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

submitted

3.

Internal Heavy Atom Effects on Phenothiazinium Dyes: Enhancement of Intersystem Crossing by Vibronic Spin-Orbit Coupling.
Rodriguez-Serrano, Angela; Rai-Constapel, Vidisha; Daza, Martha; Doerr, Markus; Marian, Christel
J. Phys. Chem. A, submitted
DOI
undefinedAbstract

2.

Reverse Intersystem Crossing in Rhodamines by Near-Infrared Laser Excitation.
Christel M. Marian, Mihajlo Etinski, and Vidisha Rai-Constapel
J. Am. Chem. Soc., submitted
DOI
undefinedAbstract

 1.

On the Molecular Mechanism of Non-Radiative Decay in Nitrobenzene and the Unforseen Challenges this Simple Molecule Holds for Electronic Structure Theory.
Jan-M. Mewes, V. Jovanović, C. M. Marian, and A. Dreuw
Phys. Chem. Chem. Phys., submitted
DOI

undefinedAbstract


2014

 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
undefinedAbstract

 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 (2014)
DOI undefined10.1063/1.4868484
undefinedAbstract

 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
undefinedAbstract

 4.

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

 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
undefinedAbstract

 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 (2014)
DOI undefined10.1021/jp4098233
undefinedAbstract

 1.

Thermal and Solvent Effects on the Triplet Formation in Cinnoline
Mihajlo Etinski, Jörg Tatchen, Christel M. Marian
Phys. Chem. Chem. Phys., 16, 4740-4751 (2014)
DOI undefined10.1039/C3CP53247J
undefinedAbstract

Nach oben


2013

12.

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
undefinedAbstract

11.

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

undefinedAbstract

10.

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
undefinedAbstract

 9.

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
undefinedAbstract

 8.

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
undefinedAbstract

 7.

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 (2013)

DOI undefined10.1021/jp4078739
undefinedAbstract

 6.

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

 5.

Photophysics of Xanthone: A Quantum Chemical Perusal
Vidisha Rai-Constapel, Mihajlo Etinski, Christel Marian
J. Phys. Chem. A, 117, 3935 (2013)
DOI undefined10.1021/jp401755j
undefinedAbstract

 4.

Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions.

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

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

DOI: undefined10.1021/ct300844y

undefinedAbstract

 3.

The Ugi Four-Component Reaction Route to Photoinducible Electron-Transfer Systems.

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

ChemPlusChem, 78, 137 (2013)

DOI undefined10.1002/cplu.201200279

undefinedAbstract

 

 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 (2013)

DOI undefined10.1039/C2CP42859H

undefinedAbstract

 

 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
ChemBioChem 14, 645 (2013)
DOI undefined10.1002/cbic.201200670
undefinedAbstract

Nach oben


Nach oben

2012

 9.

Modelling vibrational coherence in the primary rhodopsin photoproduct.

Oliver Weingart, Marco Garavelli

J. Chem. Phys., 137, 22A523 (2012)

DOI: undefined10.1063/1.4742814

undefinedAbstract

 8.

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

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

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

DOI: undefined10.1039/c2cp41994g

undefinedAbstract

 7.

Cooperating Dinitrogen and Phenyl Rotations in trans-Azobenzene Photoisomerization.

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

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

DOI: undefined10.1021/ct300303s

undefinedAbstract

 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

PhysChemChemPhys 14, 10266 (2012)

DOI: undefined10.1039/C2CP41094J

undefinedAbstract

 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 Maria Marian
Photochem. Photobiol. Sci, 11, 1860 (2012)
DOI: undefined10.1039/C2PP25224D
undefinedAbstract

 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, Michael Schmitt

ChemPhysChem, 13, 3134 (2012)

DOI undefined10.1002/cphc.201200345

undefinedAbstract

 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 Marian

Mol. Phys. 110 2429 (2012)

DOI undefined10.1080/00268976.2012.695030

undefinedAbstract

 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 (2012)
DOI undefined10.1039/c1pp05267e
undefinedAbstract

 1.

Spin–orbit coupling and intersystem crossing in molecules
Christel M. Marian
WIREs Computational Molecular Science, 2, 187 (2012)
DOI undefined10.1002/wcms.83
undefinedAbstract


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 10.1039/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

undefinedAbstract

 6.

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
10.1039/C0CP02712J
undefinedAbstract

 5.

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
10.1002/cphc.201001083
undefinedAbstract

 4.

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 10.1016/j.molstruc.2011.01.029

 3.

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

 2.

Time-dependent approaches for the calculation of intersystem crossing rates
Mihajlo Etinski, Jörg Tatchen, and Christel M. Marian
J. Chem. Phys., 134, 154105 (2011)
DOI
10.1063/1.3575582
undefinedAbstract

 1.

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
10.1002/cphc.201001068
undefinedAbstract


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., 2010, 12 (48), 15665 - 15671

DOI 10.1039/C0CP00106F
undefinedAbstract

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 10.1039/B925059J
undefinedAbstract

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 10.1016/j.chemphys.2010.04.030
undefinedAbstract

10.

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 (2010)

DOI 10.1063/1.3367718
undefinedAbstract

 9.

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 10.1039/B925677F
undefinedAbstract

 8.

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 (2010)
DOI 10.1016/j.chemphys.2010.02.011
undefinedAbstract

 7.

Relativistic four- and two-component generalized-active space Coupled Cluster.
Lasse K. Sørensen, Timo Fleig, and Jeppe Olsen
Z. Phys. Chem., 224, 999 (2010)
undefinedAbstract

 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(12), 4099 (2010)
DOI 10.1021/jp909033x
undefinedAbstract

 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 (2010)

DOI 10.1088/0953-4075/43/5/055101
undefinedAbstract

 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 10.1063/1.3276157
undefinedAbstract

 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 10.1002/jcc.21233
undefinedAbstract

 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 10.1039/C001776K
undefinedAbstract

 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 10.1039/C001778G
undefinedAbstract


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 10.1111/j.1751-1097.2009.00560.x

undefinedAbstract

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 10.1021/jp902944a
undefinedAbstract

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 10.1021/jp905599k
undefinedAbstract

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)
undefinedAbstract

13.

The photophysics of alloxazine: A quantum chemical investigation in vacuum and solution
Susanne Salzmann, and Christel M. Marian
Photochem. Photobiol. Sci., 2009, 8, 1655 - 1666
DOI 10.1039/B9PP00022D
undefinedAbstract

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 (2009)
undefinedAbstract

11.

Electronic Coherence Provides a Direct Proof for Excited State Level Crossing in Carotenoids
Evgeny Ostroumov, Marc G. Müller, Christel M. Marian, Martin Kleinschmidt, and Alfred R. Holzwarth
Phys. Rev. Lett., 103, 108302 (2009)
DOI 10.1103/PhysRevLett.103.108302
undefinedAbstract

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 10.1016/j.cplett.2009.03.051
undefinedAbstract

 9.

Calculating EPR g-Matrices for Triplet State Molecules from Spin-Orbit Multireference Configuration Interaction Wavefunctions
Jörg Tatchen, Martin Kleinschmidt, and Christel M. Marian
J. Chem. Phys., 130(15), 154106 (2009)
DOI 10.1063/1.3115965
undefinedAbstract

 8.

Spin-Forbidden Transitions in Flavone
Christel M. Marian
Spectrochim. Acta A, 73, 1-5 (2009)
DOI 10.1016/j.saa.2009.01.004
undefinedAbstract

 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 10.1039/B815724C
undefinedAbstract

 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 Sciences, 8, 270-278 (2009)
DOI 10.1039/B814713B
undefinedAbstract

 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 (2009)
DOI 10.1063/1.3062842
undefinedAbstract

 4.

UV excitation and radiationless deactivation of imidazole
Mario Barbatti, Hans Lischka, Susanne Salzmann, and Christel M. Marian,
J. Chem. Phys., 130, 034305 (2009)
DOI 10.1063/1.3056197
undefinedAbstract

 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 10.1063/1.3074100
undefinedAbstract

 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 10.1021/jp810502v
undefinedAbstract

 1.

Rainbow scattering of argon from 2H-W(100)
Eli Pollak and Jörg Tatchen,
Phys. Rev. B 80, 115404 (2009)
DOI 10.1103/PhysRevB.80.115404
undefinedAbstract


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 10.1016/j.cplett.2008.08.050
undefinedAbstract

21.

Performance of the DFT/MRCI Method on Electronic Excitation of Extended π-Systems
Christel M. Marian and Natalie Gilka
J. Chem. Theory Comput., 4, 1501-1515, (2008)
DOI 10.1021/ct8001738
undefinedAbstract

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 10.1021/jp803587v
undefinedAbstract

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 10.1002/cphc.200800111
undefinedAbstract

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 10.1021/ci7004669
undefinedAbstract

17.

A Direct Relativistic Four-Component Multi-Configuration Self-Consistent-Field Method for Molecules.
Joern Thyssen, Hans Joergen Aa. Jensen, and Timo Fleig;
J Chem Phys, 129 034109 (2008)
DOI 10.1063/1.2943670
undefinedAbstract

16.

Electron Spin-Spin Coupling from Multireference Configuration Interaction Wave Functions
Natalie Gilka, Peter R. Taylor, and Christel M. Marian
J. Chem. Phys., 129(4) 044102 (2008)
DOI 10.1063/1.2948402
undefinedAbstract

15.

Theoretical spectroscopy and its impact on experiment
Christel M. Marian, Frank Neese, Bernd Engels, Stefan Grimme, and M. Perić
Chemical Physics, 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(13), (2008) 2855-2862 ;
DOI 10.1021/jp077377c
undefinedAbstract

13.

Time-reversal symmetry in general coupled cluster theory
Timo Fleig
Phys Rev A, 77, 062503 (2008)
DOI 10.1103/PhysRevA.77.062503
undefinedAbstract

12.

The Photophysics of Flavins: What Makes the Difference Between Gas Phase and Aqueous Solution?
Susanne Salzmann, Jörg Tatchen, and Christel M. Marian
Journal of Photochemistry and Photobiology A: Chemistry, 198 (2008) 221-231
DOI 10.1016/j.jphotochem.2008.03.015
undefinedAbstract

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 (2008) 269-277 (special issue in honor of Prof. Hans Lischkas 65th birthday)
DOI 10.1016/j.chemphys.2008.01.060
undefinedAbstract

10.

Spin-Orbit Coupling in Keto-Porphyrins
Martin Kleinschmidt, Christel M. Marian
Chem. Phys. Lett., 458 (2008) 190-194
DOI 10.1016/j.cplett.2008.04.090
undefinedAbstract

 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 (2008) 346-359
DOI 10.1016/j.chemphys.2007.08.015
undefinedAbstract

 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, 128,1 (2008) 014108
undefinedAbstract

 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 (2008) 530-538
DOI 10.1016/j.jssc.2007.12.026
undefinedAbstract

 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
ChemPhysChem 2008, 9, 282-292
DOI 10.1002/cphc.200700509
undefinedAbstract

 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
Chemical Physics 343 (2008) 270-280
DOI 10.1016/j.chemphys.2007.08.007
undefinedAbstract

 4.

The g-tensor of AlO: Principal problems and first approaches
Natalie Gilka, Jörg Tatchen, and Christel M. Marian
Chemical Physics 343 (2008) 258-269
DOI 10.1016/j.chemphys.2007.09.020
undefinedAbstract

 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., 2008, 10, 393-404
DOI 10.1039/b710381f
undefinedAbstract

 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., 2008, 10, 380-392
DOI 10.1039/b710380h
undefinedAbstract

 1.

Ab Initio Spectroscopy and Photoinduced Cooling of the trans-Stilbene Molecule
Jörg Tatchen, and Eli Pollak
J. Chem. Phys., 128, 164303 (2008)
DOI 10.1063/1.2895041
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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 10.1063/1.2814157

undefinedAbstract

 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., 2007, 9, 5209-5221,

DOI 10.1039/b706410a

undefinedAbstract

 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

The Journal of Physical Chemistry A, 111,25 (2007) 5482-5491

undefinedAbstract

 4.

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

Timo Fleig, Lasse K. Sørensen, and Jeppe Olsen

Theo Chem Acc, 118,2 (2007) 347-356

DOI 10.1007/s00214-007-0265-y

undefinedAbstract

 3.

Quantum Chemical Investigation of Hydrogen-Bond Strengths and Partition into Donor and Acceptor Contributions

Stephan Raub, and Christel M. Marian

Journal of Computational Chemistry, 28, 1503-1515, 2007

DOI 10.1002/jcc.20673

undefinedAbstract

 2.

The Guanine Tautomer Puzzle: Quantum Chemical Investigation of Ground and Excited States. Christel M. Marian, J. Phys. Chem. A 2007, 111, 1545-1553,
DOI 10.1021/jp068620v

undefinedAbstract

 1.

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

Journal of Physics: Condensed Matter, 19, 056201 (2007)

DOI 10.1088/0953-8984/19/5/056201

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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)

undefinedAbstract

 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

Journal of Chemical Information and Modeling, 46 (2), 903-911 (2006)

undefinedAbstract

 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)

 4.

The 15N Chemical Shifts in Mixed NB2Si and NBSi2 Environments of Si3B3N7 – A Theoretical Investigation

Markus Doerr and Christel M. Marian

Solid State Nuclear Magnetic Resonance, 30 , 16-28 (2006)

DOI undefined10.1016/j.ssnmr.2005.12.003

undefinedAbstract

 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., 2006 , 1588-1593

DOI undefined10.1002/ejic.200500712
undefinedAbstract

 2.

Vibronic Absorption, Fluorescence, and Phosphorescence Spectra of Psoralen: a Quantum Chemical Investigation

Jörg Tatchen and Christel M. Marian

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

DOI undefined10.1039/b518436c

undefinedAbstract

 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)

undefinedAbstract


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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)

undefinedAbstract

 9.

Spin-orbit resolved static polarizabilities of group 13 atoms. 4-Component relativistic configuration interaction and coupled cluster calculations

Timo Fleig

Phys. Rev. A 72 (2005), 052506

undefinedAbstract

 8.

The electronic spectrum of protonated adenine: theory and experiment

C. M. Marian, D. Nolting, and R. Weinkauf

Phys . Chem. Chem. Phys., 7, 3306-3316 (2005)

undefinedAbstract

 7.

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

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

J. Chem Phys 122,20 (2005) 204107

undefinedAbstract

 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., 2005, 7, 3021 - 3026

undefinedAbstract

 5.

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

B. Rupp, S. Raub, C.M. Marian, and H.-D. Höltje J.

Computer-Aided Design (2005), 19, 149-163

undefinedAbstract

 4.

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

S. Reinhardt and C.M. Marian; J. Non-Cryst. Solids 351 (2005) 1113-1120

undefinedAbstract

 3.

Large-Scale Correlation Calculations in the Framework of the Spin-Free Dirac Formalism. The Au2 Molecule Revisited

T. Fleig and Lucas Visscher

Chem Phys 311, 113-120 (2005)

 2.

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

M. Kleinschmidt, and C.M. Marian;
Chem. Phys. 311, 71-79 (2005)

 1.

A new pathway for the rapid decay of electronically excited adenine

C.M. Marian

J. Chem. Phys. 122, 104314 (2005)


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2004

 4.

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

C. 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

J. Tatchen, M. Kleinschmidt, and C.M. Marian
J. Photochem. Photobiol. A, 167 (2004) 201-212

undefinedAbstract

 2.

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

Dirk Nolting, Christel Marian, and Rainer Weinkauf

Phys. Chem. Chem. Phys., 6, (2004) 2633-2640

undefinedAbstract

 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.


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2003

13.

Tris(pyrazolyl)methanesulfonates: More Than Just Analogues of Tris(pyrazolyl)borate Ligands; N,N,N-, N,N,O-, and Other Coordination Modes

Kläui, W., Berghahn, M., Frank, W., Reiß, G.J., Schönherr, T., Rheinwald, G., Lang, H.;

Eur. J. Inorg. Chem. 2003, 2059-2070
undefinedAbstract

12.

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

M. Gastreich, J.D. Gale, and C.M. Marian

Phys. Rev. B 68, 094110 (2003)

11.

Angular Overlap Model

Schönherr, T., Atanasov, M., Adamsky, H.; Comprehensive Coordination Chemistry - II, Vol. 1, Chapter 8; Computational methods, Modeling and Simulation, Section 2.36; Hrsg.: A.B.P. Lever, Elsevier, , 443-455 (2003).

10.

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

Comprehensive Coordination Chemistry - II, Vol. 1, Chapter 8; Computational methods, Modeling and Simulation, Section 2.52; Hrsg.: A.B.P. Lever, Elsevier, 661-664 (2003).

 9.

Electric properties of the hydrogen iodide: Reexamination of correlation and relativistic effects

Miroslav Ilias, Vladimir Kelloe, T. Fleig, and Miroslav Urban

Theoret Chem Acc, 110 (2003)

undefinedAbstract

 8.

Calculation of potential energy curves for Rb2 including relativistic effects

D. Edvardsson, S. Lunell, and C.M. Marian

Mol. Phys. 101 (2003), 2381-2389

undefinedAbstract

 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.
T. Fleig, Jeppe Olsen, and Lucas Visscher;
J. Chem Phys, 119 (2003), 2963

undefinedAbstract

 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

S. Brownridge, F. Grein, J. Tatchen, M. Kleinschmidt, and C.M. Marian

J. Chem. Phys. 118 (2003), 9552-9562

undefinedAbstract

 5.

Quantum chemical investigation of spin-forbidden transitions in dithiosuccinimide

J. Tatchen, M. Kleinschmidt, C.M. Marian, M. Parac, and S. Grimme

Z. Phys. Chem. 217 (2003), 205-230

undefinedAbstract

 4.

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

 3.

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

M. Peric, M. Mladenovic, K. Tomic, and C.M. Marian

J. Chem. Phys. 118 (2003), 4444-4451.

 2.

Intermolecular dispersion energies from time-dependent density functional theory

A. Heßelmann, G. Jansen
Chem. Phys. Letters 367 (2003) 778

undefinedAbstract

 1.

OPEP: A Tool for the Optimal Partitioning of Electric Properties

J. G. Angyan, C. Chipot, F. Dehez, C. Hättig, G. Jansen, and C. Millot

J. Comp. Chem. 24 (2003) 997 - 1008.


Nach oben

2002

12.

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

C.M. Marian, F. Schneider, M. Kleinschmidt, and J. Tatchen

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

undefinedAbstract

11.

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

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

undefinedAbstract

10.

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

S. Reinhardt, M. Gastreich, and C.M. Marian; J. Phys. Chem. A, 106 (2002) 4205-4216

undefinedAbstract

 9.

Spin-orbit coupling of DFT/MRCI wavefunctions: Method, Test Calculations, and Application to Thiophene. M. Kleinschmidt, J. Tatchen, and C.M. Marian;
J. Comp. Chem. 23 (2002) 824-833

undefinedAbstract

 8.

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

M. Kleinschmidt, T. Fleig, and C.M. Marian,
J. Mol. Spectrosc. 211 (2002) 179-188

undefinedAbstract

 7.

Structure analyses of Ba-silicate glasses: A collaborative study

H. Schlenz, A. Kirfel, K. 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 (2002) 37-54.

 6.

Electric Dipole Polarizabilities of the Halogen Atoms in 2P1/2 and 2P3/2 States: Scalar Relativistic and 2-Component CI Calculations

T. Fleig and Andrzej Sadlej;
Phys. Rev. A 65 (2002) 032506

undefinedAbstract

 5.

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

Schönherr, T., Linder, R., Rosellen, U., Schmid, V.

International Journal of Quantum Chemistry, 86, 90-99, 2002.

 4.

Optical Investigations of Alkali Metal Thiomanganates(II) Containing Isolated Complexes as well as Chain and Planar Structures

Rosellen, U., H.-H. Schmidtke;

Inorganic Chemistry, 41, 856-863, 2002

 3.

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

A. Heßelmann, G. Jansen

Chemical Physics Letters, 362, 319-325, 2002

undefinedAbstract

 2.

First-order intermolecular interaction energies from Kohn-Sham orbitals

A. Heßelmann, G. Jansen;
Chemical Physics Letters, 357, 464-470, 2002

undefined Abstract

 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 States

Atanasov, M., Schönherr, T.

Journal of Molecular Structure (THEOCHEM), 592, 79-93, 2002


Nach oben

2001

 8.

Spin-orbit coupling in molecules

C.M. Marian,

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

undefinedAbstract

 7.

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

S. Reinhardt, C.M. Marian und I. Frank

Angew. Chemie 113 (2001) 3795-3797
The influence of excess ammonia on the mechanism of the reaction of boron trichloride with ammonia -- An ab initio molecular dynamics study

S. Reinhardt, C.M. Marian, and I. Frank

Angew. Chemie Int. Ed. Engl. 40 (2001) 3683-3685.

 6.

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

M. Peric, C.M. Marian, and S.D. Peyerimhoff

J. Chem. Phys. 114 (2001) 6086-6099

undefinedAbstract

 5.

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

T. Fleig, J. Olsen, and C.M. Marian;
J. Chem. Phys. 114 (2001) 4775-4790

undefinedAbstract

 4.

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

J. Tatchen, M. Waletzke, C.M. Marian, and S. Grimme;
Chem. Phys. 264 (2001) 245-254

undefinedAbstract

 3.

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

C.M. Marian and M. Gastreich;

Solid State NMR, 19 (2001) 29-44

undefinedAbstract

 2.

Comment on: Using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions.
G. Jansen und A. Heßelmann;
J. Phys. Chem. A 105 (2001) 11156 - 11157.

 1.

A quantitative measure of bond polarity from the Electron Localization Function and the theory of Atoms in Molecules.

S. Raub und G. Jansen;
Theor. Chem. Acc. 106 (2001) 223 - 232

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2000

11.

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

S. Reinhardt, M. Gastreich, and C.M. Marian;

Z. allg. anorg. Chemie 626 (2000) 1871-1880

undefinedAbstract

10.

An empirical two-body potential for solid silicon nitride, boron nitride, and borosilazane modifications.
C.M. Marian, M. Gastreich, and J.D. Gale;
Phys. Rev. B 62 (2000) 3117-3124.

 9.

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

F. Rakowitz, C.M. Marian and B. Schimmelpfennig

Phys. Chem. Chem. Phys. 2 (2000) 2481-2488.

 8.

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

S. Reinhardt, M. Gastreich, and C.M. Marian;

Phys. Chem. Chem. Phys. 2 (2000) 955-963

undefinedAbstract

 7.

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

C.M. Marian and M. Gastreich;

J. Molec. Struct. (Theochem) 506 (2000) 107-129.

 6.

Relativistic effects in the calculation of electronic energies.

B.A. Heß and C.M. Marian

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

 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.

M. Torheyden und G. Jansen;
Theor. Chem. Acc. 104 (2000) 370 - 384

undefinedAbstract

 3.

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

G. Jansen;
Theor. Chem. Acc. 104 (2000) 499 - 506

undefinedAbstract

 2.

First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals.
A. Heßelmann und G. Jansen;
J. Chem. Phys. 112 (2000) 6949 - 6952

undefinedAbstract

 1.

Transformation properties of spheroidal multipole moments and potentials.

G. Jansen;
J. Phys. A: Math. Gen. 33 (2000) 1375 - 1394

undefinedAbstract


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1999

 8.

Empirical potential for borosilazane ceramics.

M. Gastreich, J. Gale, and C.M. Marian

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

 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,

F. Rakowitz, C.M. Marian, and L. Seijo

J. Chem. Phys. 111 (1999) 10436-10443.

 6.

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

J. Tatchen and C.M. Marian;
Chem. Phys. Lett. 313 (1999) 351-357

undefinedAbstract

 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 M. Peric,

C.M. Marian, and B. Engels; Mol. Phys. 97 (1999) 731-742

 4.

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

M. Gastreich, C.M. Marian, H. Jüngermann, and M. Jansen;

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

 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,

F. Rakowitz, C.M. Marian, L. Seijo, and U. Wahlgren;

J. Chem. Phys. 110 (1999) 3678-3686

 2.

Molecular properties from coupled-cluster Brueckner orbitals.

A. Heßelmann und G. Jansen

Chem. Phys. Lett. 315 (1999) 248 - 256.

 1.

Molecular Dynamics Simulation of liquid CCl4 with a new polarizable potential model.
J.-C. Soetens, G. Jansen und C. Millot; Molec. Phys. 96 (1999) 1003 - 1012.


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