Dr. Mario Wolter

Dr. Mario Wolter

Room 205

(+49 531 391) 5332

m.wolter(at)tu-braunschweig.de

Profile

Address

Gaußstraße 17
38106 Braunschweig
Germany

Curriculum Vitae

since 10/2014: Wissenschaftlicher Mitarbeiter in der Arbeitsgruppe Prof. Dr. Christoph Jacob, TU Braunschweig
08/2013 – 09/2014: Postdoktorand in der Arbeitsgruppe Prof. Dr. Marcus Elstner, Karlsruhe Institute of Technology
07/2013: Doktor
Titel der Doktorarbeit: Charge Transfer in DNA - Insights from Simulations
09/2010 – 07/2013: Ph.D. student in the Elstner group, Karlsruhe Institute of Technology
09/2009 – 09/2010: Master of Science, Chemistry, TU Braunschweig
10/2005 – 09/2009: Bachelor of Science, Chemistry, TU Braunschweig

Miscellaneous

since 2015: Member of the Institute's Board

Awards:

2020: "LehrLeo-Award 2020" for the Computational Chemistry Research Lab

Publications

17: Benchmarking of Vibrational Exciton Models Against Quantum-Chemical Localized-Mode Calculations

Anna M. van Bodegraven, Kevin Focke, Mario Wolter, Christoph R. Jacob

Preprint Version

16: Biocatalytic Ether Lipid Synthesis by an Archaeal Glycerolprenylase

Felix Kaspar, Lea Eilert, Sophie Staar, Sangwar Wadtey Oung, Mario Wolter, Charity S. G. Ganskow, Sebastian Kemper, Philipp Klahn, Christoph R. Jacob, Wulf Blankenfeldt, Anett Schallmey

Angew. Chem. Int. Ed 63 (2024), e202412597

Online Version Preprint Version

Biocatalytic Ether Lipid Synthesis by an Archaeal Glycerolprenylase

15: Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages

Kevin Focke, Matteo De Santis, Mario Wolter, Jessica A. Martinez B, Valérie Vallet, André Severo Pereira Gomes, Małgorzata Olejniczak, Christoph R. Jacob

J. Chem. Phys. 160 (2024), 162503

Online Version Preprint Version

14: Structural Dependence of Extended Amide~III Vibrations in Two-Dimensional Infrared Spectra

Julia Brüggemann, Maria Chekmeneva, Mario Wolter, Christoph R. Jacob

J. Phys. Chem. Lett. 14 (2023), 9257–9264

Online Version Preprint Version

13: A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions

Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

J. Comput. Chem. 44 (2023), 1634-1644

Online Version Preprint Version

12: Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion

Stefanie Schürmann, Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

Phys. Chem. Chem. Phys. 25 (2023), 736-748

Online Version Preprint Version

11: Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VC

Julia Brüggemann, Mario Wolter, Christoph R. Jacob

J. Chem. Phys. 157 (2022), 244107

Online Version Preprint Version

10: Systematic partitioning of proteins for quantum-chemical fragmentation methods using graph algorithms

Mario Wolter, Moritz von Looz, Henning Meyerhenke, Christoph R. Jacob

J. Chem. Theory Comput. 17 (2021), 1355–1367

Online Version Preprint Version

9: A new ultrafast energy funneling material harvests three times more diffusive solar energy for GaInP photovoltaics

Marcel M. Willich, Lucas Wegener, Johannes Vornweg, Manuel Hohgardt, Julia Nowak, Mario Wolter, Christoph R. Jacob, and Peter Jomo Walla

PNAS 52 (2020), 32929–32938

Online Version PDF

8: Forschen will gelernt sein

Felix Brandt, Mario Wolter, Christoph R. Jacob

Nachr. Chem. 68 (2020), 24–26

Online Version

7: Position 123 of halohydrin dehalogenase HheG plays an important role in stability, activity, and enantioselectivity

Jennifer Solarczek, Thomas Klünemann, Felix Brandt, Patrick Schrepfer, Mario Wolter, Christoph R. Jacob, Wulf Blankenfeldt, Anett Schallmey

Sci. Rep. 9, 5106 (2019)

Online Version PDF

6: Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details

Mario Wolter, Marcus Elstner, Ulrich Kleinekathöfer, Tomáš Kubař^*

J. Phys. Chem. B 121 (2017), 529–549

Online Version

5: Better partitions of protein graphs for subsystem density-functional theory

Moritz von Looz, Mario Wolter, Christoph R. Jacob, Henning Meyerhenke

Proc. 15th Intl. Symposium on Experimental Algorithms (2016), 369–384

Online Version PDF

4: Charge Transport in DNA – Insights from Simulations

Mario Wolter

KIT Scientific Publishing
Karlsruhe, 2013

Online Version

3: Charge transport in desolvated DNA

Mario Wolter, Marcus Elstner, and Tomáš Kubař

J. Chem. Phys. 139 (2013), 125102

Online Version

2: Response of the electric conductivity of double-stranded DNA on moderate mechanical stretching stresses

Mario Wolter, P. Benjamin Woiczikowski, Marcus Elstner, Tomáš Kubař

Physical Review B 85 (2012), 075101

Online Version

1: On the Structure and Stretching of Microhydrated DNA

Mario Wolter, Marcus Elstner, Tomáš Kubař

J. Phys. Chem. A 115 (2011), 11238

Online Version

Dr. Mario Wolter

Address

Curriculum Vitae

Miscellaneous

Publications

17: Benchmarking of Vibrational Exciton Models Against Quantum-Chemical Localized-Mode Calculations

16: Biocatalytic Ether Lipid Synthesis by an Archaeal Glycerolprenylase

15: Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages

14: Structural Dependence of Extended Amide~III Vibrations in Two-Dimensional Infrared Spectra

13: A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions

12: Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion

11: Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VC

10: Systematic partitioning of proteins for quantum-chemical fragmentation methods using graph algorithms

9: A new ultrafast energy funneling material harvests three times more diffusive solar energy for GaInP photovoltaics

8: Forschen will gelernt sein

7: Position 123 of halohydrin dehalogenase HheG plays an important role in stability, activity, and enantioselectivity

6: Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details

5: Better partitions of protein graphs for subsystem density-functional theory

4: Charge Transport in DNA – Insights from Simulations

3: Charge transport in desolvated DNA

2: Response of the electric conductivity of double-stranded DNA on moderate mechanical stretching stresses

1: On the Structure and Stretching of Microhydrated DNA

Research

Institute

Service

Contact