Publications

- 2000, 2001 - 2005, 2006 - today

J. Friedrichs, M. Lüßmann and I. Frank,
Conservation of Orbital Symmetry can be Circumvented in Mechanically Induced Reactions
ChemPhysChem, accepted
M. Schulte and I. Frank,
Restricted open-shell Kohn-Sham theory: N unpaired electrons
Chem. Phys., 373, 283 (2010)
S. Rössle, J. Friedrichs and I. Frank,
The Formation of DNA Photodamage: The Role of Exciton Localization
ChemPhysChem, 11, 2011 (2010)
K. Damianos and I. Frank,
Car-Parrinello Molecular Dynamics Study of the Thermal Decomposition of Sodium Fulminate
Chem. Eur. J., 16, 8041 (2010)
F. Hofbauer and I. Frank,
Disulfide Bond Cleavage: A Redox Reaction Without Electron Transfer
Chem. Eur. J., 16, 5097 (2010)
I. Frank and J. Friedrichs,
Mechanostereochemistry: Breaking the rules
Nature Chem., 1, 264 (2009)
J. Friedrichs and I. Frank,
Mechanism of Electrocyclic Ring-Opening of Diphenyloxirane: 40 Years after Woodward and Hoffmann
Chem. Eur. J., 15, 10825 (2009)
I. Frank and F. Hofbauer,
Single-molecule mechanics: Breaking bonds at a stretch
Nature Chem., 1, 180 (2009)
S. C. Rössle and I. Frank,
First-principles simulation of photoreactions in biological systems
Front. Biosci. 14, 4862 (2009)
E.M. Lupton, F. Achenbach, J. Weis, C. Bräuchle and I. Frank,
Origins of Material Failure in Siloxane Elastomers from First Principles
ChemPhysChem, 10, 119 (2009)
C. Nonnenberg and 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 and 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 and I. Frank,
Solving restricted open-shell equations in excited state molecular dynamics simulations
Chem. Phys., 347, 17 (2008)
I. Frank and 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 and 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 and I. Frank,
Molecular Origins of Adhesive Failure: Siloxane Elastomers Pulled from a Silica Surface
Phys. Rev. B, 76, 125420 (2007)
I. Frank and 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 and I. Frank,
Modified Chemistry of Siloxanes under Tensile Stress: Interaction with Environment
J. Phys. Chem. B, 110, 14557 (2006)
C. Nonnenberg, H. Gaub and 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.M. Lupton, C. Bräuchle and 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,
Mechanically Induced Chemistry: New Perspectives on the Nanoscale
Angew. Chem., 118, 866 (2006); Angew. Chem. Int. Ed., 45, 852 (2006)
E.M. Lupton, C. Nonnenberg, I. Frank, F. Achenbach, J. Weis and C. Bräuchle,
Stretching siloxanes: An ab initio molecular dynamics study
Chem. Phys. Lett. 414, 132 (2005)
S. Grimm, C. Bräuchle and I. Frank,
Light-driven unidirectional rotation in a molecule: ROKS simulation
ChemPhysChem, 6, 1943 (2005)
I. Frank, A. Hammerl, T.M. Klapötke and 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 and 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 and U. Röthlisberger,
A molecular spring for vision
J. Am. Chem. Soc., 126, 15328 (2004)
C. Nonnenberg, I. Frank and T. Klapötke,
Ultrafast Cold Reactions in the Bipropellant Monomethylhydrazine/Nitrogen Tetroxide: CPMD Simulations
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 and 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 and 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 and 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 and 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 and I. Frank,
Organic chromophores under tensile stress
Chem. Phys., 289, 381 (2003)
I. Frank,
Chemical reactions "on the fly"
Angew. Chem., 115, 1607 (2003); Angew. Chem. Int. Ed., 42, 1569 (2003)
D. Aktah and 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 and 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 and I. Frank,
The Influence of Excess Ammonia on the Mechanism of the Reaction of Boron Trichloride with Ammonia - An Ab Initio Molecular Dynamics Study
Angew. Chem., 113, 3795 (2001); Angew. Chem. Int. Ed., 40, 3683 (2001)
U.F. Röhrig and 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 and 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 and M. Parrinello,
An Excited State Density Functional Theory Study of the Rhodopsin Chromophore
J. Am. Chem. Soc., 121, 12177 (1999)
I. Frank, D. Marx and M. Parrinello,
First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal
J. Phys. Chem. A, 103, 7341 (1999)
I. Frank, M. Parrinello and 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 and M. Parrinello,
Molecular Dynamics in Low-Spin Excited States
J. Chem. Phys., 108, 4060 (1998)
I. Frank, S. Grimme and 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 and M. Parrinello,
Structure and electronic properties of quinizarin chemisorbed on alumina
J. Chem. Phys., 104, 8143 (1996)
I. Frank, S. Grimme, M. v. Arnim and 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 and 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 and 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 and 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)

Responsible for these pages: Florian Hofbauer and Irmgard Frank