Publikationen
- 2000, 2001 - 2005, 2006 - heute- J. Friedrichs, M. Lüßmann und I. Frank,
Conservation of Orbital Symmetry can be Circumvented in Mechanically Induced Reactions
ChemPhysChem, accepted
- M. Schulte und I. Frank,
Restricted open-shell Kohn-Sham theory: N unpaired electrons
Chem. Phys., 373, 283 (2010)
- S. Rössle, J. Friedrichs und I. Frank,
The Formation of DNA Photodamage: The Role of Exciton Localization
ChemPhysChem, 11, 2011 (2010)
- K. Damianos und I. Frank,
Car-Parrinello Molecular Dynamics Study of the Thermal Decomposition of Sodium Fulminate
Chem. Eur. J., 16, 8041 (2010)
- F. Hofbauer und I. Frank,
Disulfide Bond Cleavage: A Redox Reaction Without Electron Transfer
Chem. Eur. J., 16, 5097 (2010)
- I. Frank und J. Friedrichs,
Mechanostereochemistry: Breaking the rules
Nature Chem., 1, 264 (2009)
- J. Friedrichs und I. Frank,
Mechanism of Electrocyclic Ring-Opening of Diphenyloxirane: 40 Years after Woodward and Hoffmann
Chem. Eur. J., 15, 10825 (2009)
- I. Frank und F. Hofbauer,
Single-molecule mechanics: Breaking bonds at a stretch
Nature Chem., 1, 180 (2009)
- S. C. Rössle und I. Frank,
First-principles simulation of photoreactions in biological systems
Front. Biosci. 14, 4862 (2009)
- E.M. Lupton, F. Achenbach, J. Weis, C. Bräuchle und I. Frank,
Origins of Material Failure in Siloxane Elastomers from First Principles
ChemPhysChem, 10, 119 (2009)
- C. Nonnenberg und I. Frank,
Formation and Decay of Tetrazane Derivatives - A Car-Parrinello Molecular Dynamics Study
Phys. Chem. Chem. Phys., 10, 4383 (2008)
- C. Jung, J. Kirstein, B. Platschek, T. Bein, M. Budde, I. Frank, K. Müllen, J. Michaelis und C. Bräuchle,
Diffusion of Oriented Single Molecules with Switchable Mobility in Networks of Long Unidimensional Nanochannels
J. Am. Chem. Soc., 130, 1638 (2008)
- J. Friedrichs, K. Damianos und I. Frank,
Solving restricted open-shell equations in excited state molecular dynamics simulations
Chem. Phys., 347, 17 (2008)
- I. Frank und K. Damianos,
Excited state dynamics in pyrrole-water clusters:
First-principles simulation
Chem. Phys., 343, 347 (2008)
- S. Grimm, D. Tabatabai, A. Scherer, J. Michaelis und I. Frank,
Chromophore Localization in Conjugated Polymers: Molecular Dynamics Simulation
J. Phys. Chem. B, 111, 12053 (2007)
- E. M. Lupton, F. Achenbach, J. Weis, C. Bräuchle und I. Frank,
Molecular Origins of Adhesive Failure: Siloxane Elastomers Pulled from a Silica Surface
Phys. Rev. B, 76, 125420 (2007)
- I. Frank und K. Damianos,
Restricted Open-Shell Kohn-Sham Theory: Simulation of the Pyrrole Photodissociation
J. Chem. Phys., 126, 125105 (2007)
- E. M. Lupton, F. Achenbach, J. Weis, C. Bräuchle und I. Frank,
Modified Chemistry of Siloxanes under Tensile Stress: Interaction with Environment
J. Phys. Chem. B, 110, 14557 (2006)
- C. Nonnenberg, H. Gaub und I. Frank,
First-Principles Simulation of the Photoreaction of a Capped Azobenzene - The Rotational Pathway Is Feasible
ChemPhysChem, 7, 1455 (2006)
- I. Frank,
Ein Kosmos im Kleinen
Akademie Aktuell, 2/2006, 54 (2006)
- E. Lupton, C. Bräuchle und I. Frank,
Understanding mechanically induced chemical reactions
in NIC Symposium 2006, Eds. G. Münster, D. Wolf, M. Kremer, NIC Series Vol. 32 (2006)
- I. Frank,
87. Bunsen-Diskussionstagung - Mechanisch Induzierte Chemie: Von Festkörpern zu Biosystemen
Bunsenmagazin, 2, 30 (2006)
- I. Frank,
Mechanisch induzierte Chemie: neue Perspektiven auf der Nanometerskala
Angew. Chem., 118, 866 (2006); Angew. Chem. Int. Ed., 45, 852 (2006)
- E.M. Lupton, C. Nonnenberg, I. Frank, F. Achenbach, J. Weis und C. Bräuchle,
Stretching siloxanes: An ab initio molecular dynamics study
Chem. Phys. Lett. 414, 132 (2005)
- S. Grimm, C. Bräuchle und I. Frank,
Light-driven unidirectional rotation in a molecule: ROKS simulation
ChemPhysChem, 6, 1943 (2005)
- I. Frank, A. Hammerl, T.M. Klapötke und C. Nonnenberg,
Processes during the hypergolic ignition between monomethylhydrazine (MMH) and dinitrogen tetroxide (N2O4) in rocket engines
Propellants, Explosives, Pyrotechnics, 30, 44 (2005)
- C. Nonnenberg, C. Bräuchle und I. Frank,
Restricted open-shell Kohn-Sham theory for pi-pi* transitions: III. dynamics of aggregates
J. Chem. Phys., 122, 014311 (2005)
- U. Röhrig, L. Guidoni, A. Laio, I. Frank und U. Röthlisberger,
A molecular spring for vision
J. Am. Chem. Soc., 126, 15328 (2004)
- C. Nonnenberg, I. Frank und T. Klapötke,
Die ultraschnelle Kaltreaktion im Treibstoffgemisch Monomethylhydrazin/Distickstofftetroxid: CPMD-Simulation
Angew. Chem., 116, 4686 (2004); Angew. Chem. Int. Ed., 43, 4586 (2004)
- I. Frank,
First principles Simulations on the Nanoscale
inSiDE, 2, 6 (2004)
- U.F. Röhrig, S. Grimm, I. Frank, L. Guidoni, A. Laio und U. Röthlisberger,
QM/MM simulation of the first step of vision
in High Performance Computing in Science and Engineering 2003 - Transactions of the Second Joint HLRB and KONWIHR Result and Reviewing Workshop, Springer (2004)
- U.F. Röhrig, I. Frank, J. Hutter, A. Laio, J. VandeVondele und U. Röthlisberger,
QM/MM Car-Parrinello molecular dynamics study of the solvent effectson the ground state and on the excited singlet state of acetone in water
ChemPhysChem, 4, 1177 (2003)
- C. Nonnenberg, S. Grimm und I. Frank,
Restricted open-shell Kohn-Sham theory for pi-pi* transitions. II. Simulation of photochemical reactions
J. Chem. Phys., 119, 11585 (2003)
- S. Grimm, C. Nonnenberg und I. Frank,
Restricted open-shell Kohn-Sham theory for pi-pi* transitions. I. Polyenes, cyanines, and protonated imines
J. Chem. Phys., 119, 11574 (2003)
- U.F. Röhrig, U. Troppmann und I. Frank,
Organic chromophores under tensile stress
Chem. Phys., 289, 381 (2003)
- I. Frank,
Chemische Reaktionen "on the fly"
Angew. Chem., 115, 1607 (2003); Angew. Chem. Int. Ed., 42, 1569 (2003)
- D. Aktah und I. Frank,
Breaking bonds by mechanical stress: When do electrons decide for the other side?
J. Am. Chem. Soc., 124, 3402 (2002)
- U.F. Röhrig, C. Nonnenberg, I. Frank, L. Guidoni und U. Röthlisberger,
QM/MM study of rhodopsin
in High Performance Computing in Science and Engineering 2002 - Transactions of the First Joint HLRB and KONWIHR Result and Reviewing Workshop, Springer (2002)
- I. Frank,
Dynamik jenseits des Nanobereichs: Chemische Reaktivität als quantenmechanisches Phänomen
Einsichten, 2 (2002)
- S. Reinhardt, C. Marian und I. Frank,
Der Einfluss eines Ammoniaküberschusses auf den Mechanismus der Reaktion von Bortrichlorid mit Ammoniak - eine Ab-initio-Moleküdynamik-Untersuchung
Angew. Chem., 113, 3795 (2001); Angew. Chem. Int. Ed., 40, 3683 (2001)
- U.F. Röhrig und I. Frank,
First-principles molecular dynamics study of a polymer under mechanical stress
J. Chem. Phys., 115, 8670 (2001)
- I. Frank,
Excited State Molecular Dynamics
Invited Review, SIMU Newsletter, 3, 63 (2001)
- C. Molteni, I. Frank und M. Parrinello,
Modelling Photoreactions in Proteins by Density Functional Theory
Comput. Mater. Science, 20, 311 (2001)
- I. Frank,
Ab Initio Simulation of Radical Reactions in the Atmosphere
J. Inf. Recording, 25, 137 (2000)
- C. Molteni, I. Frank und M. Parrinello,
An Excited State Density Functional Theory Study of the Rhodopsin Chromophore
J. Am. Chem. Soc., 121, 12177 (1999)
- I. Frank, D. Marx und M. Parrinello,
First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal
J. Phys. Chem. A, 103, 7341 (1999)
- I. Frank, M. Parrinello und A. Klamt,
Insight into Chemical Reactions from First-Principles Simulations: The Mechanism of the Gas-Phase Reaction of OH Radicals with Ketones
J. Phys. Chem. A, 102, 3614 (1998)
- I. Frank, J. Hutter, D. Marx und M. Parrinello,
Molecular Dynamics in Low-Spin Excited States
J. Chem. Phys., 108, 4060 (1998)
- I. Frank, S. Grimme und S.D. Peyerimhoff,
Quantum Chemical Investigations of the Thermal and Photoinduced Proton-Transfer Reactions of 2-(2',4'-Dinitrobenzyl)pyridine
J. Chem. Phys., 100, 16187 (1996)
- I. Frank, D. Marx und M. Parrinello,
Structure and electronic properties of quinizarin chemisorbed on alumina
J. Chem. Phys., 104, 8143 (1996)
- I. Frank, S. Grimme, M. v. Arnim und S.D. Peyerimhoff,
The Solvent Shift in the n-pi* Excitation of CH2O*nH2O: An MRDCI-Investigation using Effective Potentials for the Representation of the Water Molecules
Chem. Phys., 199, 145 (1995)
- I. Frank, D. Marx und M. Parrinello,
First Principles Investigation of Quinizarin Chemisorbed on alpha-Al203
J. Am. Chem. Soc., 117, 8037 (1995)
- I. Frank, S. Grimme, S.D. Peyerimhoff, B. Sauter und C. Bräuchle,
Theoretical Investigation of the Relation of Hole-Burning Properties and the Electronic Structure of Chemisorbed Dyes
J. Chem. Phys., 103, 219 (1995)
- I. Frank, S. Grimme und S.D. Peyerimhoff,
Ab Initio Study of the Isomerization of Substituted Benzenes and [6]Paracyclophanes to the Dewar Benzene Isomers
J. Am. Chem. Soc., 116, 5949 (1994)
Verantwortlich für diese Seiten: Florian Hofbauer und Irmgard Frank