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11 results in Authors: Tim Stauch

Theoretical and Computational Chemistry

Working Paper

Modeling Molecules Under Pressure with Gaussian Potentials

Maximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, Martin Head-Gordon, Tim Stauch

Version 1 posted 23 November 2020

611

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Theoretical and Computational Chemistry

Working Paper

A Two-Step Baro-Mechanical Cycle for Repeated Activation and Deactivation of Mechanophores

Sourabh Kumar, Felix Zeller, Tim Stauch

Version 1 posted 12 August 2021

240

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Physical Chemistry

Working Paper

Charge-Transfer Promoted Fixation of Glyphosate on TiO2 - a Multiscale Approach

Filippo Balzaretti, Maria von Einem, Luca Gerhards, Wilke Dononelli, Tim Stauch, Thorsten Klüner, Susan Köppen

Version 1 posted 23 April 2021

558

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Theoretical and Computational Chemistry

Working Paper

A Mechanochemical Model for the Simulation of Molecules and Molecular Crystals Under Hydrostatic Pressure

Tim Stauch

Version 1 posted 11 August 2020

351

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Theoretical and Computational Chemistry

Working Paper

The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks

Maximilian Scheurer, Andreas Dreuw, Martin Head-Gordon, Tim Stauch

Version 1 posted 20 April 2020

529

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Theoretical and Computational Chemistry

Working Paper

Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure

Sourabh Kumar, Tim Stauch

Version 1 posted 26 July 2021

278

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Theoretical and Computational Chemistry

Working Paper

The Activation Efficiency of Mechanophores Can Be Modulated by Adjacent Polymer Composition

Sourabh Kumar, Tim Stauch

Version 1 posted 06 November 2020

432

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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

Tim Stauch, Romit Chakraborty, Martin Head-Gordon

Version 1 posted 29 August 2019

501

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Organic Chemistry

Working Paper

Substitution Effect on 2-(Oxazolinyl)-phenols: Emission Color-Tunable, Minimalistic Excited-State Intramolecular Proton Transfer (ESIPT)-based Luminophores

Dominik Göbel, Pascal Rusch, Daniel Duvinage, Tim Stauch, Nadja C. Bigall, Boris Nachtsheim

Version 1 posted 25 March 2021

348

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Organic Chemistry

Working Paper

Nitrile-Substituted 2-(Oxazolinyl)-Phenols: Minimalistic Excited-State Intramolecular Proton Transfer (ESIPT)-Based Fluorophores

Dominik Göbel, Daniel Duvinage, Tim Stauch, Boris Nachtsheim

Version 1 posted 03 February 2020

524

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11 results in Tim Stauch in Authors: Tim Stauch

Modeling Molecules Under Pressure with Gaussian Potentials

A Two-Step Baro-Mechanical Cycle for Repeated Activation and Deactivation of Mechanophores

Charge-Transfer Promoted Fixation of Glyphosate on TiO2 - a Multiscale Approach

A Mechanochemical Model for the Simulation of Molecules and Molecular Crystals Under Hydrostatic Pressure

The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks

Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure

The Activation Efficiency of Mechanophores Can Be Modulated by Adjacent Polymer Composition

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

Substitution Effect on 2-(Oxazolinyl)-phenols: Emission Color-Tunable, Minimalistic Excited-State Intramolecular Proton Transfer (ESIPT)-based Luminophores

Nitrile-Substituted 2-(Oxazolinyl)-Phenols: Minimalistic Excited-State Intramolecular Proton Transfer (ESIPT)-Based Fluorophores

11 results in Authors: Tim Stauch