| Year |
Citation |
Score |
| 2020 |
Kraus P, Obenchain DA, Herbers S, Wachsmuth D, Frank I, Grabow JU. XeOCS: relatively straightforward? Physical Chemistry Chemical Physics : Pccp. PMID 32101224 DOI: 10.1039/D0Cp00334D |
0.706 |
|
| 2019 |
Kraus P, Frank I. Validating additive correction schemes against gradient‐based extrapolations International Journal of Quantum Chemistry. 119. DOI: 10.1002/Qua.25953 |
0.659 |
|
| 2018 |
Kraus P, Frank I. Density Functional Theory for Microwave Spectroscopy of Non-Covalent Complexes: A Benchmark Study. The Journal of Physical Chemistry. A. PMID 29750513 DOI: 10.1021/Acs.Jpca.8B03345 |
0.712 |
|
| 2018 |
Kraus P, Frank I. Constrained chemical dynamics of CO dissociation/hydrogenation on Rh surfaces. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29464790 DOI: 10.1002/Chem.201705867 |
0.717 |
|
| 2018 |
Kraus P, Obenchain DA, Frank I. Benchmark-Quality Semi-Experimental Structural Parameters of Van Der Waals Complexes. The Journal of Physical Chemistry. A. PMID 29301068 DOI: 10.1021/Acs.Jpca.7B10797 |
0.724 |
|
| 2018 |
Frank I, Kraus P. The tardy dance of molecular orbitals International Journal of Quantum Chemistry. 118: e25718. DOI: 10.1002/Qua.25718 |
0.695 |
|
| 2017 |
Kraus P, Frank I. On the dynamics of H2
adsorption on the Pt(111) surface International Journal of Quantum Chemistry. 117: e25407. DOI: 10.1002/Qua.25407 |
0.712 |
|
| 2017 |
Frank I. A single-molecule reaction cascade: First-principles molecular dynamics simulation International Journal of Quantum Chemistry. 117: e25395. DOI: 10.1002/Qua.25395 |
0.396 |
|
| 2012 |
Hofbauer F, Frank I. CPMD simulation of a bimolecular chemical reaction: nucleophilic attack of a disulfide bond under mechanical stress. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 16332-8. PMID 23111924 DOI: 10.1002/Chem.201202065 |
0.376 |
|
| 2012 |
Hofbauer F, Frank I. Electrolysis of water in the diffusion layer: first-principles molecular dynamics simulation. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 277-82. PMID 22162243 DOI: 10.1002/Chem.201002094 |
0.358 |
|
| 2011 |
Schulte M, Frank I. Car–Parrinello Simulations of Prussian Blue: Structure, Dynamics, and Electronic Properties The Journal of Physical Chemistry C. 115: 13560-13565. DOI: 10.1021/Jp1110696 |
0.388 |
|
| 2010 |
Friedrichs J, Lüssmann M, Frank I. Conservation of orbital symmetry can be circumvented in mechanically induced reactions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 3339-42. PMID 20821794 DOI: 10.1002/Cphc.201000460 |
0.333 |
|
| 2010 |
Damianos K, Frank I. Car-Parrinello molecular dynamics study of the thermal decomposition of sodium fulminate. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 8041-6. PMID 20521277 DOI: 10.1002/Chem.200903076 |
0.348 |
|
| 2010 |
Hofbauer F, Frank I. Disulfide bond cleavage: a redox reaction without electron transfer. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 5097-101. PMID 20349464 DOI: 10.1002/Chem.200902831 |
0.391 |
|
| 2009 |
Frank I, Friedrichs J. Mechanostereochemistry: Breaking the rules. Nature Chemistry. 1: 264-5. PMID 21378866 DOI: 10.1038/Nchem.266 |
0.372 |
|
| 2009 |
Frank I, Hofbauer F. Single-molecule mechanics: Breaking bonds at a stretch. Nature Chemistry. 1: 180-1. PMID 21378841 DOI: 10.1038/Nchem.225 |
0.327 |
|
| 2009 |
Friedrichs J, Frank I. Mechanism of electrocyclic ring-opening of diphenyloxirane: 40 years after Woodward and Hoffmann. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 10825-9. PMID 19739214 DOI: 10.1002/Chem.200901152 |
0.416 |
|
| 2009 |
Rossle SC, Frank I. First-principles simulation of photoreactions in biological systems. Frontiers in Bioscience (Landmark Edition). 14: 4862-77. PMID 19482592 DOI: 10.2741/3574 |
0.372 |
|
| 2009 |
Lupton EM, Achenbach F, Weis J, Bräuchle C, Frank I. Origins of material failure in siloxane elastomers from first principles. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 119-23. PMID 19016295 DOI: 10.1002/Cphc.200800094 |
0.675 |
|
| 2008 |
Nonnenberg C, Frank I. Formation and decay of tetrazane derivatives--a Car-Parrinello molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 10: 4383-92. PMID 18654677 DOI: 10.1039/B715740A |
0.317 |
|
| 2008 |
Jung C, Kirstein J, Platschek B, Bein T, Budde M, Frank I, Müllen K, Michaelis J, Bräuchle C. Diffusion of oriented single molecules with switchable mobility in networks of long unidimensional nanochannels. Journal of the American Chemical Society. 130: 1638-48. PMID 18193868 DOI: 10.1021/Ja075927E |
0.715 |
|
| 2008 |
Friedrichs J, Damianos K, Frank I. Solving restricted open-shell equations in excited state molecular dynamics simulations Chemical Physics. 347: 17-24. DOI: 10.1016/J.Chemphys.2007.09.035 |
0.363 |
|
| 2008 |
Frank I, Damianos K. Excited state dynamics in pyrrole–water clusters: First-principles simulation Chemical Physics. 343: 347-352. DOI: 10.1016/J.Chemphys.2007.08.029 |
0.383 |
|
| 2007 |
Frank I, Damianos K. Restricted open-shell Kohn-Sham theory: simulation of the pyrrole photodissociation. The Journal of Chemical Physics. 126: 125105. PMID 17411167 DOI: 10.1063/1.2711188 |
0.393 |
|
| 2007 |
Grimm S, Tabatabai D, Scherer A, Michaelis J, Frank I. Chromophore localization in conjugated polymers: Molecular dynamics simulation Journal of Physical Chemistry B. 111: 12053-12058. DOI: 10.1021/Jp072032F |
0.315 |
|
| 2006 |
Lupton EM, Achenbach F, Weis J, Bräuchle C, Frank I. Modified chemistry of siloxanes under tensile stress: interaction with environment. The Journal of Physical Chemistry. B. 110: 14557-63. PMID 16869555 DOI: 10.1021/Jp0607059 |
0.727 |
|
| 2006 |
Nonnenberg C, Gaub H, Frank I. First-principles simulation of the photoreaction of a capped azobenzene: the rotational pathway is feasible. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1455-61. PMID 16755639 DOI: 10.1002/Cphc.200600080 |
0.382 |
|
| 2006 |
Nonnenberg C, Gaub H, Frank I. First-principles simulation of the photoreaction of a capped azobenzene: The rotational pathway is feasible Chemphyschem. 7: 1455-1461. DOI: 10.1002/cphc.200600080 |
0.286 |
|
| 2005 |
Grimm S, Bräuchle C, Frank I. Light-driven unidirectional rotation in a molecule: ROKS simulation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1943-7. PMID 16075430 DOI: 10.1002/Cphc.200400529 |
0.728 |
|
| 2005 |
Nonnenberg C, Bräuchle C, Frank I. Restricted open-shell Kohn-Sham theory for pi-pi* transitions. III. Dynamics of aggregates. The Journal of Chemical Physics. 122: 14311. PMID 15638663 DOI: 10.1063/1.1829053 |
0.731 |
|
| 2005 |
Lupton E, Nonnenberg C, Frank I, Achenbach F, Weis J, Bräuchle C. Stretching siloxanes: An ab initio molecular dynamics study Chemical Physics Letters. 414: 132-137. DOI: 10.1016/J.Cplett.2005.07.118 |
0.392 |
|
| 2004 |
Röhrig UF, Guidoni L, Laio A, Frank I, Rothlisberger U. A molecular spring for vision. Journal of the American Chemical Society. 126: 15328-9. PMID 15563129 DOI: 10.1021/Ja048265R |
0.347 |
|
| 2003 |
Röhrig UF, Frank I, Hutter J, Laio A, VandeVondele J, Rothlisberger U. 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 : a European Journal of Chemical Physics and Physical Chemistry. 4: 1177-82. PMID 14652995 DOI: 10.1002/Cphc.200300650 |
0.399 |
|
| 2003 |
Nonnenberg C, Grimm S, Frank I. Restricted open-shell Kohn–Sham theory for π–π* transitions. II. Simulation of photochemical reactions The Journal of Chemical Physics. 119: 11585-11590. DOI: 10.1063/1.1623743 |
0.386 |
|
| 2003 |
Grimm S, Nonnenberg C, Frank I. Restricted open-shell Kohn–Sham theory for π–π* transitions. I. Polyenes, cyanines, and protonated imines The Journal of Chemical Physics. 119: 11574-11584. DOI: 10.1063/1.1623742 |
0.324 |
|
| 2003 |
Röhrig UF, Frank I, Hutter J, Laio A, VandeVondele J, Rothlisberger U. Cover Picture: 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 11/2003) Chemphyschem. 4: 1141-1141. DOI: 10.1002/Cphc.200390112 |
0.345 |
|
| 2002 |
Aktah D, Frank I. Breaking bonds by mechanical stress: when do electrons decide for the other side? Journal of the American Chemical Society. 124: 3402-6. PMID 11916426 DOI: 10.1021/Ja004010B |
0.383 |
|
| 2001 |
Reinhardt S, Marian CM, Frank I. The Influence of Excess Ammonia on the Mechanism of the Reaction of Boron Trichloride with Ammonia-An Ab Initio Molecular Dynamics Study This work was supported by the Deutsche Forschungsgemeinschaft in the framework of the Sonderforschungsbereich 408 "Anorganische Festkörper ohne Translationssymmetrie". We thank Mauro Boero from the Joint Research Center for Atom Technology, Tsukuba (Japan) for the reoptimization of the Martins-Troullier pseudopotentials for boron and chlorine, as well as the John-von-Neumann-Institut für Computing, Jülich, for making computer time available to us. Angewandte Chemie (International Ed. in English). 40: 3683-3685. PMID 11592221 DOI: 10.1002/1521-3773(20011001)40:19<3683::Aid-Anie3683>3.0.Co;2-Q |
0.327 |
|
| 2001 |
Röhrig UF, Frank I. First-principles molecular dynamics study of a polymer under tensile stress The Journal of Chemical Physics. 115: 8670-8674. DOI: 10.1063/1.1411995 |
0.331 |
|
| 2001 |
Molteni C, Frank I, Parrinello M. Modelling photoreactions in proteins by density functional theory Computational Materials Science. 20: 311-317. DOI: 10.1016/S0927-0256(00)00188-9 |
0.326 |
|
| 2001 |
Reinhardt S, Marian CM, Frank I. Der Einfluss eines Ammoniaküberschusses auf den Mechanismus der Reaktion von Bortrichlorid mit Ammoniak - eine Ab-initio-Moleküldynamik-Untersuchung Angewandte Chemie. 113: 3795-3797. DOI: 10.1002/1521-3757(20011001)113:19<3795::Aid-Ange3795>3.0.Co;2-W |
0.302 |
|
| 1999 |
Frank I, Marx D, Parrinello M. First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal The Journal of Physical Chemistry A. 103: 7341-7344. DOI: 10.1021/Jp991238G |
0.381 |
|
| 1999 |
Molteni C, Frank I, Parrinello M. An Excited State Density Functional Theory Study of the Rhodopsin Chromophore Journal of the American Chemical Society. 121: 12177-12183. DOI: 10.1021/Ja983708A |
0.365 |
|
| 1998 |
Frank I, Hutter J, Marx D, Parrinello M. Molecular dynamics in low-spin excited states The Journal of Chemical Physics. 108: 4060-4069. DOI: 10.1063/1.475804 |
0.398 |
|
| 1998 |
Frank I, Parrinello M, Klamt A. Insight into Chemical Reactions from First-Principles Simulations: The Mechanism of the Gas-Phase Reaction of OH Radicals with Ketones The Journal of Physical Chemistry A. 102: 3614-3617. DOI: 10.1021/Jp980531Y |
0.335 |
|
| 1996 |
Frank I, Marx D, Parrinello M. Structure and electronic properties of quinizarin chemisorbed on alumina The Journal of Chemical Physics. 104: 8143-8150. DOI: 10.1063/1.471490 |
0.349 |
|
| 1996 |
Frank I, Grimme S, Peyerimhoff SD. Quantum Chemical Investigations of the Thermal and Photoinduced Proton-Transfer Reactions of 2-(2‘,4‘-Dinitrobenzyl)pyridine The Journal of Physical Chemistry. 100: 16187-16194. DOI: 10.1021/Jp960923+ |
0.5 |
|
| 1995 |
Frank I, Grimme S, Peyerimhoff SD, Sauter B, Bräuchle C. Theoretical investigation of the relation of hole‐burning properties and the electronic structure of chemisorbed dyes The Journal of Chemical Physics. 103: 219-226. DOI: 10.1063/1.469635 |
0.535 |
|
| 1995 |
Frank I, Grimme S, von Arnin M, Peyerimhoff SD. The solvent shift in the excitation of CH2O · nH2O: An MRD-CI investigation using effective potentials for the representation of the water molecules Chemical Physics. 199: 145-153. DOI: 10.1016/0301-0104(95)00223-B |
0.531 |
|
| 1994 |
Frank I, Grimme S, Peyerimhoff SD. Ab Initio Study of the Isomerization of Substituted Benzenes and [6]Paracyclophanes to the Dewar Benzene Isomers Journal of the American Chemical Society. 116: 5949-5953. DOI: 10.1021/Ja00092A051 |
0.484 |
|
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