Publications
Tracking excited state decay mechanisms of pyrimidine nucleosides in real time. Rocío Borrego-Varillas, Artur Nenov, Piotr Kabaciński, Irene Conti, Lucia Ganzer, Aurelio Oriana, Ines Delfino, Oliver Weingart, Cristian Manzoni, Ivan Rivalta, Marco Garavelli and Giulio Cerullo. Nat. Chem., 12, 7285 (2021) DOI: 10.1002/cptc.201800185
Capture and separation of SO2 traces in metal–organic frameworks via pre-synthetic pore environment tailoring by methyl groups. Shanghua Xing, Jun Liang, Philipp Brandt, Felix Schäfer, Alexander Nuhnen, Tobias Heinen, Istvan Boldog, Jens Möllmer, Marcus Lange, Oliver Weingart and Christoph Janiak. Angew. Chemie Int. Ed., 60, 17998-18005 (2021), DOI: 10.1002/anie.202105229, Angew. Chem., 133, 18145-18153 (2021) DOI: 10.1002/ange.202105229
The photophysics of dibenzo[a,j]phenazine. Kristoffer A. Thom, Tom Förster, Oliver Weingart, Shimpei Goto, Youhei Takeda, Satoshi Minakata and Peter Gilch. The photophysics of dibenzo[a,j]phenazine. Chem. Photo Chem., 5, 335 (2021), DOI: 10.1002/cptc.202000250
Zirconium and Aluminum MOFs for Low-Pressure SO2 Adsorption and Potential Separation: Elucidating the Effect of Small Pores and NH2 Groups. Philipp Brandt, Shang-Hua Xing, Jun Liang, Gülin Kurt, Alexander Nuhnen, Oliver Weingart and Christoph Janiak. CS Appl. Mater. Interfaces, 13, 29137–29149 (2021), DOI: 10.1021/acsami.1c06003
Encapsulation of phosphorescent Pt(II) complexes in Zn-based metal-organic frameworks towards oxygen-sensing porous materials. Tim-Oliver Knedel, Stefan Buss, Ivan Maisuls, Constantin Daniliuc, Carsten Schlüsener, Philipp Brandt, Oliver Weingart, Annette Vollrath, Christoph Janiak and Cristian Strassert. Inorg. Chem., 59, 7252-7264 (2020), DOI: 10.1021/acs.inorgchem.0c00678
Solid-State Landscape of 4,4’-Azobis(3,5-dimethyl-1H-pyrazole) With the Isolation of Conformer-dependent. Polymorphs. Simon Millan, Jamal Nasir, Beatriz Gil-Hernández, Tim-Oliver Knedel, Bastian Moll, Ishtvan Boldog, Oliver Weingart, Jörn Schmedt auf der Günne, Christoph Janiak. Cryst. Growth Des., 20, 2721–2733 (2020), DOI: 10.1021/acs.cgd.0c00118
Coordinatively Unsaturated Metal Sites (Open Metal Sites) in Metal-Organic Frameworks: Design and Applications. Ülkü Kökçam-Demir, Anna Goldman, Oliver Weingart, Maniya Gharib, Leili Esrafili, Christoph Janiak and Ali Morsali. Chem. Soc. Rev., 49, 2751-2798 (2020), DOI: 10.1039/c9cs00609e
Fluorinated azobenzenes as supramolecular halogen-bonding building blocks. Esther Nieland, Oliver Weingart and Bernd M. Schmidt. Beilstein J. Org. Chem., 15, 2013–2019 (2019), DOI: 10.3762/bjoc.15.197
Metal-organic frameworks with potential application for SO2-Separation and flue gas desulfurization. Philipp Brandt, Alexander Nuhnen, Marcus Lange, Jens Möllmer, Oliver Weingart and Christoph Janiak. ACS Appl. Mater. Interfaces, 11, 17350–17358 (2019), DOI: 10.1021/acsami.9b00029
Impact of Fluorination on the Photophysics of the Flavin Chromophore: A Quantum Chemical Perspective. Mario Bracker, Fabian Dinkelbach, Oliver Weingart and Martin Kleinschmidt. Phys. Chem. Chem. Phys., 21, 9912-9923 (2019), DOI: 10.1039/C9CP00805E
On the large apparent Stokes shift of phthalimides. Anna Reiffers, Christian Torres Ziegenbein, Luiz Schubert , Janina Diekmann, Kristoffer Thom, Ralf Kühnemuth, Sabrina Molitor, Axel Griesbeck, Oliver Weingart and Peter Gilch. Phys. Chem. Chem. Phys., 21, 4839-4853 (2019), DOI: 10.1039/C8CP07795A
QM/MM photodynamics of Retinal in the Channelrhodopsin Chimera C1C2 with OM3-MRCI. Irina Dokukina, Artur Nenov, Marco Garavelli, Christel M. Marian and Oliver Weingart. Chem. Photo Chem., 3, 107-116 (2018), DOI: 10.1002/cptc.201800185
Relationship Between Excited State Lifetime and Isomerization Quantum Yield in Animal Rhodopsins: Beyond the One-Dimensional Landau-Zener Model. Mohsen El-Tahawy, Artur Nenov, Oliver Weingart, Massimo Olivucci and Garavelli, Marco. J. Phys. Chem. Lett., 9, 3315-3322, (2018), DOI: 10.1021/acs.jpclett.8b01062
COBRAMM 2.0 – A Software Interface for Tailoring Molecular Electronic Structure Calculations and Running Nano-Scale (QM/MM) Simulations. Oliver Weingart, Artur Nenov, Piero Altoè, Ivan Rivalta, Javier Segarra-Martí, Irina Dokukina and Marco Garavelli. J. Mol. Model., 24, 271 (2018), DOI: 10.1007/s00894-018-3769-6
Solvent mediated catalysis and proton-shuttling in the formation of 3-methylphthalide from a ketene intermediate. Oliver Weingart, Bianca Reschke and Christel M. Marian. Chem. Phys., 515, 750-756 (2018), DOI: 10.1016/j.chemphys.2018.05.016
The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone. Elena Zvereva, Javier Segarra-Martí, Marco Marazzi, Johanna Brazard, Artur Nenov, Oliver Weingart, Jérémie Léonard, Marco Garavelli, Ivan Rivalta, Elise Dumont, Xavier Assfeld, Stefan Haacken and Antonio Monari. Photochem. Photobiol. Sci., 17, 323-331 (2018), DOI: 10.1039/C7PP00439G
Dual photochemical reaction pathway in flavin-based photoreceptor LOV domain: A combined quantum-mechanics/molecular-mechanics investigation. Setsuko Nakagawa, Oliver Weingart and Christel M. Marian, J. Phys. Chem. B, 121, 9583-9596 (2017), DOI: 10.1021/acs.jpcb.7b09207
New perspectives on an old issue: A comparative MS-CASPT2 and OM2-MRCI study of polyenes and protonated Schiff bases. Irina Dokukina, Christel M. Marian, Oliver Weingart, Photochem. Photobiol., 93, 1345-1355 (2017), DOI: 10.1111/php.12833
Combined Quantum and Molecular Mechanics (QM/MM) Approaches to Simulate Ultrafast Photodynamics in Biological Systems, Oliver Weingart, Curr. Org. Chem., 21, 586-601 (2017), DOI: 10.2174/1385272821666161108150421
Femtosecond Spectroscopy of Calcium Dipicolinate - A Major Component of Bacterial Spores. Ramona Mundt, Christian Torres Ziegenbein, Sascha Fröbel, Oliver Weingart and Peter Gilch., J. Phys. Chem. B, 120 (35), 9376-9386 (2016), DOI: 10.1021/acs.jpcb.6b06230
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata and Roland Lindh, J. Comput. Chem., 37, 506–541 (2016), DOI: 10.1002/jcc.24221
Spectral properties and isomerisation path of retinal in C1C2 channelrhodopsin. Irina Dokukina, Oliver Weingart, Phys. Chem. Chem. Phys., 17, 25142-25150 (2015), DOI: 10.1039/C5CP02650D
Product formation in rhodopsin by fast hydrogen motions. Weingart, O., Altoè, P., Stenta, M., Bottoni, A., Orlandi, G., & Garavelli, M., Phys. Chem. Chem. Phys., 13, 3645-3648 (2011), DOI: 10.1039/C0CP02496A
Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics. Oliver Weingart, Zhenggang Lan, Axel Koslowski and Walter Thiel, J. Phys. Chem. Lett., 2, 1506-1509 (2011), DOI: 10.1021/jz200474g
Conical intersection dynamics of the primary photoisomerization event in vision. Dario Polli, Piero Altoè, Oliver Weingart, Katelyn M. Spillane, Cristian Manzoni, Daniele Brida, Gaia Tomasello, Giorgio Orlandi, Philipp Kukura, Richard A. Mathies, Marco Garavelli and Giulio Cerullo, et al., Nature, 467, 440-443 (2010), DOI: 10.1038/nature09346
The role of HOOP-modes in the ultrafast photo-isomerization of retinal models, Oliver Weingart, Chem. Phys., 349, 348-355 (2008), DOI: 10.1016/j.chemphys.2008.02.020
Protein assistance in the photoisomerization of rhodopsin and 9-cis-rhodopsin-insights from experiment and theory. Sivakumar Sekharan, Minoru Sugihara, Oliver Weingart, Tetsuji Okada and Volker Buss, J. Am. Chem. Soc., 129, 1052-1054 (2007), DOI: 10.1021/ja066970p
The twisted C11=C12 bond of the rhodopsin chromophore - A photochemical hot spot. Oliver Weingart, J. Am. Chem. Soc., 129, 10618 (2007), DOI: 10.1021/ja071793t
Probing the photochemical funnel of a retinal chromophore model via zero-point energy sampling semiclassical dynamics,. Oliver Weingart, Annapaola Migani, Massimo Olivucci, Michael A. Robb, Volker Buss and Patricia Hunt, J. Phys. Chem A, 108, 4685-4693 (2004), DOI: 10.1021/jp049140b
Fast photoisomerization of a rhodopsin model - An ab initio molecular dynamics study. Volker Buss, Oliver Weingart, Minoru Sugihara, Angew. Chem. Int. Ed., 39, 2784-2786 (2000), DOI: 10.1002/1521-3773(20000804)39:15<2784::AID-ANIE2784>3.0.CO;2-O