-
Ralf C. Büchel, Dominik A. Rudolph, Irmgard Frank
(2021):
Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution,
Int. 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 Peptides,
Molecules, 25, 5414 (2020)
DOI:
10.3390/molecules25225415
-
I. Frank
(2020):
Classical motion of the nuclei in a molecule: A concept without alternatives,
Chem. Select, 5, 1872 (2020)
DOI:
10.1002/slct.202000066
-
I. Frank
(2020):
Some simple facts about water: CPMD simulation,
Mol. 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 scale,
Chem. Select, 5, 5019 (2020)
DOI:
10.1002/slct.202000574
-
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 Movie,
Chem. Select, 4, 868 (2019)
DOI:
10.1002/slct.201803630
-
I. Frank
(2019):
Ab-initio molecular dynamics simulation of the electrolysis of waste water,
Chem. Select, 4, 4376 (2019)
DOI:
10.1002/slct.201900500
-
I. Frank, P. Kraus
(2019):
Validating additive correction schemes against gradient-based extrapolations,
Int.J. Quantum Chem. , 119, e25953 (2019)
DOI:
10.1002/qua.25953
-
I. Frank, S. Genuit, F. Matz und H. Oschinski
(2019):
Ammonia, water, and hydrogen: Can nuclear motion be described classically?,
Int. J. Quantum Chem., e26142 (2019), Volume 120, Issue 7
DOI:
10.1002/qua.26142
-
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 substances,
Chem. Phys. Lett., 702, 76 (2018)
DOI:
10.1016/j.cplett.2018.04.058
-
I. Frank and P. Kraus
(2018):
The tardy dance of molecular orbitals,
Int. 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 Study,
J. 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 Surfaces,
Chem. 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 Complexes,
J. Phys. Chem. A, 122, 1077 (2018)
DOI:
10.1021/acs.jpca.7b10797
-
I. Frank
(2017):
A single‐molecule reaction cascade: First‐principles molecular dynamics simulation,
Int. 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) surface,
Int. J. Quantum Chem., 117, e25407 (2017)
DOI:
10.1002/qua.25407
-
I. Frank
(2016):
Nuclear motion is classical,
arXiv: 1605.06954 (2016)
arXiv:
https://arxiv.org/pdf/1605.06954.pdf
-
I. Frank
(2016):
The chemistry induced by mechanical load,
arXiv: 1605.03441 (2016)
arXiv:
https://arxiv.org/ftp/arxiv/papers/1605/1605.03441.pdf
-
I. Frank
(2014):
On the Classical Description of Nuclear Motion,
arXiv: 1208.4976 (2013)
arXiv:
https://arxiv.org/pdf/1402.1133.pdf
-
M.Schulte and I. Frank
(2013):
Car-Parrinello Simulation of the Reaction ofAluminium with Oxygen,
arXiv: 1208.4969 (2013)
arXiv:
https://arxiv.org/pdf/1208.4969.pdf
-
T. Alznauer and I. Frank
(2013):
Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent PotentialField,
arXiv: 1208.4976 (2013)
arXiv:
https://arxiv.org/pdf/1208.4976.pdf
-
F. Hofbauer and I. Frank
(2012):
CPMD Simulation of a Bimolecular Chemical Reaction: Nucleophilic Attack of a Disulfide Bond under Mechanical Stress,
Chem. 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 Simulation,
Chem. 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 formation,
Chem. 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 Properties,
J. Phys. Chem. C, 115, 13560 (2011)
DOI:
10.1021/jp1110696
-
F. Hofbauer and I. Frank
(2010):
Disulfide Bond Cleavage: A Redox Reaction Without Electron Transfer,
Chem. 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 Reactions,
ChemPhysChem, 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 Fulminate,
Chem. Eur. J., 16, 8041 (2010)
DOI:
10.1002/chem.200903076
-
M. Schulte and I. Frank
(2010):
Restricted open-shell Kohn–Sham theory: N unpaired electrons,
Chem. 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 Localization,
ChemPhysChem, 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 Principles,
ChemPhysChem, 10, 119 (2009)
DOI:
10.1002/cphc.200800094
-
I. Frank and F. Hofbauer
(2009):
Breaking bonds at a stretch,
Nature Chem., 1, 180 (2009)
-
I. Frank and J. Friedrichs
(2009):
Breaking the rules,
Nature 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 Hoffmann,
Chem. 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 Nanochannels,
J. 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 study,
Phys. 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 simulation,
Chem. 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 simulations,
Chem. 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 surface,
Phys. 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 photodissociation,
J. 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 Simulation,
J. 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 Feasible,
ChemPhysChem, 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 Environment,
J. Phys. Chem. B, 110, 14557 (2006)
DOI:
10.1021/jp0607059
-
I. Frank
(2006):
Mechanically Induced Chemistry: New Perspectives on the Nanoscale,
Angew. 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 aggregates,
J. 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 study,
Chem. 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 Engines,
Propellants, 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 Simulation,
ChemPhysChem, 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 Simulations,
Angew. 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 Vision,
J. 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 reactions,
J. 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 imines,
J. 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 Water,
ChemPhysChem, 4, 1177 (2003)
DOI:
10.1002/cphc.200300650
-
U.F. Röhrig, U. Troppmann and I. Frank
(2003):
Organic chromophores under tensile stress,
Chem. 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 theory,
Comput. 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 Study,
Angew. 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 stress,
J. 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 Chromophore,
J. 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 Crystal,
J. 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 states,
J. 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 Ketones,
J. 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 alumina,
J. 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)pyridine,
J. 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.-Al2O3,
J. 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 molecules,
Chem. 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 dyes,
J. 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 Isomers,
J. Am. Chem. Soc., 116, 5949 (1994)
DOI:
10.1021/ja00092a051