Search

Theoretical and Computational Chemistry

Working Paper

Predicting Molecular Energies of Small Organic Molecules with Multifidelity Methods

Vivin Vinod, Dongyu Lyu, Marcel Ruth, Ulrich Kleinekathöfer, Peter R. Schreiner, Peter Zaspel

Version 1 posted 28 October 2024

140

Downloads

Inorganic Chemistry

Working Paper

Dynamic Interaction of Norfloxacin to Magnesium Monitored by Bacterial Outer Membrane Nanopores

Jiajun Wang, Jigneshkumar Dahyabhai Prajapati, Ulrich Kleinekathöfer, Mathias Winterhalter

Version 1 posted 19 May 2020

609

Downloads

Biological and Medicinal Chemistry

Working Paper

Large Peptide Permeation Through a Membrane Channel: Understanding Protamine Translocation Through CymA from Klebsiella Oxytoca

Sushil Pangeni, Jigneshkumar Dahyabhai Prajapati, Jayesh Arun Bafna, Nilam Mohamed, Werner M. Nau, Ulrich Kleinekathöfer, Mathias Winterhalter

Version 1 posted 28 December 2020

383

Downloads

Theoretical and Computational Chemistry

Working Paper

Electric Field Susceptibility of Chlorophyll c and its Effect on the Excitation Energy Ladder in the Major Light-Harvesting Complex of Diatoms

Sayan Maity, Vangelis Daskalakis, Ulrich Kleinekathöfer

Version 1 posted 06 June 2023

243

Downloads

Analytical Chemistry

Working Paper

Identification of single amino acid chiral and positional isomers using an electrostatically asymmetric nanopore

Jiajun Wang, Jigneshkumar Dahyabhai Prajapati, Fan Gao, Yi-Lun Ying, Ulrich Kleinekathöfer, Mathias Winterhalter, Yi-Tao Long

Version 1 posted 13 April 2022

469

Downloads

Theoretical and Computational Chemistry

Working Paper

Multiscale QM/MM Molecular Dynamics Simulations of the Trimeric Major Light-Harvesting Complex II

Sayan Maity, Vangelis Daskalakis, Marcus Elstner, Ulrich Kleinekathöfer

Version 1 posted 28 January 2021

617

Downloads

Physical Chemistry

Working Paper

Exciton Transfer Simulations in LH2 Accelerated by Machine-Learned Hamiltonians Reveal Transient Delocalization Mechanism

David Sebastian Hoffmann, Philipp Dohmen, Monja Sokolov, Ulrich Kleinekathöfer, Marcus Elstner

Version 1 posted 17 October 2024

218

Downloads

Refine Search

7 results in Ulrich Kleinekathöfer in Authors: Ulrich Kleinekathöfer

Predicting Molecular Energies of Small Organic Molecules with Multifidelity Methods

Dynamic Interaction of Norfloxacin to Magnesium Monitored by Bacterial Outer Membrane Nanopores

Large Peptide Permeation Through a Membrane Channel: Understanding Protamine Translocation Through CymA from Klebsiella Oxytoca

Electric Field Susceptibility of Chlorophyll c and its Effect on the Excitation Energy Ladder in the Major Light-Harvesting Complex of Diatoms

Identification of single amino acid chiral and positional isomers using an electrostatically asymmetric nanopore

Multiscale QM/MM Molecular Dynamics Simulations of the Trimeric Major Light-Harvesting Complex II

Exciton Transfer Simulations in LH2 Accelerated by Machine-Learned Hamiltonians Reveal Transient Delocalization Mechanism

7 results in Authors: Ulrich Kleinekathöfer