Institut für Theoretische Chemie und Computerchemie

Photo of Oliver  Weingart

Akademischer Rat a. Z.

PD Dr. Oliver Weingart

Universitätsstr. 1
Gebäude: 26.32
Etage/Raum: 03.36
Tel.: +49 211 81-11439
Fax: +49 211 81-13466

Areas of interest:

  • Photodynamics in heterogeneous environments
  • Ultrafast photoswitching processes
  • Excited states of organic dyes
  • High performance computing

Methods:

Selected Publications:

Irina Dokukina, Artur Nenov, Marco Garavelli, Christel M. Marian and Oliver Weingart.
QM/MM photodynamics of Retinal in the Channelrhodopsin Chimera C1C2 with OM3-MRCI. Chem. Photo Chem. submitted (2018)

Mohsen El-Tahawy, Artur Nenov, Oliver Weingart, Massimo Olivucci and Garavelli, Marco. Relationship Between Excited State Lifetime and Isomerization Quantum Yield in Animal Rhodopsins: Beyond the One-Dimensional Landau-Zener Model. J. Phys. Chem. Lett., 9, 3315-3322, (2018), DOI: 10.1021/acs.jpclett.8b01062

Oliver Weingart, Bianca Reschke und Christel M. Marian. Solvent mediated catalysis and proton-shuttling in the formation of 3-methylphthalide from a ketene intermediate. Chem. Phys., online (2018), DOI: 10.1016/j.chemphys.2018.05.016

Oliver Weingart, Artur Nenov, Piero Altoè, Ivan Rivalta, Javier Segarra-Martí, Irina Dokukina and Marco Garavelli. COBRAMM 2.0 – A Software Interface for Tailoring Molecular Electronic Structure Calculations and Running Nano-Scale (QM/MM) Simulations. J. Mol. Model. 24, 271 (2018), DOI: 10.1007/s00894-018-3769-6

O. Weingart, B. Reschke and C. M. Marian. Solvent mediated catalysis and proton-shuttling in the formation of 3-methylphthalide from a ketene intermediate. Chem. Phys., submitted (2018)

E. Zvereva, J. Segarra-Marti,  M. Marazzi, J. Brazard, A.Nenov, O. Weingart, J. Léonard, M. Garavelli, I. Rivalta,  E. Dumont,  X. Assfeld,  S. Haacke  and  A. Monari. The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone. Photochem. Photobiol. Sci., 17, 323-331 (2018), DOI: 10.1039/C7PP00439G  

Nakagawa, S., Weingart, O. and Marian, C.M.,  Dual photochemical reaction pathway in flavin-based photoreceptor LOV domain: A combined quantum-mechanics/molecular-mechanics investigation. J. Phys. Chem. B, 121, 9583-9596 (2017).   DOI: 10.1021/acs.jpcb.7b09207

Dokukina, I., Marian, C., Weingart, O., New perspectives on an old issue: A comparative MS-CASPT2 and OM2-MRCI study of polyenes and protonated Schiff bases. Photochem. Photobiol., 93, 1345-1355 (2017), DOI: 10.1111/php.12833

Oliver Weingart, Combined Quantum and Molecular Mechanics (QM/MM) Approaches to Simulate Ultrafast Photodynamics in Biological Systems. Curr. Org. Chem., 21, 586-601 (2017)

Ramona Mundt, Christian Torres Ziegenbein, Sascha Fröbel, Oliver Weingart, and Peter Gilch., Femtosecond Spectroscopy of Calcium Dipicolinate - A Major Component of Bacterial Spores. J. Phys. Chem. B, 120 (35), 9376-9386 (2016)

Dokukina, I., Weingart, O., Spectral properties and isomerisation path of retinal in C1C2 channelrhodopsin. Phys. Chem. Chem. Phys., 17, 25142-25150 (2015)

F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. Fdez. Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. Li Manni, H. Lischka, D. Ma, P. Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, R. Lindh., Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. J. Comput. Chem. 37, 506–541 (2016)

Weingart, O., Altoè, P., Stenta, M., Bottoni, A., Orlandi, G., & Garavelli, M., Product formation in rhodopsin by fast hydrogen motions. Phys. Chem. Chem. Phys., 13, 3645-3648 (2011)

Weingart, O., Lan, Z., Koslowski, A. and Thiel, W., Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics. J. Phys. Chem. Lett. 2, 1506--1509 (2011)

Polli, D., Altoè, P., Weingart, O., Spillane, K. M., Manzoni, C., Brida, D., Tomasello, G., et al., Conical intersection dynamics of the primary photoisomerization event in vision. Nature, 467, 440-443 (2010)

Weingart O., The role of HOOP-modes in the ultrafast photo-isomerization of retinal models, Chem. Phys. 349, 348-355 (2008)

Sekharan S., Sugihara M., Weingart O., Okada T., Buss, Protein assistance in the photoisomerization of rhodopsin and 9-cis-rhodopsin-insights from experiment and theory, V., J. Am. Chem. Soc. 129 1052-1054 (2007)

Weingart O., The twisted C11=C12 bond of the rhodopsin chromophore - A photochemical hot spot, J. Am. Chem. Soc. 129 10618 (2007)

Weingart O., Migani A., Olivucci M., Robb M.A., Buss V., Hunt P. J., Probing the photochemical funnel of a retinal chromophore model via zero-point energy sampling semiclassical dynamics, Phys. Chem A 108, 4685-4693 (2004)

Buss V., Weingart O., Sugihara M., Fast photoisomerization of a rhodopsin model - An ab initio molecular dynamics study, Angew. Chem. Int. Ed. 39, 2784-2786 (2000)

Verantwortlich für den Inhalt: E-Mail sendenUniv.-Prof. Dr. Christel Marian