Publikationen
submitted
| 1. | Excitonic coupling of a TADF assistant dopant and a multi-resonance TADF emitter. |
2024
| 9. | Toward the improvement of vibronic spectra and non-radiative rate constants using the vertical Hessian method. Tobias Böhmer, Martin Kleinschmidt, and Christel M. Marian J. Chem. Phys., accepted (2024) |
| 8. | How to tune luminescent Cu(I) complexes with strong donor carbenes towards TADF? |
| 7. | Simulating the full spin manifold of triplet-pair states in a series of covalently linked TIPS-pentacenes. Timo Schulz and Christel M. Marian J. Comput. Chem., online (2024) DOI: 10.1002/jcc.27475 |
| 6. | Balancing TADF properties in π-bridged donor-acceptor systems by sterical constraints: The best of three worlds. Jeremy Kaminski, Tobias Böhmer and Christel M. Marian J. Phys. Chem. C, online (2024) DOI: 10.1021/acs.jpcc.4c03865 |
| 5. | Enhanced intersystem crossing, yet still fluorescence upon introduction of intermediate charge-transfer states in hemicaged [Zn(bpy)3]2+. Julia Kuhnt, Mousree Mitra, Sabyasachi Maity, Benjamin Hupp, Christel M. Marian and Andreas Steffen J. Phys. Chem. Lett., 15, 6409–6414 (2024) DOI: 10.1021/acs.jpclett.4c01118 |
| 4. | Multiexcitonic and optically bright states in subunits of pentacene crystals: A hybrid DFT/MRCI and molecular mechanics study. Timo Schulz, Simon Hédé, Oliver Weingart and Christel M. Marian J. Chem. Phys., 160, 144114 (2024) DOI: 10.1063/5.0203006 |
| 3. | A case-study on the photophysics of chalcogen-substituted zinc(II) phthalocyanines. Sergio D. Ezquerra Riega, Matías E. Gutierrez Suburu, Hernán B. Rodríguez, Beatriz Lantaño, Martin Kleinschmidt, Christel M. Marian and Cristian A. Strassert Chem. Eur. J., 30, e202304083 (2024) DOI: 10.1002/chem.202304083 |
| 2. | Synthesis, structural characterization and phosphorescence properties of trigonal Zn(II) carbene complexes. Stefan Koop, Ondřej Mrózek, Lars Janiak, Andrey Belyaev, Markus Putscher, Christel M. Marian and Andreas Steffen Inorg. Chem., 63, 891-901 (2024) DOI: 10.1021/acs.inorgchem.3c03915 |
| 1. | Structural control of highly efficient thermally activated delayed fluorescence in carbene zinc(II) dithiolates. Mousree Mitra, Ondřej Mrózek, Markus Putscher, Jasper Guhl, Benjamin Hupp, Andrey Belyaev, Christel M. Marian and Andreas Steffen Angew. Chemie Intl. Ed., 63, e202316300 (2024) DOI: 10.1002/anie.202316300 |
2023
| 12. | Electron affinities and lowest triplet and singlet state properties of para-oligophenylenes (n=3-5): Theory and experiment. Timo Schulz, Paul Konieczny, Dennis R. Dombrowski, Simon Metz, Christel M. Marian and Rainer Weinkauf Phys. Chem. Chem. Phys., 25, 29850-29866 (2023) DOI: 10.1039/D3CP03153E |
| 11. | Polarity tunable luminescence and intersystem crossing of a zinc(II) diimine dithiolate complex. Markus Putscher and Christel M. Marian J. Phys. Chem. A, 127, 8073–8082 (2023) DOI: 10.1021/acs.jpca.3c03410 |
| 10. | Luminescent copper(I)-complexes with an anionic NHC obtained via a coordination polymer as versatile precursor. Philipp Schmeinck, Dragana Sretenović, Jasper Guhl, Ralf Kühnemuth, Claus A. M. Seidel, Christel M. Marian, Markus Suta and Christian Ganter Eur. J. Inorg. Chem., 26, e202300416 (2023) DOI: 10.1002/ejic.202300416 |
| 9. | Conformational, host and vibrational effects giving rise to dynamic TADF behaviour in the through-space charge transfer, triptycene bridged acridine-triazine donor acceptor TADF molecule TpAT-tFFO. Hector Miranda-Salinas, Angela Rodriguez-Serrano, Jeremy Kaminski, Fabian Dinkelbach, Nakagawa Hiromichi, Yu Kusakabe, Hironori Kaji, Christel M. Marian and Andrew Monkman J. Phys. Chem C., 127, 8607-8617 (2023) DOI: 10.1021/acs.jpcc.2c07529 |
| 8. | Enhanced solid-state fluorescence of flavin derivatives by in-corporation in the metal-organic frameworks MIL-53(Al) and MOF-5. Dietrich Püschel, Simon Hédé, Ivan Maisuls, Simon-Patrick Höfert, Dennis Woschko, Ralf Kühnemuth, Suren Felekyan, Claus A. M. Seidel, Constantin Czekelius, Oliver Weingart, Cristian A. Strassert and Christoph Janiak Molecules, 28, 2877 (2023) DOI: 10.3390/molecules28062877 |
| 7. | Unexpected quasi-axial conformer in thermally activated delayed fluorescence DMAC-TRZ. Pushing green OLEDs to blue. Kleitos Stavrou, Larissa G. Franca, Tobias Böhmer, Luka M. Duben, Christel M. Marian and Andrew P. Monkman Adv. Funct. Mater., 2300910 (2023) DOI: 10.1002/adfm.202300910 |
| 6. | R2022: A DFT/MRCI ansatz with improved performance for double excitations. Dennis Dombrowski, Timo Schulz, Martin Kleinschmidt and Christel M. Marian J. Phys. Chem. A, 127, 2011-2025 (2023) DOI: 10.1021/acs.jpca.2c07951 |
| 5. | A thermally activated delayed fluorescence emitter investigated by time-resolved near-infrared spectroscopy. |
| 4. | An air- and moisture-stable zinc(II) carbene dithiolate dimer showing fast thermally activated delayed fluorescence and Dexter energy transfer catalysis. Ondřej Mrózek, Mousree Mitra, Benjamin Hupp, Andrey Belyaev, Nora Lüdtke, Dorothee Wagner, Cui Wang, Oliver S. Wenger, Christel M. Marian and Andreas Steffen Chem. Eur. J., 29, e202203980 (2023) DOI: 10.1002/chem.202203980 |
| 3. | Highly luminescent blue emitter with balanced hybridized-locally and charge-transfer excited-states emission. Julia Wiefermann, Jeremy M. Kaminski, Elisabeth Pankert, Dirk Hertel, Klaus Meerholz, Christel M. Marian and Thomas J. J. Müller ChemPhotoChem., 7, e202200265 (2023) DOI: 10.1002/cptc.202200265 |
| 2. | Femtosecond spectroscopy and quantum chemistry of a linearly coordinated copper(I) carbene complex. Oliver Nolden, Jennifer Kremper, Wiebke Haselbach, Mahbobeh Morshedi, Jasper Guhl, Philipp Schmeinck, Christel M. Marian, Christian Ganter and Peter Gilch. ChemPhotoChem, 7, e202200231 (2023) DOI: 10.1002/cptc.202200231 |
| 1. | Revisiting ligand-to-ligand charge transfer phosphorescence emission from zinc(II) diimine bis-thiolate complexes: It's actually thermally activated delayed fluorescence. Nora Lüdtke, Julia Kuhnt, Tabea Heil, Andreas Steffen and Christel M. Marian. ChemPhotoChem, 7, e202200142 (2023) DOI: 10.1002/cptc.202200142 |
2022
| 10. | Finding design principles of OLED emitters through theoretical investigations of Zn(II) carbene complexes. |
| 9. | Intersystem crossing and intramolecular triplet excitation energy transfer in spiro[9,10-dihydro-9-oxoanthracene-10,2´- 5´,6´-benzindan] investigated by DFT/MRCI methods. Simon Metz, Tobias Böhmer, Ben Raunitschke and Christel M. Marian Can. J. Chem., 101, 633-640 (2023) DOI: 10.1139/cjc-2022-0259 |
| 8. | Synthesis, structural characterization, conformational and topological classification of different salts in the 2,2-dimethylpropane-1,3-diamine/HCl/H2O-System. |
| 7. | Ultra-long lived luminescent triplet excited states in cyclic (alkyl)(amino)carbene complexes of Zn(II) halides. Ondřej Mrózek, Markus Gernert, Andrey Belyaev, Mousree Mitra, Lars Janiak, Christel M. Marian and Andreas Steffen Chem. Eur. J., 28, e202201114 (2022) DOI: 10.1002/chem.202201114 |
| 6. | Modulation of intersystem crossing by chemical composition and solvent effects: Benzophenone, anthrone and fluorenone. |
| 5. | Aggregation-induced dual phosphorescence from (o-bromophenyl)-bis(2,6-dimethylphenyl)borane at room temperature. Zhu Wu, Fabian Dinkelbach, Florian Kerner, Alexandra Friedrich, Lei Ji, Vladimir Stepanenko, Frank Würthner, Christel M. Marian and Todd B. Marder Chem. Eur. J., 28, e202200525 (2022) DOI: 10.1002/chem.202200525 |
| 4. | Computer-aided design of fluorinated flavin derivatives by modulation of intersystem crossing and fluorescence. Mario Bracker, Mira K. Kubitz, Constantin Czekelius, Christel M. Marian and Martin Kleinschmidt ChemPhotoChem, 6, e202200040 (2022) DOI: 10.1002/cptc.202200040 |
| 3. | Supramolecular networks by imine halogen bonding. Esther Nieland, Daniel Komisarek, Stephan Hohloch, Klaus Wurst, Vera Vasylyeva, Oliver Weingart and Bernd M. Schmidt Chem. Commun., 58, 5233-5236 (2022) DOI: org/10.1039/D2CC00799A |
| 2. | Vibronic effects accelerate the intersystem crossing processes of the through-space charge transfer states in the triptycene bridged acridine–triazine donor–acceptor molecule TpAT-tFFO. Jeremy Kaminski, Angela Rodriguez-Serrano, Fabian Dinkelbach, Hector Miranda-Salinas, Andrew P. Monkman and Christel M. Marian Chem. Sci., 13, 7057-7066 (2022) DOI: 10.1039/D1SC07101G |
| 1. | Structural and energetic aspects of entacapone-theophylline-water cocrystal. |
2021
| 11. | Tracking excited state decay mechanisms of pyrimidine nucleosides in real time. |
| 10. | Linear carbene pyridine copper complexes with sterically demanding N,N'-bis(trityl)imidazolylidene: Syntheses, molecular structures and photophysical properties. |
| 9. | Large inverted singlet–triplet energy gaps are not always favorable for triplet harvesting: Vibronic coupling drives the (reverse) intersystem crossing in heptazine derivatives. |
| 8. | Lowest triplet and singlet states in N-methyl-acridone and N,N´-dimethyl-quinacridone: Theory and experiment. Jan Meissner, Bernd Kosper, Christel M. Marian, Rainer Weinkauf J. Phys. Chem. A, 125, 8777–8790 (2021) DOI: 10.1021/acs.jpca.1c05098 |
| 7. | Capture and separation of SO2 traces in metal–organic frameworks via pre-synthetic pore environment tailoring by methyl groups. |
| 6. | The photophysics of dibenzo[a,j]phenazine. |
| 5. | Zirconium and Aluminum MOFs for Low-Pressure SO2 Adsorption and Potential Separation: Elucidating the Effect of Small Pores and NH2 Groups. |
| 4. | Internal conversion of singlet and triplet states employing numerical DFT/MRCI derivative couplings: Implementation, tests, and application to xanthone. |
| 3. | Acridones: Strongly emissive HIGHrISC fluorophores. Kristoffer Thom, Felix Wieser, Kevin Diestelhorst, Anna Reiffers, Constantin Czekelius, Martin Kleinschmidt, Mario Bracker, Christel M. Marian and Peter Gilch J. Phys. Chem. Lett. , 12, 5703–5709 (2021) DOI: 10.1021/acs.jpclett.1c01381 |
| 2. | Understanding and controlling intersystem crossing in molecules. Christel M. Marian Annu. Rev. Phys. Chem., 72, 617-640 (2021) DOI: 10.1146/annurevphyschem-061020-053433 |
| 1. | Intersystem crossing processes in the 2CzPN emitter: A DFT/MRCI study including vibrational spin–orbit interactions. |
2020
| 9. | Understanding the luminescence properties of Cu(I) complexes: A quantum chemical perusal. |
| 8. | Persistent room temperature phosphorescence from Triarylboranes: A combined experimental and theoretical study. Zhu Wu, Jörn Nitsch, Julia Schuster, Alexandra Friedrich, Katharina Edkins, Marcel Loebnitz, Fabian Dinkelbach, Vladimir Stepanenko, Frank Würthner, Christel M. Marian, Lei Ji and Todd B. Marder Angew. Chemie Int. Ed., 59, 17137-17144 (2020) DOI: 10.1002/anie.202007610 DOI: 10.1002/ange.202007610 |
| 7. | Encapsulation of phosphorescent Pt(II) complexes in Zn-based metal-organic frameworks towards oxygen-sensing porous materials. |
6. | Cyclic (amino)(aryl)carbenes (CAArCs) enter the field of chromophore ligands: Expanded π system leads to unusually deep red emitting CuI compounds. |
5. | Visible light-induced homolytic cleavage of perfluoroalkyl iodides mediated by phosphines. |
4. | Coordinatively unsaturated metal sites (open metal sites) in metal-organic frameworks: design and applications. |
3. | Solid-state landscape of 4,4’-Azobis(3,5-dimethyl-1H-pyrazole) with the isolation of conformer-dependent polymorphs. |
2. | Theoretical spectroscopy in the early days of digital computing - an homage to Sigrid D. Peyerimhoff |
1. | On the photophysical properties of IrIII, PtII and PdII (phenylpyrazole) (phenyldipyrrin) complexes. |
2019
| 14. | Fluorinated azobenzenes as supramolecular halogen-bonding building blocks. |
13. | The simulation of X-ray absorption spectra from ground and excited electronic states using core-valence separated DFT/MRCI. |
12. | DFT/MRCI-R2018 study of the photophysics of the zinc(II) tripyrrindione radical: non-Kasha emission? |
11. | Electroabsorption spectroscopy as a tool for probing charge-transfer and state mixing in thermally-activated delayed fluorescence emitters. |
10. | Vibronic and spin–orbit coupling effects in the absorption spectra of pyrazine: A quantum chemical approach. |
9. | On the large apparent stokes shift of phthalimides. |
8. | Metal-organic frameworks with potential application for SO2-Separation and flue gas desulfurization. |
7. | Structure-emission property relationships in cyclometalated Pt(II) β-diketonate complexes. |
6. | Impact of fluorination on the photophysics of the flavin chromophore: a quantum chemical perspective. |
5. | Cu-F interactions between cationic linear N‑heterocyclic carbene copper(I) pyridine complexes and their counterions greatly enhance blue luminescence efficiency. |
4. | Computer-aided design of luminescent linear N‑heterocyclic carbene copper(I) pyridine complexes. |
3. | The UVA response of enolic dibenzoylmethane: Beyond the static approach. |
2. | QM/MM photodynamics of retinal in the channelrhodopsin chimera C1C2 with OM3-MRCI. |
1. | The DFT/MRCI method. |
2018
9. | On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function. |
8. | Electron-Rich Dipyrrolonaphthyridinediones: Synthesis and Optical Properties. |
7. | COBRAMM 2.0 – A software interface for tailoring molecular electronic structure calculations and running nano-scale (QM/MM) simulations. |
6. | Exciton energy transfer in organic light emitting diodes with thermally activated delayed fluorescence dopants. |
5. | Relationship between excited state lifetime and isomerization quantum yield in animal rhodopsins: Beyond the one-dimensional Landau-Zener model. |
4. | Solvent mediated catalysis and proton-shuttling in the formation of 3-methylphthalide from a ketene intermediate. |
3. | The spin-vibronic mechanism for intersystem crossing. |
2. | The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone. |
1. | Intersystem crossing processes in TADF emitters. |
2017
25. | DFT/MRCI Hamiltonian for odd and even numbers of electrons. |
24. | Rotationally assisted spin-state inversion in carbene-metal-amides is an artifact. |
23.. | Learning from simulations. |
22. | Extending the nonbonded cationic dummy model to account for ion-induced dipole interactions. |
21. | Dual photochemical reaction pathway in flavin-based photoreceptor LOV domain: A combined quantum-mechanics/molecular-mechanics investigation. |
20. | Climbing up the ladder: Intermediate triplet states promote the reverse intersystem crossing in the efficient TADF emitter ACRSA. |
19. | Molecular dynamics simulations reveal key roles of the interleukin-6 alpha receptor in the assembly of the human interleukin-6 receptor complex. |
18. | New perspectives on an old issue: A comparative MS-CASPT2 and OM2-MRCI study of polyenes and protonated Schiff bases. |
17. | Shuffling active site substate populations affects catalytic activity: The case of glucose oxidase. |
16. | Protonation-state driven photophysics in phenothiazinium dyes: Intersystem crossing and singlet oxygen production. |
15. | Enzyme architecture: modeling the operation of a hydrophobic clamp in catalysis by triosephosphate isomerase. |
14. | Aβ42 pentamers/hexamers are the smallest detectable oligomers in solutions. |
13. | Protein stability and unfolding following glycine radical formation. |
12. | A theoretical study of low-lying singlet and triplet excited states of quinazoline, quinoxaline and phthalazine: Insight into triplet formation. |
11. | Modulation of the La / Lb mixing in an indole derivative: A position-dependent study using 4-, 5-, and 6-fluoroindole. |
10. | Assessment of interstate spin-orbit couplings from linear response amplitudes. |
9. | A combination of mutational and computational scanning guides the design of an artificial ligand-binding controlled lipase. |
8. | Epigallocatechin-3-gallate preferentially induces aggregation of amyloidogenic immunoglobulin light chains. |
7. | Conformational Transitions of the Amyloid-β Peptide Upon Copper(II) Binding and pH Changes. |
6. | Combined quantum and molecular mechanics (QM/MM) approaches to simulate ultrafast photodynamics in biological systems. |
5. | Comparison of force fields for Alzheimer's Aβ42 : A case study for intrinsically disordered proteins. |
4. | Investigating structure and dynamics of Atg8 family proteins. |
3. | Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettes. |
2. | Nonadiabatic photodynamics and UV absorption spectrum of all-trans-octatetraene. |
1. | On the performance of DFT/MRCI-R and MR-MP2 in spin-orbit coupling calculations on diatomic and polyatomic organic molecules. |
2016
20. | Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22. |
19. | One-pot two-step hydroxylation of the macrocyclic diterpenoid β-cembrenediol catalyzed by P450 BM3 mutants. |
18. | Femtosecond spectroscopy of calcium dipicolinate - A major component of bacterial spores. |
17. | Failure of the IDA in FRET systems at close inter-dye distances is moderated by frequent low κ2 values. |
16. | Ab initio benchmark study of nonadiabatic S1-S2 photodynamics of cis- and trans-hexatriene. |
15. | Phosphorescence or thermally activated delayed fluorescence? Intersystem crossing and radiative rate constants of a three-coordinate Copper(I)-complex determined by quantum chemical methods. |
14. | Singlet fission in quinoidal oligothiophenes. |
13. | Radical formation initiates solvent-dependent unfolding and β-sheet formation in a model helical peptide. |
12. | Understanding amyloid-β oligomerization at the molecular level: The role of the fibril surface. |
11. | Characterization of Mn(II)ion binding to the amyloid-β peptide in Alzheimer's disease. |
10. | Evaluation of the coarse-grained OPEP force field for protein-protein docking. |
9. | Advances in the simulation of protein aggregation at the atomistic scale. |
8. | On the photophysics of four heteroleptic iridium(III)phenylpyridyl complexes investigated by relativistic multi-configuration methods. |
7. | An account of amyloid oligomers: Facts and figures obtained from experiments and simulations. |
6. | Thioxanthone in apolar solvents: Ultrafast internal conversion precedes fast intersystem crossing. |
5. | Mechanism of the triplet-to-singlet upconversion in the assistant dopant ACRXTN. |
4. | Solvent tunable photophysics of acridone: A quantum chemical perspective. |
3. | Structural features determining thermal adaptation of esterases. |
2. | Redesign of the DFT/MRCI Hamiltonian. |
1. | Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. |
2015
14. | Intersystem crossing rates of S1 state keto-amino cytosine at low excess energy. |
13. | Quantum-chemical studies on excitation energy transfer processes in BODIPY-based donor-acceptor systems. |
12. | Towards an understanding of the singlet-triplet splittings in conjugated hydrocarbons: Azulene investigated by anion photoelectron spectroscopy and theoretical calculations. |
11. | Spectral properties and isomerisation path of retinal in C1C2 channelrhodopsin. |
10. | Electron-vibrational coupling and fluorescence spectra of tetra-, penta- and hexacoordinated chlorophylls c1 and c2. |
9. | Conformational polymorphism in the autophagy-related protein GATE-16. |
8. | Internal heavy atom effects in phenothiazinium dyes: Enhancement of intersystem crossing via vibronic spin-orbit coupling. |
7. | Oligomer formation of toxic and functional amyloid peptides studied with atomistic simulations. |
6. | Intersystem-crossing and phosphorescence rates in fac-IrIII(ppy)3: A theoretical study involving multi-reference configuration interaction wavefunctions. |
5. | Development and application of a nonbonded Cu2+ model that includes the Jahn–Teller effect. |
4. | Carotenoids and light-harvesting: From DFT/MRCI to the Tamm-Dancoff approximation. |
3. | Amyloid β Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies. |
2. | Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy. |
1. | The photoformation of a phthalide: A ketene intermediate traced by FSRS. |
2014
15. | Modelling time-resolved two-dimensional electronic spectroscopy of the primary photoisomerization event in rhodopsin. |
14. | Extension of the FACTS implicit solvation model to membranes. |
13. | Chimeric behavior of excited thioxanthone in protic solvents: II. Theory. DOI: 10.1021/jp5099415 |
12. | Chimeric behavior of excited thioxanthone in protic solvents: I. Experiments. |
11. | Protein structure prediction: Assembly of secondary structure elements by basin-hopping. |
10. | Reverse intersystem crossing in rhodamines by near-infrared laser excitation. |
9. | On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory. |
8. | Book Review: Protein-Protein Interactions in Drug Discovery. |
7. | Amyloid aggregation inhibitory mechanism of arginine-rich D-peptides. O. O. Olubiyi, D. Frenzel, D. Bartnik, J. M. Glück, O. Brener, L. Nagel-Steger, S. A. Funke, D. Willbold and B. Strodel |
6. | Time-dependent approach to spin-vibronic coupling: Implementation and assessment. Mihajlo Etinski, Vidisha Rai-Constapel and Christel M. Marian |
5. | Wavepacket splitting and two-pathway deactivation in the photoexcited visual pigment isorhodopsin. |
4. | Early amyloid β-protein aggregation precedes conformational change. |
3. | A kinetic approach to the sequence–aggregation relationship in disease-related protein assembly. |
2. | Photophysics of flavin derivatives absorbing in the blue-green region: Thioflavins as potential cofactors of photoswitches. |
1. | Thermal and solvent effects on the triplet formation in cinnoline. |
2013
15. | Interaction of Bcl-2 with the Autophagy-Related Protein GABARAP – |
14. | Periodic decay in the photoisomerisation of p-aminoazobenzene. |
13. | Membrane permeation induced by aggregates of human islet amyloid polypeptides. |
12. | Stability of transmembrane amyloid β-peptide and membrane integrity tested by molecular modeling of site-specific Aβ42 mutations. |
11. | Thermodynamic analysis of structural transitions during GNNQQNY aggregation. |
10. | Protein structure prediction using global optimization by basin-hopping with NMR shift restraints. |
9. | How the amyloid-β peptide and membranes affect each other: an extensive simulation study. |
8. | On the photophysics of carotenoids: A multireference DFT study of peridinin |
7. | Ultrafast deactivation mechanism of the singlet in the light-induced spin-crossover in [Fe(bpy)3]2+ |
6. | Photophysics of xanthone: A quantum chemical perusal. |
5. | Interfacial states in donor-acceptor organic heterojunctions: Computational insights into thiophene-oligomer/fullerene junctions. |
4. | Molecular modeling, dynamics, and an insight into the structural inhibition of cofactor independent phosphoglycerate mutase isoform 1 from Wuchereria bancrofti using cheminformatics and mutational studies. |
3. | The ugi four-component reaction route to photoinducible electron-transfer systems. |
2. | Acetylation makes all the difference: A joint experimental and theoretical study comparing low-lying excited states of 9H-adenine and 9-acetyladenine. |
1. | Spectroscopic and theoretical study on electronically modified chromophores in LOV domains: 8-bromo- and 8-trifluoromethyl-substituted flavins. |
2012
9. | Modelling vibrational coherence in the primary rhodopsin photoproduct. |
8. | Sampling excited state dynamics: Influence of HOOP mode excitations in a retinal model. |
7. | Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization. |
6. | The structure of 5-cyanoindole in the ground and lowest electronically excited singlet state, deduced from rotationally resolved electronic spectroscopy and ab initio theory |
5. | A theoretical study of thionine: Spin-orbit coupling and intersystem crossing. |
4. | Ground and electronically excited singlet state structures of 5-fluoroindole, deduced from rotationally resolved electronic spectroscopy and ab initio theory. |
3. | In search of the dark state of 5-methyl-2-hydroxypyrimidine using a numerical DFT/MRCI gradient. |
2. | A quantum chemical investigation of the electronic structure of thionine. |
1. | Spin–orbit coupling and intersystem crossing in molecules. |
2011
8. | Photophysical and quantum chemical study on a J-aggregate forming perylene bisimide monomer. |
7. | Isolated and solvated thioxanthone: A photophysical study. |
6. | T1 and T2 states of small α,ω-biphenylpolyenes investigated by anion photodetachment photoelectron spectroscopy and excited state theory. |
5. | Rotationally resolved electronic spectroscopy of 2,3-bridged indole derivatives: |
4. | Renormalization of the frozen Gaussian approximation to the quantum propagator. |
3. | On the photophysics of 1,6-diphenyl-1,3,5-hexatriene isomers and rotamers. |
2. | Throwing light on dark states of α-oligothiophenes of chain lengths 2 to 6: Radical anion photoelectron spectroscopy and excited state theory. |
1. | Time-dependent approaches for the calculation of intersystem crossing rates. |
2010
13. | Overruling the energy gap law: Fast triplet formation in 6-azauracil. |
12. | Thioxanthone: On the shape of the first absorption band. |
11. | Excited state relaxation dynamics and electronic properties of a quinoid carotenoid. |
10. | Ab initio investigation of the methylation and hydration effects on the electronic spectrum of uracil and thymine. |
9. | Theoretical study of the low-lying excited states of β-carotene isomers by a multireference configuration interaction method. |
8. | The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters. |
7. | A Relativistic four- and two-component generalized-active space coupled cluster. |
6. | Diphenylhexatrienes as photo-protective agents for ultra-sensitive fluorescence detection. |
5. | Accurate calculations of the ground state and low-lying excited states of the (RbBa)+ molecular ion, a proposed system for ultracold reactive collisions. |
4. | Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH. |
3. | QM/MM calculation of solvent effects on absorption spectra of guanine. |
2. | Vibronic coupling in indole: I. Theoretical description of 1La-1Lb interaction and the electronic spectrum. |
1. | Vibronic Coupling in indole: II. Investigation of the 1La-1Lb interaction using rotationally resolved electronic spectroscopy |
2009
17. | Theoretical investigation of the excited states of 2-nitrobenzyl and 4,5-methylendioxy-2-nitrobenzyl caging Groups. |
16. | Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine. |
15. | Influence of the LOV domain on low-lying excited states of flavin: A combined quantum-mechanics/molecular-mechanics investigation. |
14. | Four-component relativistic coupled cluster and configuration interaction calculations on the ground and excited states of the RbYb molecule. |
13. | The photophysics of alloxazine: A quantum chemical investigation in vacuum and solution. |
12. | Photophysical properties of structurally and electronically modified flavin derivatives determined by spectroscopy and theoretical calculations. |
11. | Electronic coherence provides a direct proof for energy-level level crossing in photoexcited lutein and β-Carotenoids. |
10. | Transient spectroscopy of UV excited flavone: Triplet-triplet absorption and comparison with theory. |
9. | Calculating EPR g-matrices for triplet state molecules from spin-orbit multireference configuration interaction wave functions. |
8. | Spin-forbidden transitions in flavone |
7. | Photophysics of phenalenone: Quantum-mechanical investigation of singlet-triplet intersystem crossing |
6. | Spectroscopic properties of phenolic and quinoid carotenoids: A combined theoretical and experimental study. |
5. | Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene. |
4. | UV excitation and radiationless deactivation of imidazole. |
3. | Semiclassical on-the-fly computation of the S0 → S1 absorption spectrum of formaldehyde. |
2. | High-resolution and dispersed fluorescence examination of vibronic bands of tryptamine: Spectroscopic signatures for La/Lb mixing near a conical intersection. |
1. | Rainbow scattering of argon from 2H-W(100). |
2008
22. | Effects of protonation and deprotonation on the excitation energies of lumiflavin. |
21. | Performance of the DFT/MRCI method on electronic excitation of extended π-systems. |
20. | Reply to „Comment on «Instability of the Al42- 'all-metal aromatic' ion and its implications»“. |
19. | Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: The dark state survives hydration. |
18. | AIScore - Chemically diverse empirical scoring function employing quantum chemical binding energies of hydrogen-bonded complexes. |
17. | A direct relativistic four-component multiconfiguration self-consistent-field method for molecules. |
16. | Electron spin-spin coupling from multireference configuration interaction wave functions. |
15. | Theoretical spectroscopy and its impact on experiment. |
14. | Instability of the Al42- 'all-metal aromatic' ion and its implications. |
13. | Time-reversal symmetry in general coupled cluster theory. |
12. | The photophysics of flavins: What makes the difference between gas phase and aqueous solution? |
11. | Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene. |
10. | Spin-orbit coupling in keto-porphyrins. |
9. | The photophysics of 7H-adenine: A quantum chemical investigation including spin-orbit effects. |
8. | Large-scale parallel configuration interaction. I. Non-relativistic and scalar-relativistic general active space implementation with application to (Rb-Ba)+. |
7. | Stepwise conversion of a single source precursor into crystalline AlN by transamination reaction. |
6. | Singlet and triplet excited states and intersystem crossing in free-base porphyrin: TDDFT and DFT/MRCI study. |
5. | A theoretical and experimental study of the double photoionisation of molecular bromine and a new double ionisation mechanism. |
4. | The g-tensor of AlO: Principal problems and first approaches. |
3. | Ultrafast dynamics in thiophene investigated by femtosecond pump probe photoelectron spectroscopy and theory. |
2. | Excited states of thiophene: Ring opening as deactivation mechanism. |
1. | Ab initio spectroscopy and photoinduced cooling of the trans-stilbene molecule. |
2007
| 7. | Theoretical investigation of the energies and geometries of photo-excited uranyl(VI) ion: A comparison between wavefunction theory and density functional theory. |
| 6. | Intersystem crossing driven by vibronic spin-orbit coupling: A case study on psoralen. |
| 5. | Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level. |
| 4. | A relativistic 4-component general-order multi-reference coupled cluster method: Initial implementation and application to HBr. |
| 3. | Quantum chemical investigation of hydrogen-bond strengths and partition into donor and acceptor contributions. |
| 2. | The guanine tautomer puzzle: Quantum chemical investigation of ground and excited states. |
| 1. | Reverse Monte Carlo modelling of amorphous Si3B3N7 using scattering and 15N NMR data. |
2006
| 8. | Der Sonderforschungsbereich 663 "Molekulare Antwort nach elektronischer Anregung. |
| 7. | The generalized active space concept for the relativistic treatment of electron correlation. III: Large-scale configuration interaction and multi-configuration self-consistent field four-component methods with application to UO2. |
| 6. | Fully automated flexible docking of ligands into flexible synthetic receptors using forward and inverse docking strategies. |
| 5. | Electronically excited states of tryptamine and its microhydrated complex. |
| 4. | The 15N chemical shifts in mixed NB2Si and NBSi2 environments of Si3B3N7 – a theoretical investigation. |
| 3. | The UV/VIS spectrum of potassium heptacyanovanadate(III): A theoretical multi-reference configuration interaction study combined with low-temperature experiments. |
| 2. | Vibronic absorption, fluorescence and phosphorescence spectra of psoralen: A quantum chemical investigation. |
| 1. | Spock.CI: A multireference spin-orbit configuration interaction method for large molecules. |
2005
| 10. | Quantum chemical investigation of the electronic spectra of the keto, enol, and keto-imine tautomers of cytosine. |
| 9. | Spin-orbit resolved static polarizabilities of group 13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations. |
| 8. | The electronic spectrum of protonated adenine: Theory and experiment. |
| 7. | Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformation. |
| 6. | Tautomers and electronic states of jet-cooled 2-aminopurine investigated by double resonance spectroscopy and theory. |
| 5. | Molecular design of two sterol 14α-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole. |
| 4. | Carboborosilazane ceramics: Initial reactions between TSDE and methylamine - a combined quantum chemical and first principles molecular dynamics study. |
| 3. | Large-scale correlation calculations in the framework of the spin-free dirac formalism: The Au2 molecule revisited. |
| 2. | Efficient generation of matrix elements for one-electron spin-orbit operators. |
| 1. | A new pathway for the rapid decay of electronically excited adenine. |
2004
| 4. | Photochemie und Photophysik auf dem Computer - Brauchen wir noch Experimente? |
| 3. | Electronic excitation spectra and singlet-triplet coupling in psoralens and its sulfur and selenium analogs. |
| 2. | Protonation effect on the electronic spectrum of tryptonphan in the gas phase. |
| 1. | Dirac04, a relativistic ab initio electronic structure program. |
2003
| 13. | Tris(pyrazolyl)methanesulfonates: More than just analogues of tris(pyrazolyl)borate ligands; N,N,N-, N,N,O-, and other coordination modes. |
| 12. | Charged-particle empirical potential for boron nitrides, silicon nitrides, and borosilazane ceramics: derivation of parameters and probing of capabilities. |
| 11. | Angular Overlap Model. |
| 10. | AOMX: Angular Overlap Model Computations. |
| 9. | Electric properties of the hydrogen iodide: Reexamination of correlation and relativistic effects. |
| 8. | Calculation of potential energy curves for Rb2 including relativistic effects. |
| 7. | The Generalized Active Space Concept for Correlated Relativistic All-Electron Wave Functions II: Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application. |
| 6. | Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin-orbit method. |
| 5. | Quantum chemical investigation of spin-forbidden transitions in dithiosuccinimide. |
| 4. | Spin-orbit and vibronic coupling effects in open-shell molecules: The link between theory and experiment. |
| 3. | Ab initio study of the vibronic and spin-orbit structure in the X 2Π electronic state of CCCH. |
| 2. | Intermolecular dispersion energies from time-dependent density functional theory. |
| 1. | OPEP: A Tool for the Optimal Partitioning of Electric Properties. |
2002
| 12. | Electronic excitation and singlet-triplet coupling in uracil tautomers and uracil-water complexes. |
| 11. | Modeling Si/B/N/(C) Ceramic Materials. |
| 10. | Quantum chemical investigation of initial reactions between the molecular precursor TADB and ammonia I: Gas phase reactions. |
| 9. | Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations and application to thiophene. |
| 8. | Kramers-type splitting in the X 2Π and a 4Σ- states of CH and CD calculated in a Hund's case (a) basis. |
| 7. | Structure analyses of Ba-silicate glasses: A collaborative study. |
| 6. | Electric dipole polarizabilities of the halogen atoms in 2P1/2 and 2P3/2 states: Scalar relativistic and two-component configuration-interaction calculations. |
| 5. | Spectroscopic and quantum chemical study on electronic and geometric properties of free and embedded dithizone molecules. |
| 4. | Optical investigations of alkali metal thiomanganates(II) containing isolated complexes as well as chain and planar structures. |
| 3. | Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory. |
| 2. | First-order intermolecular interaction energies from Kohn-Sham orbitals. |
| 1. | The unique spectroscopic behaviour of the Fe(II)-nitroprusside: A DFT study of the vibronic coupling in the ground and in the lowest excited state. |
2001
8. | Spin-orbit coupling in molecules. |
7. | Der Einfluss eines Ammoniaküberschusses auf den Mechanismus der Reaktion von Bortrichlorid mit Ammoniak - eine Ab-initio-Moleküldynamik-Untersuchung. |
6. | Ab initio study of the vibronic spectrum in the X2Π electronic state of HCCS. |
5. | The Generalized Active Space (GAS) concept for the relativistic treatment of electron correlation: I. Kramers-restricted two-component interaction. |
4. | The photophysics of pyranthione: A theoretical investigation focussing on spin-forbidden transitions. |
3. | Quantitative structure-property relationships in boron nitrides: The 15N- and 11B chemical shifts. |
2. | Comment on: Using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions. |
1. | A quantitative measure of bond polarity from the electron localization function and the theory of atoms in molecules. |
2000
11. | Simulation of the solid state spectra of aminodichloroborane and ammonia boron trichloride. |
10. | Empirical two-body potential for solid silicon nitride, boron nitride and borosilazane modifications. |
9. | Ground and excited states of PtCH2+: Assessment of the no-pair Douglas-Kroll ab initio model potential method. |
8. | Reactions in the initial stage of the CVD of BN - A quantum chemical investigation. |
7. | A systematic theoretical study of molecular Si/N, B/N, and Si/N/B compounds and parameterisation of a force-field for molecules. |
6. | Relativistic effects in the calculation of electronic energies. |
5. | MOLCAS Version 5. K. |
4. | Interaction energies for the water dimer by supermolecular methods and symmetry-adapted perturbation theory: The role of bond functions and convergence of basis subsets. |
3. | Convergence of multipole expanded intermolecular interaction energies for Gauss-type-function and Slater-type-function basis sets. |
2. | First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals. |
1. | Transformation properties of spheroidal multipole moments and potentials. |
1999
8. | Empirical potential for borosilazane ceramics. |
7. | Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part II. |
6. | On the performance of approximate spin-orbit Hamiltonians in light conjugated molecules: The fine-structure splitting of HC6H+, NC5H+, and NC4N+. |
5. | Theoretical investigation of the Renner-Teller effect in Δ electronic states of tetra-atomic molecules I. Variational calculation of vibronic structure in the 1 1Δg state of B2H2. |
4. | Molecular precursors to ceramics II: [(Trichlorosilyl)dichloroboryl]ethane: Synthesis and characterization by means of experiment and theory. |
3. | Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part I. |
2. | Molecular properties from coupled-cluster Brueckner orbitals. |
1. | Molecular dynamics simulation of liquid CCl4 with a new polarizable potential model. |