Here, we propose an accurate and computationally affordable approach, base ...

2020

CHD3 Dissociation on the Kinked Pt(210) Surface: A Comparison of Experiment and Theory

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick

To be able to simulate activated heterogeneously catalyzed reactions on the edge and corner sites of nanoparticles, a method for calculating accurate activation barriers for the reactions is required. We have recently demonstrated that a semiempirical spec ...

2019

Efficient conversion of chemical energy into mechanical work by Hsp70 chaperones

Paolo De Los Rios, Alessandro Barducci, Alberto Stefano Sassi, Salvatore Assenza

Hsp70 molecular chaperones are abundant ATP-dependent nanomachines that actively reshape non-native, misfolded proteins and assist a wide variety of essential cellular processes. Here, we combine complementary theoretical approaches to elucidate the struct ...

2019

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

AMER CHEMICAL SOC2019

Site Selective Detection of Methane Dissociation on Stepped Pt Surfaces

Rainer Beck, Ana Gutiérrez González

We report a combined experimental and theoretical study comparing methane dissociation on three di erent platinum surfaces Pt(111), Pt(211), and Pt(110)-(1 × 2). Re ection absorption infrared spectroscopy (RAIRS) was used to detect chemisorbed methyl speci ...

2019

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

Investigation of the heterogeneously catalysed gas phase CO2 hydrogenation reaction: Development of analysis methods and reaction analysis on pristine metal catalysts

Robin Tobias Andreas Mutschler

The aim of this thesis is to contribute to the development of analysis methods that enable an improved investigation of the CO2 hydrogenation reaction such as quantitative mass spectrometry and infrared thermography. Furthermore, the contribution is in the ...

EPFL2019

Peptide-Cation Systems: Conformational Search, Benchmark Evaluation, and Force Field Parameter Adjustment Using Regularized Linear Regression

Markus Schneider

Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...

EPFL2018

Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations

Berend Smit, Seyedmohamad Moosavi, Efrem Daniel Braun, Sudabeh Jawahery, Sondre Kvalvag Schnell

We combined nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulation to study xylene behavior in MOF-5, probing the effects of adsorbate geometry in a weakly interacting model isotropic metal organic framework (MOF) system. We employed NMR d ...

American Chemical Society2017