Publikationen

   undefined2016   undefined2015   undefined2014   undefined2013   undefined2012    undefined2011    undefined2010    undefined2009    undefined2008
   undefined2007   undefined2006   undefined2005   undefined2004   undefined2003    undefined2002    undefined2001    undefined2000    undefined1999

submitted

 1.

Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettes.
J. Dominik Spiegel, Igor Lyskov, Martin Kleinschmidt and Christel M. Marian
Chem. Phys., submitted (2016)

2016

18.

On the performance of DFT/MRCI-R and MR-MP2 in spin-orbit coupling calculations on diatomic and polyatomic organic molecules.

Vladimir Jovanović, Igor Lyskov, Martin Kleinschmidt and Christel M. Marian
Mol. Phys., online (2016)

DOI: undefined10.1080/00268976.2016.1201600

17.

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: undefined10.1021/acs.jpcb.6b06230

16.

Failure of the IDA in FRET systems at close inter-dye distances is moderated by frequent low κ2 values.

J. Dominik Spiegel, Simone Fulle, Martin Kleinschmidt, Holger Gohlke and Christel M. Marian
J. Phys. Chem. B, 120, 8845-8862 (2016)
DOI: undefined10.1021/acs.jpcb.6b05754

15.

Ab initio benchmark study of nonadiabatic S1-S2 photodynamics of cis- and trans-hexatriene.

Adrian Komainda, Igor Lyskov, Christel M. Marian and Horst Köppel
J. Phys. Chem. A, 120, 6541-6556 (2016)

DOI: undefined10.1021/acs.jpca.6b04971

14.

Phosphorescence or thermally activated delayed fluorescence? Intersystem crossing and radiative rate constants of a three-coordinate. Cu(I)-complex determined by quantum chemical method.

Jelena Föller, Martin Kleinschmidt and Christel M.Marian
Inorg. Chem., 55, 7508-7516 (2016)
DOI: undefined10.1021/acs.inorgchem.6b00818

13.

Singlet fission in quinoidal oligothiophenes.
Nikolai Elfers, Igor Lyskov, J. Dominik Spiegel and Christel M. Marian
J. Phys. Chem. C, 120, 13901-13910 (2016)
DOI: undefined10.1021/acs.jpcc.6b02263

12.

Radical Formation Initiates Solvent-Dependent Unfolding and β-Sheet Formation in a Model Helical Peptide
Michael C. Owen, Birgit Strodel, Imre G. Csizmadia and Béla Viskolcz
J. Phys. Chem. B, 120, 4878-4889 (2016)
DOI: undefined10.1021/acs.jpcb.6b00174

11.

Understanding Amyloid-β Oligomerization at the Molecular Level: The Role of the Fibril Surface.
Bogdan Barz and Birgit Strodel
Chem. Eur. J., 22, 8768-8772 (2016)
DOI: undefined10.1002/chem.201601701

10.

Characterization of Mn(II) ion Binding to the Amyloid-β Peptide in Alzheimer's Disease.
Cecilia Wallin, Yashraj S. Kulkarni, Axel Abelein, Jüri Jarvet, Qinghua Liao, Birgit Strodel, Lisa Olsson, Jinghui Luo, Jan Pieter Abrahams, Sabrina B. Sholts, Per M. Roos, Shina C.L. Kamerlin, Astrid Gräslund, Sebastian K. T. S. Wärmländer
J. Trace Elem. Med. Biol., online (2016)
DOI: undefined10.1016/j.jtemb.2016.03.009

 9.

Evaluation of the coarse-grained OPEP force field for protein-protein docking
Philipp Kynast, Philippe Derreumaux and Birgit Strodel
BMC Biophysics, 9:4 (2016)
DOI: undefined10.1186/s13628-016-0029-y

 8.

Advances in the Simulation of Protein Aggregation at the Atomistic Scale.
Martin Carballo-Pacheco and Birgit Strodel
J. Phys. Chem. B, 120, 2991-2999 (2016)
DOI: undefined10.1021/acs.jpcb.6b00059

  7.

On the photophysics of four heteroleptic iridium(III)phenylpyridyl complexes investigated by relativistic multi-configuration methods.

Adrian Heil, Kathleen Gollnisch, Martin Kleinschmidt and Christel M. Marian
Mol. Phys., 114, 407-422 (2016)
DOI: undefined10.1080/00268976.2015.1076902

 6.

An account of amyloid oligomers: facts and figures obtained from experiments and simulations.
Luitgard Nagel-Steger, Michael C. Owen and Birgit Strodel
Chem. Bio. Chem., 17, 657-676 (2016)
DOI: undefined10.1002/cbic.201500623

 5.

Thioxanthone in apolar solvents: Ultrafast internal conversion precedes fast intersystem crossing.
Ramona Mundt, Torben Villnow, Christian Torres Ziegenbein, Peter Gilch, Christel M. Marian and Vidisha Rai-Constapel
Phys. Chem. Chem. Phys., 18, 6637-6647 (2016)
DOI: undefined10.1039/C5CP06849E

 4.

Mechanism of the triplet-to-singlet upconversion in the assistant dopant ACRXTN.

Christel M. Marian

J. Phys. Chem. C, 120, 3715-3721 (2016)
DOI: undefined10.1021/acs.jpcc.6b00060

 3.

Solvent tunable photophysics of acridone: A quantum chemical perspective.

Vidisha Rai-Constapel and Christel M. Marian

RSC Advances, 6, 18530-18537 (2016)
DOI: undefined10.1039/C5RA27580F

 2.

Structural features determining thermal adaptation of esterases.
Filip Kovacic, Agathe Mandrysch, Chetan Poojari, Birgit Strodel and Karl-Erich Jaeger
Protein Eng Des Sel., 29, 65-76 (2016)
DOI: undefined10.1093/protein/gzv061

 1.

Redesign of the DFT/MRCI Hamiltonian.

Igor Lyskov, Martin Kleinschmidt and Christel M. Marian
J. Chem. Phys., 144, 034104 (2016)
DOI: undefined10.1063/1.4940036

 

 

Nach oben


2015

14.

Intersystem crossing rates of S1 state keto-amino cytosine at low excess energy.
Simon Lobsiger, Mihajlo Etinski, Susan Blaser, Hans-Martin Frey, Christel M. Marian and Samuel Leutwyler

J. Chem. Phys., 143, 234301 (2015)
DOI: undefined10.1063/1.4937375

13.

Quantum-chemical studies on excitation energy transfer processes in BODIPY-based donor-acceptor systems.
J. Dominik Spiegel, Martin Kleinschmidt, Alexander Larbig, Jörg Tatchen and Christel M. Marian
J. Chem. Theory Comput., 11, 4316–4327 (2015)
DOI: undefined10.1021/acs.jctc.5b00501

12.

Towards an understanding of the singlet-triplet splittings in conjugated hydrocarbons: Azulene investigated by anion photoelectron spectroscopy and theoretical calculations.

Stefan Vosskötter, Paul Konieczny, Christel M. Marian and Rainer Weinkauf
Phys. Chem. Chem. Phys., 17, 23573-23581 (2015)
DOI: undefined10.1039/c5cp01826a

11.

Spectral properties and isomerisation path of retinal in C1C2 channelrhodopsin.
Irina Dokukina and Oliver Weingart
Phys. Chem. Chem. Phys., 17, 25142-25150 (2015)
DOI: undefined10.1039/C5CP02650D

10.

Electron-vibrational coupling and  fluorescence spectra of tetra-, penta- and hexacoordinated chlorophylls c1 and c2.

Mihajlo Etinski, Milena Petković, Miroslav M. Ristić, and Christel M.Marian
J. Phys. Chem, B, 119, 10156–10169 (2015)
DOI:  undefined10.1021/acs.jpcb.5b05079

 9.

Conformational polymorphism in the autophagy-related protein GATE-16.

Peixiang Ma, Oliver Schillinger, Melanie Schwarten, Justin Lecher, Rudolf Hartmann, Matthias Stoldt, Jeannine Mohrlüder, Olujide Olubiyi, Birgit Strodel, Dieter Willbold and Oliver H. Weiergräber
Biochemistry, 54, 5469–5479 (2015)
DOI: undefined10.1021/acs.biochem.5b00366

 8.

Internal heavy atom effects in phenothiazinium dyes: Enhancement of intersystem crossing via vibronic spin-orbit coupling.
Angela Rodriguez-Serrano, Vidisha Rai-Constapel, Martha C. Daza, Markus Doerr and Christel M. Marian
Phys. Chem. Chem. Phys, 17, 11350 – 11358 (2015)
DOI: undefined10.1039/C5CP00194C

 7.

Oligomer formation of toxic and functional amyloid peptides studied with atomistic simulations.

M. Carballo-Pacheco, A. Ismail and B. Strodel.
J. Phys. Chem. B, 119, 9696-9705 (2015)
DOI: undefined10.1021/acs.jpcb.5b04822

 6.

Intersystem-crossing and phosphorescence rates in fac-IrIII(ppy)3: A theoretical study involving multi-reference configuration interaction wavefunctions.
Martin Kleinschmidt, Christoph van Wüllen and Christel M. Marian
J. Chem. Phys., 142, 094301 (2015)
DOI: undefined10.1063/1.4913513

 5.

Development and application of a nonbonded Cu2+ model that includes the Jahn–Teller effect.

Q. Liao, S.C.L. Kamerlin and B. Strodel.
J. Phys. Chem. Lett., 6, 2657–2662 (2015)
DOI: undefined10.1021/acs.jpclett.5b01122

 4.

Carotenoids and light-harvesting: From DFT/MRCI to the Tamm-Dancoff approximation.
Oliviero Andreussi, Stefan Knecht; Christel M. Marian, Jacob Kongsted and Benedetta Mennucci
J. Chem. Theory Comput., 11, 655-666 (2015)
DOI: undefined10.1021/ct5011246

 3.

Amyloid β Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies.

J. Nasica-Labouze, P.H. Nguyen, F. Sterpone, O. Berthoumieu, N.V.Buchete, S. Coté, A. De Simone, A.J. Doig, P. Faller, A. Garcia, A. Laio, S.L. Mai, S. Melchionna, N. Mousseau, Y. Mu, A. Paravastu, S. Pasquali, D.J. Rosenman, B. Strodel, B. Tarus, J.H. Viles, T. Zhang, C. Wang, P. Derreumaux.
Chem. Rev., 115, 3518-3563 (2015)
DOI: undefined10.1021/cr500638n

 2.

Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy.
Dario Polli, Ivan Rivalta, Artur Nenov, Oliver Weingart, Marco Garavelli and Giulio Cerullo
Photochem. Photobiol. Sci., 14, 213-228 (2015)
DOI: undefined10.1039/c4pp00370e

 1.

The photoformation of a phthalide: A ketene intermediate traced by FSRS.
Sascha Fröbel, Laura Buschhaus, Torben Villnow, Oliver Weingart and Peter Gilch
Phys. Chem. Chem. Phys., 17, 376-386 (2015)
DOI:  undefined10.1039/C4CP03351E

Nach oben


2014

15.

Modelling time-resolved two-dimensional electronic spectroscopy of the primary photoisomerization event in rhodopsin.
Ivan Rivalta, Artur Nenov, Oliver Weingart, Giulio Cerullo,Marco Garavelli and Shaul Mukamel
J. Phys. Chem B, 118, 8396-8405 (2014)
DOI: undefined10.1021/jp502538m

14.

Extension of the FACTS implicit solvation model to membranes.
M. Carballo Pacheco, I. Vancea and B. Strodel.
J. Chem. Theory Comput., 10, 3163-3176 (2014)
DOI: undefined10.1021/ct500084y

13.

Chimeric behavior of excited thioxanthone in protic solvents: II. Theory.
Vidisha Rai-Constapel, Torben Villnow, Gerald Ryseck, Peter Gilch and Christel M. Marian
J. Phys.Chem. A, 118, 11708-11717 (2014)

DOI: undefined10.1021/jp5099415

12.

Chimeric behavior of excited thioxanthone in protic solvents: I. Experiments.
Torben Villnow, Gerald Ryseck, Vidisha Rai-Constapel, Christel M. Marian and Peter Gilch
J. Phys. Chem. A118, 11696-11707 (2014)
DOI:  undefined10.1021/jp5099393

11.

Protein structure prediction: Assembly of secondary structure elements by basin-hopping.
F. Hoffmann, I. Vancea, S.G. Kamat and B. Strodel.
ChemPhysChem., 15, 3378–3390 (2014
DOI: undefined10.1002/cphc.201402247

10.

Reverse intersystem crossing in rhodamines by near-infrared laser excitation.
Christel M. Marian, Mihajlo Etinski and Vidisha Rai-Constapel
J. Phys. Chem. A, 118, 6985-6990 (2014)
DOI: undefined10.1021/jp506904v

 9.

On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory.
Jan-M. Mewes, Vladimir Jovanović, Christel M. Marian and Andreas Dreuw
Phys. Chem. Chem. Phys., 16, 12393-12406 (2014)
DOI: undefined10.1039/C4CP01232A

 8.

Book Review: Protein-Protein Interactions in Drug Discovery.
Birgit Strodel
ChemBioChem 15, 472-473 (2014)

DOI: undefined10.1002/cbic.201300761

 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
Curr. Med. Chem. 21, 1448 (2014)
DOI: undefined10.2174/0929867321666131129122247

 6.

Time-dependent approach to spin-vibronic coupling: Implementation and assessment.

Mihajlo Etinski, Vidisha Rai-Constapel and Christel M. Marian
J. Chem. Phys. 140, 114104[1-14] (2014)
DOI: undefined10.1063/1.4868484

 5.

Wavepacket splitting and two-pathway deactivation in the photoexcited visual pigment isorhodopsin.
Dario Polli, Oliver Weingart, Daniele Brida, Emiliano Poli, Margherita Maiuri, Katelyn M. Spillane, Andrea Bottoni, Philipp Kukura, Richard A. Mathies, Giulio Cerullo and Marco Garavelli
Angew. Chem. Int. Ed., 53, 2504 (2014)

DOI: undefined10.1002/anie.201309867

 4.

Early amyloid β-protein aggregation precedes conformational change.
B. Barz, O. O. Olubiyi and B. Strodel
Chem. Commun., 50, 5373 (2014)
DOI: undefined10.1039/C3CC48704K

 3.

A kinetic approach to the sequence–aggregation relationship in disease-related protein assembly.
B. Barz, D. J. Wales and B. Strodel
J. Phys. Chem. B, 118, 1003 (2014)
DOI: undefined10.1021/jp412648u

 2.

Photophysics of flavin derivatives absorbing in the blue-green region: Thioflavins as potential cofactors of photoswitches.
Christel M. Marian, Setsuko Nakagawa, Vidisha Rai-Constapel, Bora Karasulu and Walter Thiel
J. Phys. Chem. B 118, 1743-1753 (2014)
DOI: undefined10.1021/jp4098233

 1.

Thermal and solvent effects on the triplet formation in cinnoline.
Mihajlo Etinski, Jörg Tatchen and Christel M. Marian
Phys. Chem. Chem. Phys., 16, 4740-4751 (2014)
DOI: undefined10.1039/C3CP53247J

Nach oben


2013

15.

Interaction of Bcl-2 with the Autophagy-Related Protein GABARAP –
Biophysical Characterization and Functional Implications.
Ma, P.; Schwarten, M.; Schneider, L.; Boeske, A.; Henke, N.; Lisak, D.; Weber, S.; Mohrluder, J.; Stoldt, M.; Strodel, B.; Methner, A.; Hoffmann, S.; Weiergraber, O. H.; Willbold, D..
J. Biol. Chem. 113, 1-26 (2013)
DOI: 10.1074/jbc.M113.528067

14.

Periodic decay in the photoisomerisation of p-aminoazobenzene.
Jose A. Gamez, Oliver Weingart, Axel Koslowski and Walter Thiel
Phys Chem. Chem. Phys., 15,  11814-11821 (2013)
DOI: undefined10.1039/c3cp51316e

13.

Membrane permeation induced by aggregates of human islet amyloid polypeptides.
C. Poojari, D. Xiao, V. Batista and B. Strodel
Biophys. J., 105, 2323-2332 (2013)
DOI: undefined10.1016/j.bpj.2013.09.045

12.

Stability of transmembrane amyloid β-peptide and membrane integrity tested by molecular modeling of site-specific Aβ42 mutations.
C. Poojari and B. Strodel
PLoS ONE, 8, e78399 (2013)
DOI: undefined10.1371/journal.pone.0078399

11.

Thermodynamic analysis of structural transitions during GNNQQNY aggregation.
K. L. Osborne, M. Bachmann and B. Strodel
Proteins: Struct. Func. Bioinf., 81, 1141–1155 (2013)
DOI: undefined10.1002/prot.24263

10.

Protein structure prediction using global optimization by basin-hopping with NMR shift restraints.
F. Hoffmann and B. Strodel
J. Chem. Phys., 138, 025102 (2013)
DOI: undefined10.1063/1.4773406

 9.

How the amyloid-β peptide and membranes affect each other: an extensive simulation study.
C. Poojari, A. Kukol and B. Strodel
BBA-Biomembranes, 1828, 327-339 (2013)
DOI: undefined10.1016/j.bbamem.2012.09.001

 8.

On the photophysics of carotenoids: A multireference DFT study of peridinin
Stefan Knecht, Christel M. Marian, Jacob Kongsted and Benedetta Mennucci
J. Phys. Chem. B, 117, 13808-13815 (2013)

DOI: undefined10.1021/jp4078739

 7.

Ultrafast deactivation mechanism of the singlet in the light-induced spin-crossover in [Fe(bpy)3]2+
Carmen Sousa, Coen de Graaf, Andril Rudavskyi, Ria Broer, Jörg Tatchen, Mihajlo Etinski and Christel M. Marian
Chem. Eur. J., 19, 17541-17551 (2013)
DOI: undefined10.1002/chem.201302992

 6.

Photophysics of xanthone: A quantum chemical perusal.
Vidisha Rai-Constapel, Mihajlo Etinski and Christel M. Marian
J. Phys. Chem. A, 117, 3935-3944 (2013)
DOI: undefined10.1021/jp401755j

5.

Interfacial states in donor-acceptor organic heterojunctions: Computational insights into thiophene-oligomer/fullerene junctions.

Kakali Sen, Rachel Crespo-Otero, Oliver Weingart, Walter Thiel and Mario Barbatti

J. Chem. Theor. Comp., 9,  533-542 (2013)

DOI: undefined10.1021/ct300844y

 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.
O. P. Sharma, Y. Vadlamudi, Q. Liao, B. Strodel, and M. Suresh Kumar.J.
Biomol. Struct. Dyn., 31, 765-778 (2013)
DOI: undefined10.1080/07391102.2012.709460

 3.

The ugi four-component reaction route to photoinducible electron-transfer systems.

Sarah Bay, Torben Villnow, Gerald Ryseck, Vidisha Rai-Constapel, Peter Gilch and Thomas J. Müller

ChemPlusChem, 78, 137–141 (2013)

DOI: undefined10.1002/cplu.201200279

 2.

Acetylation makes all the difference: A joint experimental and theoretical study comparing low-lying excited states of 9H-adenine and 9-acetyladenine.
Gernot Engler, Kai Seefeld, Michael Schmitt, Jörg Tatchen, Oliver Grotkopp, Thomas J. J. Müller and Karl Kleinermanns

Phys. Chem. Chem. Phys., 15, 1025-1031 (2013)

DOI: undefined10.1039/C2CP42859H

 1.

Spectroscopic and theoretical study on electronically modified chromophores in LOV domains: 8-bromo- and 8-trifluoromethyl-substituted flavins.
Madina Mansurova, Julian Simon, Susanne Salzmann, Christel M. Marian and Wolfgang Gärtner
Chem. Bio. Chem., 14, 645-654 (2013)
DOI: undefined10.1002/cbic.201200670

Nach oben


Nach oben

2012

 9.

Modelling vibrational coherence in the primary rhodopsin photoproduct.

Oliver Weingart and Marco Garavelli

J. Chem. Phys., 137, 22A523 {2-7} (2012)

DOI: 10.1063/1.4742814

 8.

Sampling excited state dynamics: Influence of HOOP mode excitations in a retinal model.

Nicole Klaffki, Oliver Weingart, Oliver, Marco Garavelli and Eckhard Spohr

Phys. Chem. Chem. Phys., 14, 14299-14305 (2012)

DOI: 10.1039/c2cp41994g

 7.

Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization.

Jose A. Gamez, Oliver Weingart, Axel Koslowski and Walter Thiel

J. Chem. Theor. Comp., 8, 2352-2358 (2012)

DOI: 10.1021/ct300303s

 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
Olivia Oeltermann, Christian Brand, Bernd Engels, Joerg Tatchen and Michael Schmitt

Phys. Chem. Chem. Phys., 14, 10266 {1-5) (2012)

DOI: 10.1039/C2CP41094J

 5.

A theoretical study of thionine: Spin-orbit coupling and intersystem crossing.
Angela Rodriguez-Serrano, Vidisha Rai-Constapel, Martha Cecilia Daza, Markus Hans Oliver Doerr and Christel M. Marian
Photochem. Photobiol. Sci., 11, 1860-1867 (2012)
DOI: 10.1039/C2PP25224D

 4.

Ground and electronically excited singlet state structures of 5-fluoroindole, deduced from rotationally resolved electronic spectroscopy and ab initio theory.

Christian Brand, Olivia Oeltermann, Martin Wilke, Joerg Tatchen and Michael Schmitt

Chem. Phys. Chem., 13, 3134 {1-5} (2012)

DOI: 10.1002/cphc.201200345

 3.

In search of the dark state of 5-methyl-2-hydroxypyrimidine using a numerical DFT/MRCI gradient.

Larissa Pohler, Martin Kleinschmidt, Mihajlo Etinski and Christel M .Marian

Mol. Phys., 110, 2429-2438 (2012)

DOI: 10.1080/00268976.2012.695030

 2.

A quantum chemical investigation of the electronic structure of thionine.

Angela Rodriguez-Serrano, Martha C. Daza, Markus Doerr and Christel M. Marian

Photochem. Photobiol. Sci., 11, 397-409 (2012)
DOI: 10.1039/c1pp05267e

 1.

Spin–orbit coupling and intersystem crossing in molecules.
Christel M. Marian
WIREs Comput. Mol. Sci., 2, 187-203 (2012)
DOI: 10.1002/wcms.83


Nach oben

2011

 8.

Photophysical and quantum chemical study on a J-aggregate forming perylene bisimide monomer.
David Ambrosek, Henning Marciniak, Stefan Lochbrunner, Jörg Tatchen, Xue-Qing Li, Frank Würthner and Oliver Kühn
Phys. Chem. Chem. Phys., 13, 17649-17657 (2011)
DOI: undefined10.1039/C1CP21624D

 7.

Isolated and solvated thioxanthone: A photophysical study.
Vidisha Rai-Constapel, Susanne Salzmann and Christel M. Marian
J. Phys. Chem. A, 115, 8589-8596 (2011)

DOI: undefined10.1021/jp2022456

 6.

T1 and T2 states of small α,ω-biphenylpolyenes investigated by anion photodetachment photoelectron spectroscopy and excited state theory.
Ferdiand Vogeler, Sven Siegert, Christel M. Marian and Rainer Weinkauf
Chem. Phys. Chem., 12, 1948-1956 (2011)
DOI: undefined10.1002/cphc.201001083

 5.

Rotationally resolved electronic spectroscopy of 2,3-bridged indole derivatives:
Tetrahydrocarbazole.
Olivia Oeltermann, Christian Brand, W. Leo Meerts, Jörg Tatchen and Michael Schmitt
J. Mol. Struct., 993, 2-8 (2011)
DOI: undefined10.1016/j.molstruc.2011.01.029

 4.

Renormalization of the frozen Gaussian approximation to the quantum propagator.
Jörg Tatchen, Eli Pollak, Guohua Tao and William H. Miller
J. Chem. Phys., 134, 134104 (2011)
DOI: undefined10.1063/1.3573566

3.

On the photophysics of 1,6-diphenyl-1,3,5-hexatriene isomers and rotamers.

Balduin Küpper, Martin Kleinschmidt, Klaus Schaper and Christel M. Marian
Chem. Phys. Chem., 12, 1872-1879 (2011)
DOI: undefined10.1002/cphc.201001068

 2.

Throwing light on dark states of α-oligothiophenes of chain lengths 2 to 6: Radical anion photoelectron spectroscopy and excited state theory.
Sven Siegert, Ferdinand Vogeler, Christel M. Marian and Rainer Weinkauf
Phys. Chem. Chem. Phys., 13, 10350-10363 (2011)
DOI: undefined10.1039/C0CP02712J

 1.

Time-dependent approaches for the calculation of intersystem crossing rates.
Mihajlo Etinski, Jörg Tatchen and Christel M. Marian
J. Chem. Phys., 134, 154105[1-9] (2011)
DOI: undefined10.1063/1.3575582


Nach oben

2010

13.

Overruling the energy gap law: Fast triplet formation in 6-azauracil.
Mihajlo Etinski and Christel M. Marian
Phys. Chem. Chem. Phys., 12 (48), 15665 - 15671 (2010)

DOI: undefined10.1039/C0CP00106F

12.

Thioxanthone: On the shape of the first absorption band.
Vidisha Rai-Constapel, Martin Kleinschmidt, Susanne Salzmann, Luis Serrano-Andrés and Christel M. Marian
Phys. Chem. Chem. Phys., 12, 9320-9327 (2010)

DOI: undefined10.1039/B925059J

11.

Excited state relaxation dynamics and electronic properties of a quinoid carotenoid.
Evgeny E. Ostroumov, Marc G. Müller, Claas Hundsdörfer, Wilhelm Stahl, Christel M. Marian, and Alfred R. Holzwarth
Chem. Phys., 373, 137-144 (2010)

DOI: undefined10.1016/j.chemphys.2010.04.030

 10.

Ab initio investigation of the methylation and hydration effects on the electronic spectrum of uracil and thymine.
Mihajlo Etinski, and Christel M. Marian
Phys. Chem. Chem. Phys., 12, 4915-4923 (2010)

DOI: undefined10.1039/B925677F

 9.

Theoretical study of the low-lying excited states of β-carotene isomers by a multireference configuration interaction method.
José P. Cerón-Carrasco, Alberto Requena and Christel M. Marian
Chem. Phys., 373, 98-103 (2010)
DOI: undefined10.1016/j.chemphys.2010.02.011

 8.

The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters.
Dmitry Ganyushin, Natalie Gilka, Peter R. Taylor, Christel M. Marian and Frank Neese
J. Chem. Phys., 132, 144111[1-11] (2010)

DOI: undefined10.1063/1.3367718

 7.

A Relativistic four- and two-component generalized-active space coupled cluster.
Lasse K. Sørensen, Timo Fleig and Jeppe Olsen
Z. Phys. Chem., 224, 671-680 (2010)
DOI: undefined10.1524/zpch.2010.6130

 6.

Diphenylhexatrienes as photo-protective agents for ultra-sensitive fluorescence detection.
Daniela Pfiffi, Brigitte A. Bier, Christel M. Marian, Klaus Schaper and Claus A. M. Seidel
J. Phys. Chem. A, 114, 4099-4108 (2010)
DOI: undefined10.1021/jp909033x

 5.

Accurate calculations of the ground state and low-lying excited states of the (RbBa)+ molecular ion, a proposed system for ultracold reactive collisions.
Stefan Knecht, Lasse K. Sørensen, Hans Jørgen Aa. Jensen, Timo Fleig and Christel M. Marian
J. Phys. B: At. Mol. Opt. Phys., 43, 055101[1-10] (2010)

DOI: undefined10.1088/0953-4075/43/5/055101

 4.

Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH.
Stefan Knecht, Hans Jørgen Aa. Jensen and Timo Fleig,
J. Chem. Phys., 132, 014108 (2010)

DOI: undefined10.1063/1.3276157

 3.

QM/MM calculation of solvent effects on absorption spectra of guanine.
Maja Parac, Markus Doerr, Christel M. Marian and Walter Thiel
J Comput Chem., 31, 90-106 (2010)

DOI: undefined10.1002/jcc.21233

 2.

Vibronic coupling in indole: I. Theoretical description of 1La-1Lb interaction and the electronic spectrum.
Christian Brand, Jochen Küpper, David W. Pratt, W. Leo Meerts, Daniel Krügler, Jörg Tatchen and Michael Schmitt
Phys. Chem. Chem. Phys., 12, 4968 (2010)

DOI: undefined10.1039/C001776K

 1.

Vibronic Coupling in indole: II. Investigation of the 1La-1Lb interaction using rotationally resolved electronic spectroscopy
Jochen Küpper, David W. Pratt, W. Leo Meerts, Christian Brand, Jörg Tatchen and Michael Schmitt
Phys. Chem. Chem. Phys., 12, 4980 (2010)

DOI: undefined10.1039/C001778G


Nach oben

2009

17.

Theoretical investigation of the excited states of 2-nitrobenzyl and 4,5-methylendioxy-2-nitrobenzyl caging Groups.
Klaus Schaper, Mihajlo Etinski and Timo Fleig
Photochem. Photobiol., 85, 1075-1081 (2009)
DOI: undefined10.1111/j.1751-1097.2009.00560.x

16.

Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine.
Mihajlo Etinski, Timo Fleig and Christel M. Marian
J. Phys. Chem. A, 113, 11809-11816 (2009)
DOI: undefined10.1021/jp902944a

15.

Influence of the LOV domain on low-lying excited states of flavin: A combined quantum-mechanics/molecular-mechanics investigation.
Susanne Salzmann, Mario R. Silva-Junior, Walter Thiel and Christel M. Marian
J. Phys. Chem. B, 113, 15610-15618 (2009)
DOI: undefined10.1021/jp905599k

14.

Four-component relativistic coupled cluster and configuration interaction calculations on the ground and excited states of the RbYb molecule.
Lasse K. Sørensen, Stefan Knecht, Timo Fleig and Christel M. Marian
J. Phys. Chem. A, 113, 12607-12614 (2009)
DOI: undefined10.1021/jp904914m

13.

The photophysics of alloxazine: A quantum chemical investigation in vacuum and solution.
Susanne Salzmann and Christel M. Marian
Photochem. Photobiol. Sci., 8, 1655-1666 (2009)
DOI: undefined10.1039/B9PP00022D

12.

Photophysical properties of structurally and electronically modified flavin derivatives determined by spectroscopy and theoretical calculations.
Susanne Salzmann, Víctor Martinez-Junza, Silvia E. Braslavsky, Madina Mansurova, Christel M. Marian and Wolfgang Gärtner
J. Phys. Chem. A, 113, 9365-9375 (2009)
DOI: undefined10.1021/jp905724b

11.

Electronic coherence provides a direct proof for energy-level level crossing in photoexcited lutein and β-Carotenoids.
Evgeny Ostroumov, Marc G. Müller, Christel M. Marian, Martin Kleinschmidt and Alfred R. Holzwarth
Phys. Rev. Lett., 103, 108302-108306 (2009)
DOI: undefined10.1103/PhysRevLett.103.108302

10.

Transient spectroscopy of UV excited flavone: Triplet-triplet absorption and comparison with theory.
Gernot Engler, Michael Nispel, Christel M. Marian and Karl Kleinermanns
Chem. Phys. Lett., 473 167-170 (2009)
DOI: undefined10.1016/j.cplett.2009.03.051

 9.

Calculating EPR g-matrices for triplet state molecules from spin-orbit multireference configuration interaction wave functions.
Jörg Tatchen, Martin Kleinschmidt and Christel M. Marian
J. Chem. Phys., 130, 154106[1-17] (2009)
DOI undefined10.1063/1.3115965

 8.

Spin-forbidden transitions in flavone
Christel M. Marian
Spectrochim. Acta A, 73, 1-5 (2009)
DOI: undefined10.1016/j.saa.2009.01.004

 7.

Photophysics of phenalenone: Quantum-mechanical investigation of singlet-triplet intersystem crossing
Martha C. Daza, Markus Doerr, Susanne Salzmann, Christel M. Marian and Walter Thiel
Phys. Chem. Chem. Phys., 11, 1688-1696 (2009)
DOI: undefined10.1039/B815724C

 6.

Spectroscopic properties of phenolic and quinoid carotenoids: A combined theoretical and experimental study.
Christel M. Marian, Sebastian C. Kock, Claas Hundsdörfer, Hans-Dieter Martin, Wilhelm Stahl, Evgeny Ostroumov, Marc G. Müller and Alfred R. Holzwarth
Photochemical & Photobiological Sci., 8, 270-278 (2009)
DOI: undefined10.1039/B814713B

 5.

Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene.
Martin Kleinschmidt, Christel M. Marian, Mirko Waletzke and Stefan Grimme
J. Chem. Phys., 130, 044708[1-11] (2009)
DOI: undefined10.1063/1.3062842

 4.

UV excitation and radiationless deactivation of imidazole.
Mario Barbatti, Hans Lischka, Susanne Salzmann and Christel M. Marian,
J. Chem. Phys., 130, 034305[1-8] (2009)
DOI: undefined10.1063/1.3056197

 3.

Semiclassical on-the-fly computation of the S0 → S1 absorption spectrum of formaldehyde.
Jörg Tatchen and Eli Pollak
J. Chem. Phys., 130, 041103 (2009)
DOI: undefined10.1063/1.3074100

 2.

High-resolution and dispersed fluorescence examination of vibronic bands of tryptamine: Spectroscopic signatures for La/Lb mixing near a conical intersection.
Marcel Böhm, Jörg Tatchen, Daniel Krügler, Karl Kleinermanns, Tracy LeGreve, Timothy S. Zwier and Michael Schmitt
J. Phys. Chem. A, 113, 2456-2466 (2009)
DOI: undefined10.1021/jp810502v

 1.

Rainbow scattering of argon from 2H-W(100).
Eli Pollak and Jörg Tatchen
Phys. Rev. B, 80, 115404 (2009)
DOI: undefined10.1103/PhysRevB.80.115404


Nach oben

2008

22.

Effects of protonation and deprotonation on the excitation energies of lumiflavin
Susanne Salzmann and Christel M. Marian
Chem. Phys. Lett., 463, 400-404 (2008)
DOI: undefined10.1016/j.cplett.2008.08.050

21.

Performance of the DFT/MRCI method on electronic excitation of extended π-systems
Christel M. Marian and Natalie Gilka
J. Chem. Theo. Comp., 4, 1501-1515, (2008)
DOI :undefined10.1021/ct8001738

20.

Reply to „Comment on «Instability of the Al42- 'all-metal aromatic' ion and its implications»“
Daniel Lambrecht, Timo Fleig and Thomas Sommerfeld
J. Phys. Chem. A, ASAP Article
DOI: undefined10.1021/jp803587v

19.

Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: The dark state survives hydration
Matthias Busker, Michael Nispel, Thomas Haeber, Karl Kleinermanns, Mihajlo Etinski and Timo Fleig
Chem. Phys. Chem., 9, 1570-1577 (2008)
DOI: undefined10.1002/cphc.200800111

18.

AIScore - Chemically diverse empirical scoring function employing quantum chemical binding energies of hydrogen-bonded complexes
Stephan Raub, Andreas Steffen, Andreas Kämper and Christel M. Marian
J. Chem. Inf. Model., 48, 1492-1510 (2008)
DOI: undefined10.1021/ci7004669

17.

A direct relativistic four-component multiconfiguration self-consistent-field method for molecules.
Joern Thyssen, Hans Joergen Aa. Jensen and Timo Fleig
J. Chem. Phys., 129, 034109 (2008)
DOI: undefined10.1063/1.2943670

16.

Electron spin-spin coupling from multireference configuration interaction wave functions.
Natalie Gilka, Peter R. Taylor and Christel M. Marian
J. Chem. Phys., 129, 044102[1-19] (2008)
DOI: undefined10.1063/1.2948402

15.

Theoretical spectroscopy and its impact on experiment.
Christel M. Marian, Frank Neese, Bernd Engels, Stefan Grimme, and M. Perić
Chem. Phys., 343(2-3), vii-ix (29 January 2008)
DOI: undefined10.1016/j.

14.

Instability of the Al42- 'all-metal aromatic' ion and its implications.
Daniel Lambrecht, Timo Fleig and Thomas Sommerfeld
J. Phys. Chem. A, 112, 2855-2862 (2008)
DOI: undefined10.1021/jp077377c

13.

Time-reversal symmetry in general coupled cluster theory
Timo Fleig
Phys. Rev. A, 77, 062503 (2008)
DOI: undefined10.1103/PhysRevA.77.062503

12.

The photophysics of flavins: What makes the difference between gas phase and aqueous solution?
Susanne Salzmann, Jörg Tatchen and Christel M. Marian
J. Photochem. Photobio. A: Chemistry, 198, 221-231 (2008)
DOI: undefined10.1016/j.jphotochem.2008.03.015

11.

Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene.
Nemanja Gavrilov, Susanne Salzmann, and Christel M. Marian
Chem. Phys., 349, 269-277 (2008) (special issue in honor of Prof. Hans Lischkas 65th birthday)
DOI: undefined10.1016/j.chemphys.2008.01.060

10.

Spin-orbit coupling in keto-porphyrins.
Martin Kleinschmidt and Christel M. Marian
Chem. Phys. Lett., 458, 190-194 (2008)
DOI: undefined10.1016/j.cplett.2008.04.090

 9.

The photophysics of 7H-adenine: A quantum chemical investigation including spin-orbit effects.
Christel M. Marian, Martin Kleinschmidt and Jörg Tatchen
Chem. Phys., 347, 346-359 (2008)
DOI: undefined10.1016/j.chemphys.2007.08.015

 8.

Large-scale parallel configuration interaction. I. Non-relativistic and scalar-relativistic general active space implementation with application to (Rb-Ba)+.
Stefan Knecht, Hans Joergen Aa. Jensen and Timo Fleig
J. Chem. Phys., 128, 014108 (2008)
DOI: undefined10.1063/1.2805369

 7.

Stepwise conversion of a single source precursor into crystalline AlN by transamination reaction.
Stephan Schulz, Tillmann Bauer, Wilfried Hoffbauer, Jörn Schmedt auf der Günne, Markus Doerr, Christel M. Marian and, Wilfried Assenmacher
J. Sol. State Chem., 181, 530-538 (2008)
DOI: undefined10.1016/j.jssc.2007.12.026

 6.

Singlet and triplet excited states and intersystem crossing in free-base porphyrin: TDDFT and DFT/MRCI study.
Serhiy Perun, Jörg Tatchen and Christel M. Marian
Chem. Phys. Chem., 9, 282-292 (2008)
DOI: undefined10.1002/cphc.200700509

 5.

A theoretical and experimental study of the double photoionisation of molecular bromine and a new double ionisation mechanism.
Timo Fleig, David Edvardsson, Simon B. Banks, and John H. D. Eland
Chem. Phys., 343, 270-280 (2008)
DOI: undefined10.1016/j.chemphys.2007.08.007

 4.

The g-tensor of AlO: Principal problems and first approaches.
Natalie Gilka, Jörg Tatchen and Christel M. Marian
Chem. Phys., 343, 258-269  (2008)
DOI: undefined10.1016/j.chemphys.2007.09.020

 3.

Ultrafast dynamics in thiophene investigated by femtosecond pump probe photoelectron spectroscopy and theory.
Rainer Weinkauf, L. Lehr, E.W. Schlag, Susanne Salzmann and Christel M. Marian
Phys. Chem. Chem. Phys., 10, 393-404 (2008)
DOI :undefined10.1039/b710381f

 2.

Excited states of thiophene: Ring opening as deactivation mechanism.
Susanne Salzmann, Martin Kleinschmidt, Jörg Tatchen, Rainer Weinkauf and Christel M. Marian
Phys. Chem. Chem. Phys., 10, 380-392 (2008)
DOI: undefined10.1039/b710380h

 1.

Ab initio spectroscopy and photoinduced cooling of the trans-stilbene molecule.
Jörg Tatchen and Eli Pollak
J. Chem. Phys., 128, 164303 (2008)
DOI: undefined10.1063/1.2895041


Nach oben

2007

 7.

Theoretical investigation of the energies and geometries of photo-excited uranyl(VI) ion: A comparison between wavefunction theory and density functional theory.

Florent Réal, Valérie Vallet, Christel M. Marian and Ulf Wahlgren

J. Chem. Phys., 127, 214302 (2007)

DOI: undefined10.1063/1.2814157

 6.

Intersystem crossing driven by vibronic spin-orbit coupling: A case study on psoralen.

Jörg Tatchen, Natalie Gilka and Christel M. Marian

Phys. Chem. Chem. Phys., 9, 5209-5221 (2007)

DOI: undefined10.1039/b706410a

 5.

Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level.

Timo Fleig, Stefan Knecht and Christof Hättig
J. Phys. Chem. A, 111, 5482-5491 (2007)
DOI: undefined10.1021/jp0669409

 4.

A relativistic 4-component general-order multi-reference coupled cluster method: Initial implementation and application to HBr.

Timo Fleig, Lasse K. Sørensen and Jeppe Olsen

Theo. Chem. Acc., 118, 347-356 (2007)

DOI: undefined10.1007/s00214-007-0265-y

 3.

Quantum chemical investigation of hydrogen-bond strengths and partition into donor and acceptor contributions.

Stephan Raub and Christel M. Marian

J. Comp. Chem., 28, 1503-1515 (2007)

DOI: undefined10.1002/jcc.20673

 2.

The guanine tautomer puzzle: Quantum chemical investigation of ground and excited states. Christel M. Marian
J. Phys. Chem. A, 111, 1545-1553 (2007)
DOI: undefined10.1021/jp068620v

 1.

Reverse Monte Carlo modelling of amorphous Si3B3N7 using scattering and 15N NMR data. Markus Doerr and Christel M. Marian

J. Phy.: Condens. Matter, 19, 056201 (2007)

DOI: undefined10.1088/0953-8984/19/5/056201


Nach oben

2006

 8.

Der Sonderforschungsbereich 663 "Molekulare Antwort nach elektronischer Anregung"

Christel M. Marian and Wilhelm Stahl

Jahrbuch der Heinrich-Heine-Universität Düsseldorf 2005/2006 , 409-417 (2006) Artikel

 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.

Timo Fleig, Hans Joergen Aa. Jensen, Jeppe Olsen and Lucas Visscher

J. Chem. Phys., 124 (10), 104106 (2006)
DOI: undefined10.1063/1.2176609

 6.

Fully automated flexible docking of ligands into flexible synthetic receptors using forward and inverse docking strategies.

Andreas Kämper, Joannis Apostolakis, Matthias Rarey, Christel M. Marian and Thomas Lengauer

J. Chem. Inf. Model., 46 (2), 903-911 (2006)
DOI: undefined10.1021/ci050467z

 5.

Electronically excited states of tryptamine and its microhydrated complex.

Michael Schmitt, Robert Brause, Christel M. Marian, Susanne Salzmann and W. Leo Meerts

J. Chem. Phys., 125, 124309 (2006)
DOI: undefined10.1063/1.2354494

 4.

The 15N chemical shifts in mixed NB2Si and NBSi2 environments of Si3B3N7 – a theoretical investigation.

Markus Doerr and Christel M. Marian

Solid State Nucl. Magn. Reson., 30, 16-28 (2006)

DOI: undefined10.1016/j.ssnmr.2005.12.003

 3.

The UV/VIS spectrum of potassium heptacyanovanadate(III): A theoretical multi-reference configuration interaction study combined with low-temperature experiments.

Volker Schmid, Rolf Linder and Christel M. Marian
Eur. J. Inorg. Chem., 1588-1593 (2006)

DOI: undefined10.1002/ejic.200500712

 2.

Vibronic absorption, fluorescence and phosphorescence spectra of psoralen: A quantum chemical investigation.

Jörg Tatchen and Christel M. Marian

Phys. Chem. Chem. Phys., 8 , 2133-2144 (2006)

DOI: undefined10.1039/b518436c

 1.

Spock.CI: A multireference spin-orbit configuration interaction method for large molecules.

Martin Kleinschmidt, Jörg Tatchen and Christel M. Marian

J. Chem. Phys., 124, 124101 (2006)
DOI: 10.1063/1.2173246


Nach oben

2005

10.

Quantum chemical investigation of the electronic spectra of the keto, enol, and keto-imine tautomers of cytosine.

Katarina Tomic, Jörg Tatchen and Christel M. Marian

J. Phys. Chem. A, 109 (37) 8410-8418 (2005)
DOI: undefined10.1021/jp051510o

 9.

Spin-orbit resolved static polarizabilities of group 13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations.

Timo Fleig

Phys. Rev. A, 72, 052506 (2005)
DOI: 10.1103/PhysRevA.72.052506

 8.

The electronic spectrum of protonated adenine: Theory and experiment.

Christel M. Marian, Dirk Nolting and Rainer Weinkauf

Phys . Chem. Chem. Phys., 7, 3306-3316 (2005)
DOI: undefined10.1039/B507422C

 7.

Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformation.

Frank Neese, Alexander Wolf, Timo Fleig, Markus Reiher and Bernd Artur Hess

J. Chem Phys., 122, 204107 (2005)
DOI: undefined10.1063/1.1904589

 6.

Tautomers and electronic states of jet-cooled 2-aminopurine investigated by double resonance spectroscopy and theory.

Kai A. Seefeld, Christian Plützer, Dennis Löwenich, Thomas Häber, Rolf Linder, Karl Kleinermanns, Jörg Tatchen and Christel M. Marian

Phys. Chem. Chem. Phys., 7, 3021 - 3026 (2005)
DOI: undefined10.1039/B505954B

 5.

Molecular design of two sterol 14α-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole.

Bernd Rupp, Stephan Raub, Christel M. Marian and Hans-Dieter Höltje
J. Comput.-Aid. Mol. Des., 19, 149-163 (2005)
DOI: undefined10.1007/s10822-005-3692-7

 4.

Carboborosilazane ceramics: Initial reactions between TSDE and methylamine - a combined quantum chemical and first principles molecular dynamics study.

Silke Reinhardt and Christel M. Marian
J. Non-Cryst. Solids, 351, 1113-1120 (2005)
DOI: undefined10.1016/j.jnoncrysol.2005.01.025

 3.

Large-scale correlation calculations in the framework of the spin-free dirac formalism: The Au2 molecule revisited.

Timo Fleig and Lucas Visscher

Chem Phys., 311, 113-120 (2005)
DOI: undefined10.1016/j.chemphys.2004.10.003

 2.

Efficient generation of matrix elements for one-electron spin-orbit operators.

Martin Kleinschmidt and Christel M. Marian
Chem. Phys., 311, 71-79 (2005)
DOI: undefined10.1016/j.chemphys.2004.10.025

 1.

A new pathway for the rapid decay of electronically excited adenine.

Christel M. Marian

J. Chem. Phys., 122, 104314 (2005)
DOI: undefined10.1063/1.1861452


Nach oben

2004

 4.

Photochemie und Photophysik auf dem Computer - Brauchen wir noch Experimente?

Christel M. Marian

undefinedJahrbuch der Heinrich-Heine-Universität Düsseldorf 2003 , 175-193 (2004)

 3.

Electronic excitation spectra and singlet-triplet coupling in psoralens and its sulfur and selenium analogs.

Jörg Tatchen, Martin Kleinschmidt and Christel M. Marian
J. Photochem. Photobiol. A, 167, 201-212 (2004)
DOI: undefined10.1016/j.jphotochem.2004.05.026

 2.

Protonation effect on the electronic spectrum of tryptonphan in the gas phase.

Dirk Nolting, Christel M. Marian and Rainer Weinkauf

Phys. Chem. Chem. Phys., 6, 2633-2640 (2004)
DOI: undefined10.1039/B316669D

 1.

Dirac04, a relativistic ab initio electronic structure program.
Release DIRAC04.0 (2004)

written by H. J. Aa. Jensen, T. Saue, and L. Visscher, with contributions from V. Bakken, E. Eliav, T. Enevoldsen, T. Fleig, O. Fossgaard, T. Helgaker, J. Laerdahl, C. V. Larsen, P. Norman, J. Olsen, M. Pernpointner, J. K. Pedersen, K. Ruud, P. Salek, J. N. P. van Stralen, J. Thyssen, O. Visser, and T. Winther.


Nach oben

2003

13.

Tris(pyrazolyl)methanesulfonates: More than just analogues of tris(pyrazolyl)borate ligands; N,N,N-, N,N,O-, and other coordination modes.

Wolfgang Kläui, Michale Berghahn, Walter Frank, Guido J. Reiß,Thomas Schönherr, Gerd Rheinwald and Heinrich Lang

Eur. J. Inorg. Chem.,11, 2059-2070 (2003)
DOI: undefined10.1002/ejic.200200604

12.

Charged-particle empirical potential for boron nitrides, silicon nitrides, and borosilazane ceramics: derivation of parameters and probing of capabilities.

Marcus Gastreich, Julian D. Gale and Christel M. Marian

Phys. Rev. B, 68, 094110 (2003
DOI: undefinedundefined10.1103/PhysRevB.68.094110

11.

Angular Overlap Model.

Thomas Schönherr, Michael Atanasov and Heribert Adamsky
Comprehensive Coordination Chemistry - II, 2, 443-455 (2003)
DOI: undefined10.1016/B0-08-043748-6/01052-5

10.

AOMX: Angular Overlap Model Computations.
H. Adamsky, M. Atanasov and Thomas Schönherr

Comprehensive Coordination Chemistry - II, 2, 661-664 (2003)
DOI: undefined10.1016/B0-08-043748-6/01053-7

 9.

Electric properties of the hydrogen iodide: Reexamination of correlation and relativistic effects.
Miroslav Ilias, Vladimir Kelloe, Timo Fleig and Miroslav Urban

Theoret Chem Acc., 110, 176-184 (2003)
DOI: undefined10.1007/s00214-003-0478-7

 8.

Calculation of potential energy curves for Rb2 including relativistic effects.
David Edvardsson, Sten Lunell and Christel M. Marian

Mol. Phys., 101, 2381-2389 (2003)
DOI: undefined10.1080/0026897031000121307

 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.
Timo Fleig, Jeppe Olsen and Lucas Visscher
J. Chem Phys., 119, 2963 (2003)
DOI: undefined10.1063/1.1590636

 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.

Scott Brownridge, Friedrich Grein, Jörg Tatchen, Martin Kleinschmidt and Christel M. Marian

J. Chem. Phys., 118, 9552-9562 (2003)
DOI: undefined10.1063/1.1569243

 5.

Quantum chemical investigation of spin-forbidden transitions in dithiosuccinimide.

Jörg Tatchen, Martin Kleinschmidt, Christel M. Marian, Maja Parac and Stefan Grimme

Z. Phys. Chem. 217, 205-230 (2003)
DOI: undefined10.1524/zpch.217.3.205.20464

 4.

Spin-orbit and vibronic coupling effects in open-shell molecules: The link between theory and experiment.
Christel M. Marian, Miljenko Peric, Bernd Engels, Miroslav Urban and J.M. Brown
in: Interaction in Molecules - Electronic and Steric Effects, ed. by S.D. Peyerimhoff, Wiley-VCH, Weinheim, pp. 132-192 (2003)

 3.

Ab initio study of the vibronic and spin-orbit structure in the X 2Π electronic state of CCCH.

Miljenko Peric, Milena Mladenovic, K. Tomić, and Christel M. Marian

J. Chem. Phys. 118, 4444-4451 (2003)
DOI: undefined10.1063/1.1543155

 2.

Intermolecular dispersion energies from time-dependent density functional theory

Andreas Heßelmann and Georg Jansen
Chem. Phys. Letters 367, 778 (2003)
DOI: undefined10.1016/S0009-2614(02)01796-7

 1.

OPEP: A Tool for the Optimal Partitioning of Electric Properties

János G. Angyan, Chritophe Chipot, François Dehez, Christopf Hättig, Georg Jansen and Claude Millot

J. Comp. Chem. 24, 997 - 1008 (2003)
DOI: undefined10.1002/jcc.10236


Nach oben

2002

12.

Electronic excitation and singlet-triplet coupling in uracil tautomers and uracil-water complexes.

Christel M. Marian, F. Schneider, Martin Kleinschmidt and Jörg Tatchen

Eur. Phys. J. D, 20, 357-367 (2002)
undefinedSpringer Link

11.

Modeling Si/B/N/(C) Ceramic Materials.

Marcus Gastreich, Silke Reinhardt, Markus Doerr and Christel M. Marian
in: NIC-Symposium 2001, NIC-Series Vol. 9, H. Rollnik and D. Wolf (Editors), Forschungszentrum Jülich, pp. 123-134 (2002)

undefinedAbstract

10.

Quantum chemical investigation of initial reactions between the molecular precursor TADB and ammonia I: Gas phase reactions.

Silke Reinhardt, Marcus Gastreich and Christel M. Marian
J. Phys. Chem. A, 106, 4205-4216 (2002)

DOI: undefined10.1021/jp014270v

 9.

Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations and application to thiophene.
Martin Kleinschmidt, Jörg Tatchen and Christel M. Marian
J. Comp. Chem., 23, 824-833 (2002)
DOI: undefined10.1002/jcc.10064

 8.

Kramers-type splitting in the X 2Π and a 4Σ- states of CH and CD calculated in a Hund's case (a) basis.

Martin Kleinschmidt, Timo Fleig and Christel M. Marian
J. Mol. Spectrosc., 211, 179-188 (2002)
DOI: undefined10.1006/jmsp.2001.8502

 7.

Structure analyses of Ba-silicate glasses: A collaborative study.

Hartmut Schlenz, Armin Kirfel, Klaus Schulmeister, N. Wartner, W. Mader, W. Raberg, K. Wandelt, C. Oligschleger, S. Bender, R. Franke, J. Hormes, W. Hoffbauer, V. Lansmann, M. Jansen, N. Zotov, C. M. Marian, H. Putz and J. Neuefeind

J. Non-Cryst. Solids, 297, 37-54 (2002)
DOI: undefined10.1016/S0022-3093(01)00922-X

 6.

Electric dipole polarizabilities of the halogen atoms in 2P1/2 and 2P3/2 states: Scalar relativistic and two-component configuration-interaction calculations.

Timo Fleig and Andrzej Sadlej
Phys. Rev. A 65, 032506 (2002)

DOI: undefined10.1103/PhysRevA.65.032506

 5.

Spectroscopic and quantum chemical study on electronic and geometric properties of free and embedded dithizone molecules.

Thomas Schönherr, Rolf Linder, Ulrike Rosellen and Volker Schmid

Int. J. Qua. Chem., 86, 90-99, (2002)
DOI: undefined10.1002/qua.1609

 4.

Optical investigations of alkali metal thiomanganates(II) containing isolated complexes as well as chain and planar structures.

Ulrike Rosellen and Hans-Herbert Schmidtke

Inorg. Chem., 41, 856-863, (2002)
DOI: undefined10.1021/ic010333c

 3.

Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory.

Andreas Heßelmann and Georg Jansen

Chem. Phys. L., 362, 319-325, (2002)
DOI: undefined10.1016/S0009-2614(02)01097-7

 2.

First-order intermolecular interaction energies from Kohn-Sham orbitals.

Andreas Heßelmann and Georg Jansen
Chem. Phys. L., 357, 464-470, (2002)
DOI: undefined10.1016/S0009-2614(02)00538-9

 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.

Mihail Atanasov and Thomas Schönherr

J. Mol. Struc. (THEOCHEM), 592, 79-93, (2002)
DOI: undefined10.1016/S0166-1280(02)00229-4


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2001

 8.

Spin-orbit coupling in molecules.

Christel M. Marian

in: Reviews in Computational Chemistry, ed. by K. Lipkowitz and D. Boyd, Wiley-VCH, Weinheim, 17, 99-204 (2001)

undefinedAbstract

 7.

Der Einfluss eines Ammoniaküberschusses auf den Mechanismus der Reaktion von Bortrichlorid mit Ammoniak -  eine Ab-initio-Moleküldynamik-Untersuchung.

Silke Reinhardt, Christel M. Marian und Irmgard Frank

Angew. Chemie, 113, 3795-3797 (2001)
DOI: undefined10.1002/1521-3757(20011001)113:19<3795::AID-ANGE3795>3.0.CO;2-W
The influence of excess ammonia on the mechanism of the reaction of boron trichloride with ammonia - An ab initio molecular dynamics study.

Silke Reinhardt, Christel M. Marian and Irmgard Frank

Angew. Chemie Int. Ed. Engl., 40, 3683-3685 (2001)
DOI: undefined10.1002/1521-3773(20011001)40:19<3683::AID-ANIE3683>3.0.CO;2-Q

 6.

Ab initio study of the vibronic spectrum in the X2Π electronic state of HCCS.

Miljenko Peric, Christel M. Marian and Sigrid D. Peyerimhoff

J. Chem. Phys., 114, 6086-6099 (2001)
DOI: undefined10.1063/1.1355017

 5.

The Generalized Active Space (GAS) concept for the relativistic treatment of electron correlation: I. Kramers-restricted two-component interaction.

Timo Fleig, Jeppe Olsen and Christel M. Marian
J. Chem. Phys., 114, 4775-4790 (2001)
DOI: 10.1063/1.1349076

 4.

The photophysics of pyranthione: A theoretical investigation focussing on spin-forbidden transitions.

Jörg Tatchen, Mirko Waletzke, Christel M. Marian and Stefan Grimme
Chem. Phys,. 264, 245-254 (2001)
DOI: undefined10.1016/S0301-0104(01)00243-9

 3.

Quantitative structure-property relationships in boron nitrides: The 15N- and 11B chemical shifts.

Christel M. Marian and Marcus Gastreich

Solid State NMR, 19, 29-44 (2001)
DOI: undefined10.1006/snmr.2000.0020

 2.

Comment on: Using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions.
Georg Jansen und Andreas Heßelmann
J. Phys. Chem. A, 105, 11156 - 11157 (2001)
DOI: undefined10.1021/jp0112774

 1.

A quantitative measure of bond polarity from the electron localization function and the theory of atoms in molecules.

Stephan Raub und Georg Jansen
Theor. Chem. Acc., 106, 223 - 232 (2001)
DOI: undefined10.1007/s002140100268


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2000

11.

Simulation of the solid state spectra of aminodichloroborane and ammonia boron trichloride.

Silke Reinhardt, Marcus Gastreich and Christel M. Marian

Z. allg. anorg. Chemie, 626, 1871-1880 (2000)
DOI: undefined10.1002/1521-3749(200009)626:9<1871::AID-ZAAC1871>3.0.CO;2-W

10.

Empirical two-body potential for solid silicon nitride, boron nitride and borosilazane modifications.
Christel M. Marian, Marcus Gastreich and Julian D. Gale
Phys. Rev. B,  62, 3117-3124 (2000)
DOI: undefined10.1103/PhysRevB.62.3117

 9.

Ground and excited states of PtCH2+: Assessment of the no-pair Douglas-Kroll ab initio model potential method.

Frank Rakowitz, Christel M. Marian and Bernd Schimmelpfennig

Phys. Chem. Chem. Phys., 2, 2481-2488 (2000)
DOI: undefined10.1039/b000874p

 8.

Reactions in the initial stage of the CVD of BN - A quantum chemical investigation.

Silke Reinhardt, Marcus Gastreich and Christel M. Marian

Phys. Chem. Chem. Phys., 2, 955-963 (2000)
DOI: undefined10.1039/a908247f

 7.

A systematic theoretical study of molecular Si/N, B/N, and Si/N/B compounds and parameterisation of a force-field for molecules.

Christel M. Marian and Marcus Gastreich

J. Molec. Struct: (Theochem), 506, 107-129 (2000)
DOI: undefined10.1016/S0166-1280(00)00406-1

 6.

Relativistic effects in the calculation of electronic energies.

B.A. Heß and Christel M. Marian

in: Computational Molecular Spectroscopy, ed. by P. Jensen and P. R. Bunker, John Wiley & Sons, Sussex, pp. 169-219 (2000)

 5.

MOLCAS Version 5. K.
Andersson, M. Barysz, A. Bernhardsson, M.R.A. Blomberg, D.L. Cooper, T. Fleig, M.P Fuelscher, C. de Graaf, B.A. Hess, G. Karlstroem, R. Lindh, P.-AA. Malmqvist, P. Neogrady, J. Olsen, B.O. Roos, A.J Sadlej, M. Schuetz, B. Schimmelpfennig, L. Seijo, L. Serrano-Andres, P.E.M. Siegbahn, J. Staalring, T. Thorsteinsson, V. Veryazov and P.-O. Widmark;
Lund University, Sweden (2000)

 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.

Martin Torheyden und Georg Jansen
Theor. Chem. Acc., 104, 370 - 384 (2000)
DOI: undefined10.1007/s002140000152

 3.

Convergence of multipole expanded intermolecular interaction energies for Gauss-type-function and Slater-type-function basis sets.

Georg Jansen
Theor. Chem. Acc., 104,  499 - 506 (2000)
DOI: undefined10.1007/s002140000178

 2.

First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals.
Andreas Heßelmann und Georg Jansen
J. Chem. Phys., 112, 6949 - 6952 (2000)
DOI: undefined10.1063/1.481309

 1.

Transformation properties of spheroidal multipole moments and potentials.

Georg Jansen
J. Phys. A: Math. Gen., 33,1375 - 1394 (2000)
PII: undefinedS0305-4470(00)09405-1


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1999

 8.

Empirical potential for borosilazane ceramics.

Marcus Gastreich, Julian Gale and Christel M. Marian

in: Physics of Glasses: Structure and Dynamics ed. by P. Jund and R. Jullien, American Institute of Physics, New York, pp. 237-242 (1999)
DOI: undefined10.1103/PhysRevB.62.3117

 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.

Frank Rakowitz, Christel M. Marian and Luis Seijo

J. Chem. Phys., 111, 10436-10443 (1999)
DOI: undefined10.1063/1.480398

 6.

On the performance of approximate spin-orbit Hamiltonians in light conjugated molecules: The fine-structure splitting of HC6H+, NC5H+, and NC4N+.

Jörg Tatchen and Christel M. Marian
Chem. Phys. Lett., 313, 351-357 (1999)
DOI: undefined10.1016/S0009-2614(99)00997-5

 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.
Miljenko Perić, Christel M. Marian and Bernd Engels
Mol. Phys., 97, 731-742 (1999)
DOI: undefined10.1080/00268979909482873

 4.

Molecular precursors to ceramics II: [(Trichlorosilyl)dichloroboryl]ethane: Synthesis and characterization by means of experiment and theory.

Marcus Gastreich, Christel M. Marian, Hardy Jüngermann and Martin Jansen

Eur. J. Inorg. Chem., 75-81 (1999)

DOI: undefined10.1002/(SICI)1099-0682 (199901)

 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.

Frank Rakowitz, Christel M. Marian, Luis Seijo and Ulf Wahlgren

J. Chem. Phys., 110, 3678-3686 (1999)
DOI: undefined10.1063/1.478257

 2.

Molecular properties from coupled-cluster Brueckner orbitals.

Andreas Heßelmann und Georg Jansen

Chem. Phys. Lett., 315, 248 - 256 (1999)
DOI: undefined10.1016/S0009-2614(99)01251-8

 1.

Molecular dynamics simulation of liquid CCl4 with a new polarizable potential model.
Jean-Christophe Soetens, Georg Jansen und Claude Millot
Mol. Phys., 96, 1003 - 1012 (1999)
DOI: undefined10.1080/00268979909483042


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