Publications of the Frank Group


  • Geanne M. R. Boston, Irmgard Frank, Holger Butenschön (2021): Anionic Thia‐Fries Rearrangement at Ferrocene: A Computational and Experimental StudyHelv. Chim. Acta, 104, e2100025 (2021)
    DOI: 10.1002/hlca.202100025
  • N. H. Raad, N. Manavizadeh, I. Frank, and E. Nadimi (2021) (2021): Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles studyAppl. Surf. Sci., 565, 150454 (2021)
    DOI: 10.1016/j.apsusc.2021.150454
  • Ralf C. Büchel, Dominik A. Rudolph, Irmgard Frank (2021): Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distributionInt. J. Quantum Chem., 121, e26555 (2021)
    DOI: 10.1002/qua.26555
  • Ali Kiakojouri, Ebrahim Nadimi, Irmgard Frank (2020): Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Amino Acids and PeptidesMolecules, 25, 5414 (2020)
    DOI: 10.3390/molecules25225415
  • I. Frank (2020): Classical motion of the nuclei in a molecule: A concept without alternativesChem. Select, 5, 1872 (2020)
    DOI: 10.1002/slct.202000066
  • I. Frank (2020): Some simple facts about water: CPMD simulationMol. Phys., 118, e1802074 (2020)
    DOI: 10.1080/00268976.2020.1802074
  • I. Frank und D. Siekmann (2020): First-principles simulation of highly reactive systems: immediacy on a femtosecond time scaleChem. Select, 5, 5019 (2020)
    DOI: 10.1002/slct.202000574
  • I. Frank, S. Genuit, F. Matz und H. Oschinski (2020): Ammonia, water, and hydrogen: Can nuclear motion be described classically?Int. J. Quantum Chem., e26142 (2020), Volume 120, Issue 7
    DOI: 10.1002/qua.26142
  • P. Kraus, D. A. Obenchain, S. Herbers, D. Wachsmuth, I. Frank und J.-U. Grabow (2020): Xe-OCS: relatively straightforward?Phys. Chem. Chem. Phys., 22, 5615 (2020)
    DOI: 10.1039/D0CP00334D
  • I. Frank (2019): Carbon Monoxide Playing Ping Pong with a Proton: The MovieChem. Select, 4, 868 (2019)
    DOI: 10.1002/slct.201803630
  • I. Frank (2019): Ab-initio molecular dynamics simulation of the electrolysis of waste waterChem. Select, 4, 4376 (2019)
    DOI: 10.1002/slct.201900500
  • I. Frank, P. Kraus (2019): Validating additive correction schemes against gradient-based extrapolationsInt.J. Quantum Chem. , 119, e25953 (2019)
    DOI: 10.1002/qua.25953
  • P. Kraus, H. T. Alznauer, I. Frank (2019): Modelling vibrational dissociation of [h_2-HCO]+Chem. Select, 4, 9794 (2019)
    DOI: 10.1002/slct.201902216
  • I. Frank (2018): Ladderenes: The mechanochemistry and the photochemistry of an exciting class of substancesChem. Phys. Lett., 702, 76 (2018)
    DOI: 10.1016/j.cplett.2018.04.058
  • I. Frank and P. Kraus (2018): The tardy dance of molecular orbitalsInt. J. Quantum Chem., 118, e25718 (2018)
    DOI: 10.1002/qua.25718
  • P. Kraus and I. Frank (2018): Density Functional Theory for Microwave Spectroscopy of Noncovalent Complexes: A Benchmark StudyJ. Phys. Chem. A, 122, 4894 (2018)
    DOI: 10.1021/acs.jpca.8b03345
  • P. Kraus and I. Frank (2018): Constrained Chemical Dynamics of CO Dissociation/Hydrogenation on Rh SurfacesChem. Eur. J., 24, 7188 (2018)
    DOI: 10.1002/chem.201705867
  • P. Kraus, D. Obenchain, and I. Frank (2018): Benchmark-Quality Semiexperimental Structural Parameters of van der Waals ComplexesJ. Phys. Chem. A, 122, 1077 (2018)
    DOI: 10.1021/acs.jpca.7b10797
  • I. Frank (2017): A single‐molecule reaction cascade: First‐principles molecular dynamics simulationInt. J. Quantum Chem., 117, e25395 (2017)
    DOI: 10.1002/qua.25395
  • P. Kraus and I. Frank (2017): On the dynamics of H2 adsorption on the Pt(111) surfaceInt. J. Quantum Chem., 117, e25407 (2017)
    DOI: 10.1002/qua.25407
  • I. Frank (2016): Nuclear motion is classicalarXiv: 1605.06954 (2016)
  • I. Frank (2016): The chemistry induced by mechanical loadarXiv: 1605.03441 (2016)
  • I. Frank (2014): On the Classical Description of Nuclear MotionarXiv: 1208.4976 (2013)
  • M.Schulte and I. Frank (2013): Car-Parrinello Simulation of the Reaction ofAluminium with OxygenarXiv: 1208.4969 (2013)
  • T. Alznauer and I. Frank (2013): Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent PotentialFieldarXiv: 1208.4976 (2013)
  • F. Hofbauer and I. Frank (2012): CPMD Simulation of a Bimolecular Chemical Reaction: Nucleophilic Attack of a Disulfide Bond under Mechanical StressChem. Eur. J., 18, 16332 (2012)
    DOI: 10.1002/chem.201202065
  • F. Hofbauer and I. Frank (2012): Electrolysis of Water in the Diffusion Layer: First‐Principles Molecular Dynamics SimulationChem. Eur. J., 18, 277 (2012)
    DOI: 10.1002/chem.201002094
  • J. Friedrichs, D.J. Coughtrie and I. Frank (2012): First-principles simulation of a photoinduced carbocation formationChem. Phys., 402, 69 (2012)
    DOI: 10.1016/j.chemphys.2012.04.003
  • M. Schulte and I. Frank (2011): Car–Parrinello Simulations of Prussian Blue: Structure, Dynamics, and Electronic PropertiesJ. Phys. Chem. C, 115, 13560 (2011)
    DOI: 10.1021/jp1110696
  • F. Hofbauer and I. Frank (2010): Disulfide Bond Cleavage: A Redox Reaction Without Electron TransferChem. Eur. J., 16, 5097 (2010)
    DOI: 10.1002/chem.200902831
  • J. Friedrichs, M. Lüßmann and I. Frank (2010): Conservation of Orbital Symmetry can be Circumvented in Mechanically Induced ReactionsChemPhysChem, 11, 3339 (2010)
    DOI: 10.1002/cphc.201000460
  • K. Damianos and I. Frank (2010): Car–Parrinello Molecular Dynamics Study of the Thermal Decomposition of Sodium FulminateChem. Eur. J., 16, 8041 (2010)
    DOI: 10.1002/chem.200903076
  • M. Schulte and I. Frank (2010): Restricted open-shell Kohn–Sham theory: N unpaired electronsChem. Phys., 373, 283 (2010)
    DOI: 10.1016/j.chemphys.2010.05.031
  • S. Rössle, J. Friedrichs and I. Frank (2010): The Formation of DNA Photodamage: The Role of Exciton LocalizationChemPhysChem, 11, 2011 (2010)
    DOI: 10.1002/cphc.201000081
  • E.M. Lupton, F. Achenbach, J. Weis, C. Bräuchle and I. Frank (2009): Origins of Material Failure in Siloxane Elastomers from First PrinciplesChemPhysChem, 10, 119 (2009)
    DOI: 10.1002/cphc.200800094
  • I. Frank and F. Hofbauer (2009): Breaking bonds at a stretchNature Chem., 1, 180 (2009)
  • I. Frank and J. Friedrichs (2009): Breaking the rulesNature Chemistry volume 1, pages 264–265 (2009)
  • J. Friedrichs and I. Frank (2009): Mechanism of Electrocyclic Ring‐Opening of Diphenyloxirane: 40 Years after Woodward and HoffmannChem. Eur. J., 15, 10825 (2009)
    DOI: 10.1002/chem.200901152
  • C. Jung, J. Kirstein, B. Platschek, T. Bein, M. Budde, I. Frank, K. Müllen, J. Michaelis and C. Bräuchle (2008): Diffusion of Oriented Single Molecules with Switchable Mobility in Networks of Long Unidimensional NanochannelsJ. Am. Chem. Soc., 130, 1638 (2008)
    DOI: 10.1021/ja075927e
  • C. Nonnenberg and I. Frank (2008): Formation and decay of tetrazane derivatives—a Car–Parrinello molecular dynamics studyPhys. Chem. Chem. Phys., 10, 4383 (2008)
    DOI: 10.1039/B715740A
  • I. Frank and K. Damianos (2008): Excited state dynamics in pyrrole–water clusters: First-principles simulationChem. Phys., 343, 347 (2008)
    DOI: 10.1016/j.chemphys.2007.08.029
  • J. Friedrichs, K. Damianos and I. Frank (2008): Solving restricted open-shell equations in excited state molecular dynamics simulationsChem. Phys., 347, 17 (2008)
    DOI: 10.1016/j.chemphys.2007.09.035
  • E. M. Lupton, F. Achenbach, J. Weis, C. Bräuchle and I. Frank (2007): Molecular origins of adhesive failure: Siloxane elastomers pulled from a silica surfacePhys. Rev. B, 76, 125420 (2007)
    DOI: 10.1103/PhysRevB.76.125420
  • I. Frank and K. Damianos (2007): Restricted open-shell Kohn-Sham theory: Simulation of the pyrrole photodissociationJ. Chem. Phys., 126, 125105 (2007)
    DOI: 10.1063/1.2711188
  • S. Grimm, D. Tabatabai, A. Scherer, J. Michaelis and I. Frank (2007): Chromophore Localization in Conjugated Polymers:  Molecular Dynamics SimulationJ. Phys. Chem. B, 111, 12053 (2007)
    DOI: 10.1021/jp072032f
  • C. Nonnenberg, H. Gaub and I. Frank (2006): First‐Principles Simulation of the Photoreaction of a Capped Azobenzene: The Rotational Pathway is FeasibleChemPhysChem, 7, 1455 (2006)
    DOI: 10.1002/cphc.200600080
  • E. M. Lupton, F. Achenbach, J. Weis, C. Bräuchle and I. Frank (2006): Modified Chemistry of Siloxanes under Tensile Stress:  Interaction with EnvironmentJ. Phys. Chem. B, 110, 14557 (2006)
    DOI: 10.1021/jp0607059
  • I. Frank (2006): Mechanically Induced Chemistry: New Perspectives on the NanoscaleAngew. Chem., 118, 866 (2006); Angew. Chem. Int. Ed., 45, 852 (2006)
    DOI: 10.1002/anie.200504567
  • C. Nonnenberg, C. Bräuchle and I. Frank (2005): Restricted open-shell Kohn–Sham theory for π–π* transitions. III. Dynamics of aggregatesJ. Chem. Phys., 122, 014311 (2005)
    DOI: 10.1063/1.1829053
  • E.M. Lupton, C. Nonnenberg, I. Frank, F. Achenbach, J. Weis and C. Bräuchle (2005): Stretching siloxanes: An ab initio molecular dynamics studyChem. Phys. Lett. 414, 132 (2005)
    DOI: 10.1016/j.cplett.2005.07.118
  • I. Frank, A. Hammerl, T.M. Klapötke and C. Nonnenberg (2005): Processes during the Hypergolic Ignition between Monomethylhydrazine (MMH) and Dinitrogen Tetroxide (N2O4) in Rocket EnginesPropellants, Explosives, Pyrotechnics, 30, 44 (2005)
    DOI: 10.1002/prep.200400084
  • S. Grimm, C. Bräuchle and I. Frank (2005): Light‐Driven Unidirectional Rotation in a Molecule: ROKS SimulationChemPhysChem, 6, 1943 (2005)
    DOI: 10.1002/cphc.200400529
  • C. Nonnenberg, I. Frank and T. Klapötke (2004): Ultrafast Cold Reactions in the Bipropellant Monomethylhydrazine/Nitrogen Tetroxide: CPMD SimulationsAngew. Chem., 116, 4686 (2004); Angew. Chem. Int. Ed., 43, 4586 (2004)
    DOI: 10.1002/anie.200454093
  • U. Röhrig, L. Guidoni, A. Laio, I. Frank and U. Röthlisberger (2004): A Molecular Spring for VisionJ. Am. Chem. Soc., 126, 15328 (2004)
    DOI: 10.1021/ja048265r
  • C. Nonnenberg, S. Grimm and I. Frank (2003): Restricted open-shell Kohn–Sham theory for π–π* transitions. II. Simulation of photochemical reactionsJ. Chem. Phys., 119, 11585 (2003)
    DOI: 10.1063/1.1623743
  • I. Frank (2003): Chemical Reactions “On the Fly”Angew. Chem., 115, 1607 (2003); Angew. Chem. Int. Ed., 42, 1569 (2003)
    DOI: 10.1002/anie.200201605
  • S. Grimm, C. Nonnenberg and I. Frank (2003): Restricted open-shell Kohn–Sham theory for π–π* transitions. I. Polyenes, cyanines, and protonated iminesJ. Chem. Phys., 119, 11574 (2003)
    DOI: 10.1063/1.1623742
  • U.F. Röhrig, I. Frank, J. Hutter, A. Laio, J. VandeVondele and U. Röthlisberger (2003): QM/MM Car‐Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in WaterChemPhysChem, 4, 1177 (2003)
    DOI: 10.1002/cphc.200300650
  • U.F. Röhrig, U. Troppmann and I. Frank (2003): Organic chromophores under tensile stressChem. Phys., 289, 381 (2003)
  • D. Aktah and I. Frank (2002): Breaking Bonds by Mechanical Stress:  When Do Electrons Decide for the Other Side?J. Am. Chem. Soc., 124, 3402 (2002)
    DOI: 10.1021/ja004010b
  • C. Molteni, I. Frank and M. Parrinello (2001): Modelling photoreactions in proteins by density functional theoryComput. Mater. Science, 20, 311 (2001)
  • S. Reinhardt, C. Marian and I. Frank (2001): The Influence of Excess Ammonia on the Mechanism of the Reaction of Boron Trichloride with Ammonia—An Ab Initio Molecular Dynamics StudyAngew. Chem., 113, 3795 (2001); Angew. Chem. Int. Ed., 40, 3683 (2001)
    DOI: 10.1002/1521-3773
  • U.F. Röhrig and I. Frank (2001): First-principles molecular dynamics study of a polymer under tensile stressJ. Chem. Phys., 115, 8670 (2001)
    DOI: 10.1063/1.1411995
  • C. Molteni, I. Frank and M. Parrinello (1999): An Excited State Density Functional Theory Study of the Rhodopsin ChromophoreJ. Am. Chem. Soc., 121, 12177 (1999)
    DOI: 10.1021/ja983708a
  • I. Frank, D. Marx and M. Parrinello (1999): First-Principles Molecular Dynamics Study of a Photochromic Molecular CrystalJ. Phys. Chem. A, 103, 7341 (1999)
    DOI: 10.1021/jp991238g
  • I. Frank, J. Hutter, D. Marx and M. Parrinello (1998): Molecular dynamics in low-spin excited statesJ. Chem. Phys., 108, 4060 (1998)
    DOI: 10.1063/1.475804
  • I. Frank, M. Parrinello and A. Klamt (1998): Insight into Chemical Reactions from First-Principles Simulations:  The Mechanism of the Gas-Phase Reaction of OH Radicals with KetonesJ. Phys. Chem. A, 102, 3614 (1998)
    DOI: 10.1021/jp980531y
  • I. Frank, D. Marx and M. Parrinello (1996): Structure and electronic properties of quinizarin chemisorbed on aluminaJ. Chem. Phys., 104, 8143 (1996)
    DOI: 10.1063/1.471490
  • I. Frank, S. Grimme and S.D. Peyerimhoff (1996): Quantum Chemical Investigations of the Thermal and Photoinduced Proton-Transfer Reactions of 2-(2‘,4‘-Dinitrobenzyl)pyridineJ. Chem. Phys., 100, 16187 (1996)
    DOI: 10.1021/jp960923%2B
  • I. Frank, D. Marx and M. Parrinello (1995): First Principles Investigation of Quinizarin Chemisorbed on .alpha.-Al2O3J. Am. Chem. Soc., 117, 8037 (1995)
    DOI: 10.1021/ja00135a031
  • I. Frank, S. Grimme, M. v. Arnim and S.D. Peyerimhoff, (1995): The solvent shift in theexcitation of CH2O · nH2O: An MRD-CI investigation using effective potentials for the representation of the water moleculesChem. Phys., 199, 145 (1995)
    DOI: 030101049500223B?via%3Dihub
  • I. Frank, S. Grimme, S.D. Peyerimhoff, B. Sauter and C. Bräuchle (1995): Theoretical investigation of the relation of hole‐burning properties and the electronic structure of chemisorbed dyesJ. Chem. Phys., 103, 219 (1995)
    DOI: 10.1063/1.469635
  • I. Frank, S. Grimme and S.D. Peyerimhoff, (1994): Ab Initio Study of the Isomerization of Substituted Benzenes and [6]Paracyclophanes to the Dewar Benzene IsomersJ. Am. Chem. Soc., 116, 5949 (1994)
    DOI: 10.1021/ja00092a051


  • S. C. Rössle and I. Frank (2021): An Overview on First-principles Simulation of Photoreactions in Biological SystemsRecent Research Advances in Biology Vol. 6
    DOI: 10.9734/bpi/rrab/v6/7493D
  • E.M. Lupton and I. Frank (2011): Mechanically induced chemistry: first principles simulationChemical Modelling: Applications and Theory Volume 8, ed Michael Springborg, RSC Cambrige (2011), chapter, pages 99-126
    DOI: 10.1039/9781849732789-00099
    ISBN: 978-1-84973-153-9
  • High Performance Computing in Science and Engineering, Munich 2004 (2004): QM/MM Simulation of the First Step of VisionSpringer-Verlag Berlin Heidelberg 2005
    DOI: 10.1007/b137893
    ISBN: 978-3-540-44326-1
  • U. F. Röhrig, L. Guidoni, U. Röthlisberger, S. Grimm, I. Frank and A. Laio (2004): QM/MM Simulation of the First Step of VisionComputing in Science and Engineering, Munich 2004. Springer, Berlin, Heidelberg
    DOI: 10.1007/3-540-26657-7_21
  • U. F. Röhrig, C. Nonnenberg, I. Frank, L. Guidoni, U. Röthlisberger (2002): QM/MM Study of RhodopsinHigh Performance Computing in Science and Engineering, Munich 2002
    DOI: 10.1007/978-3-642-55526-8_11