Publications related to Transition state theory

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

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

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Andrea Fedrigucci, Ivano Eligio Castelli

We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X(3)BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes f ...

WILEY-V C H VERLAG GMBH2023

Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations

Vassily Hatzimanikatis, Daniel Robert Weilandt, Asli Sahin

One of the main challenges hampering the development of kinetic models is the lack of kinetic parameters for many enzymatic reactions. Here, the authors introduce a framework to explore the catalytically optimal operating conditions of any complex enzyme m ...

Nature Portfolio2023

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022

Relaxation time shift of Cobalt related internal friction peak in WC-Co cemented carbide

Daniele Mari, Lucas Eric Jacques Degeneve, Samy Adjam

Cemented carbides are widely used in the cutting tools industry for their mechanical properties. They are composite materials made of hard tungsten carbide grains jointed together by a ductile cobalt binder. Due to the extreme conditions of use of the tool ...

ELSEVIER SCIENCE SA2022

Precision dynamical mapping using topological data analysis reveals a hub-like transition state at rest

Raphaël Pierre Liégeois

In the absence of external stimuli, neural activity continuously evolves from one configuration to another. Whether these transitions or explorations follow some underlying arrangement or lack a predictable ordered plan remains to be determined. Here, usin ...

Nature Portfolio2022

Ultimate control in chemistry

Andreas Osterwalder

Controlling reactions between molecules is a major fundamental goal in chemistry and doing so on the level of individual quantum states is very challenging. Now, control over the reactant state and full characterization of the product-state distribution of ...

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 Donor-like Surface Trap Emission in GaN HEMTs

Farzan Jazaeri

Gate-lag induced trapping effects due to donor-like surface traps located in the access regions between the electrodes of AlGaN/GaN HEMTs are investigated through TCAD transient simulations. The effects of variation in trap energy level and temperature on ...

IEEE2021

Similarities and Differences among Protein Dynamics Studied by Variable Temperature Nuclear Magnetic Resonance Relaxation

David Lyndon Emsley, Jayasubba Reddy Yarava, Andrea Bertarello, Baptiste Busi, François Freymond

Understanding and describing the dynamics of proteins is one of the major challenges in biology. Here, we use multifield variable-temperature NMR longitudinal relaxation (R-1) measurements to determine the hierarchical activation energies of motions of fou ...

AMER CHEMICAL SOC2021

Three-dimensional fluid-driven stable frictional ruptures

Brice Tanguy Alphonse Lecampion, Alexis Alejandro Sáez Uribe

We investigate the quasi-static growth of a fluid-driven frictional shear crack that propagates in mixed mode (II+III) on a planar fault interface that separates two identical half-spaces of a three-dimensional solid. The fault interface is characterized b ...

2022

Photoisomerization of Linear and Stacked Isomers of a Charged Styryl Dye: A Tandem Ion Mobility Study

Eduardo Carrascosa Casado

The photoisomerization behavior of styryl 9M, a common dye used in material sciences, is investigated using tandem ion mobility spectrometry (IMS) coupled with laser spectroscopy. Styryl 9M has two alkene linkages, potentially allowing for four geometric i ...

AMER CHEMICAL SOC2021

In-core dosimetry for the validation of neutron spectra in the CROCUS reactor

Andreas Pautz, Vincent Pierre Lamirand, Pavel Frajtag, Axel Guy Marie Laureau, Yifeng Jiang

The present article describes the preliminary validation study of simulated in-core and reflector n eutron spectra in preparation of oncoming experimental programs in the zero-power reactor CROCUS at EPFL. For this purpose, a set of activation foils were i ...

E D P SCIENCES2020

Low‐Temperature Intramolecular [4+2] Cycloaddition of Allenes with Arenes for the Synthesis of Diene Ligands

Rosario Scopelliti, Jérôme Waser, Farzaneh Fadaei Tirani, Matthew Wodrich, Durga Prasada Rao Hari, Guillaume Dominique Pisella, Artem Tsymbal

The intramolecular [4+2] cycloaddition between arenes and allenes first reported by Himbert gives rapid access to rigid polycyclic scaffolds. Herein, we report a one‐pot oxyalkynylation/cycloaddition reaction proceeding under mild conditions (23–90 °C) and ...

Wiley-VCH Verlag GmbH2020

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

Selective Catalytic Reduction of NO with NH3 on Cu-SSZ-13: Deciphering the Low and High-temperature Rate-limiting Steps by Transient XAS Experiments

Oliver Kröcher, Davide Ferri, Adrian Marberger, Patrick Simon Steiger, Rob Jeremiah G. Nuguid

Cu-exchanged small-pore SSZ-13 catalysts have found wide use for the selective catalytic reduction (SCR) of nitrogen oxides from automotive exhaust gases. The transient working environment of the Cu-SSZ-13 catalyst during NH3-SCR requires studying the rate ...

Wiley-VCH Verlag2020

Toward catchment hydro-biogeochemical theories

Andrea Rinaldo, Paolo Benettin, Ilja van Meerveld, Li Li

Headwater catchments are the fundamental units that connect the land to the ocean. Hydrological flow and biogeochemical processes are intricately coupled, yet their respective sciences have progressed without much integration. Reaction kinetic theories tha ...

WILEY2020

Non-equilibrium kinetics and trajectory thermodynamics of synthetic molecular pumps

Cristian Pezzato

A major goal in the design of synthetic molecular machines is the creation of pumps that can use the input of energy to transport material from a reservoir at low chemical potential to a different reservoir at higher chemical potential, thereby forming and ...

ROYAL SOC CHEMISTRY2020

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be ...

2019