• F. Hofbauer and I. Frank,
  CPMD simulation of a bimolecular chemical reaction: nucleophilic attack of a disulfide bond under mechanical stress
  Chem. Eur. J., 18, 16332 (2012)
  
  
 
• J. Friedrichs, D.J. Coughtrie and I. Frank,
  First-principles simulation of a photoinduced carbocation formation
  Chem. Phys., 402, 69 (2012)
  
  
   
• F. Hofbauer and I. Frank,
  Electrolysis of water in the diffusion layer: first-principles molecular dynamics simulation
  Chem. Eur. J., 18, 277 (2012)

2011

 
• E.M. Lupton and I. Frank,
  Mechanically induced chemistry: first principles simulation
  in Chemical Modelling, ed Michael Springborg, RSC Cambridge (2011)
  
  
 
• M. Schulte and I. Frank,
  Car-Parrinello simulations of prussian blue: structure, dynamics and electronic properties
  J. Phys. Chem. C, 115, 13560 (2011)

2010

 
• J. Friedrichs, M. Lüßmann and I. Frank,
  Conservation of orbital symmetry can be circumvented in mechanically induced reactions
  ChemPhysChem, 11, 3339 (2010) 
  
   
• 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)

2009

• 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)

2008

• 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)

2007

• 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)

2006

• 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)

2005

• 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)

2004

• 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)

2003

• 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)

2002

• 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)

2001

• 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)

2000

• I. Frank,
   Ab initio simulation of radical reactions in the atmosphere
   J. Inf. Recording, 25, 137 (2000)

1999

• 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)

1998

• 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)

1996

• 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)

1995

• 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)

1994

• 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)