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51

DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins, tetrazaporphyrins and metalloporphyrins

Andreas B. J. Parusel, Stefan Grimme

Journal:

Journal of Porphyrins and Phthalocyanines

Year:

2001

Language:

english

File:

PDF, 113 KB

english, 2001

52

Mutations in the heme b-binding residue of SDHC inhibit assembly of respiratory chain complex II in mammalian cells

Anthony Lemarie, Stefan Grimm

Journal:

Year:

2009

Language:

english

File:

PDF, 648 KB

english, 2009

53

C–F/C–H Activation by Manganese(I) Catalysis: Expedient (Per)Fluoro-Allylations and Alkenylations

Zell, Daniel, Dhawa, Uttam, Müller, Valentin, Bursch, Markus, Grimme, Stefan, Ackermann, Lutz

Journal:

Year:

2017

Language:

english

File:

PDF, 351 KB

english, 2017

54

7T magnetic resonance neurography‐ultrasound fusion for peripheral nerve imaging

Schreiber, Stefanie, Schreiber, Frank, Peter, Alica, Isler, Eser, Dörner, Marc, Heinze, Hans‐Jochen, Petri, Suanne, Tempelmann, Claus, Nestor, Peter J, Grimm, Alexander, Vielhaber, Stefan

Journal:

Year:

2020

Language:

english

File:

PDF, 1.48 MB

english, 2020

55

Metal-Free Aromatic Hydrogenation: Aniline to Cyclohexyl-amine Derivatives

Mahdi, Tayseer, Heiden, Zachariah M., Grimme, Stefan, Stephan, Douglas W.

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 705 KB

english, 2012

56

Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications

Neese, Frank, Schwabe, Tobias, Grimme, Stefan

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 432 KB

english, 2007

57

SPIE Proceedings [SPIE SPIE LASE - San Francisco, California, USA (Saturday 23 January 2010)] Laser Resonators and Beam Control XII - Single cavity filters on end-faces of optical fibers

Meister, Stefan, Kudryashov, Alexis V., Paxton, Alan H., Schweda, Dawid, Dziedzina, Marcus, Ilchenko, Vladimir S., Al-Saadi, Aws, Franke, Bülent A., Scharfenorth, Chris, Grimm, Bernd, Dufft, Daniela,

Year:

2010

Language:

english

File:

PDF, 1.58 MB

english, 2010

58

Multiband gravitational-wave parameter estimation: A study of future detectors

Grimm, Stefan, Harms, Jan

Journal:

Physical Review D

Year:

2020

File:

PDF, 1.29 MB

2020

59

Weak Hydrogen Bridges: A Systematic Theoretical Study on the Nature and Strength of CH⋅⋅⋅FC Interactions

Isabella Hyla-Kryspin, Günter Haufe, Stefan Grimme

Journal:

Chemistry - A European Journal

Year:

2004

Language:

english

File:

PDF, 242 KB

english, 2004

60

Synthesis and Dynamics of Nanosized Phenylene-Ethynylene-Butadiynylene Rotaxanes and the Role of Shape Persistence

Schweez, Christopher, Shushkov, Philip, Grimme, Stefan, Höger, Sigurd

Journal:

Angewandte Chemie International Edition

Year:

2016

Language:

english

File:

PDF, 2.37 MB

english, 2016

61

Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

Sure, Rebecca, Brandenburg, Jan Gerit, Grimme, Stefan

Journal:

Year:

2016

Language:

english

File:

PDF, 2.35 MB

english, 2016

62

Extension of the element parameter set for ultra-fast excitation spectra calculation (sTDA-xTB)

Seibert, Jakob, Pisarek, Jana, Schmitz, Sarah, Bannwarth, Christoph, Grimme, Stefan

Journal:

Molecular Physics

Year:

2018

Language:

english

File:

PDF, 3.33 MB

english, 2018

63

Calculation of frequency dependent optical rotation using density functional response theory

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 105 KB

english, 2001

64

Pathways Regulating Spheroid Formation of Human Follicular Thyroid Cancer Cells under Simulated Microgravity Conditions: A Genetic Approach

Riwaldt, Stefan, Bauer, Johann, Wehland, Markus, Slumstrup, Lasse, Kopp, Sascha, Warnke, Elisabeth, Dittrich, Anita, Magnusson, Nils, Pietsch, Jessica, Corydon, Thomas, Infanger, Manfred, Grimm, Danie

Journal:

International Journal of Molecular Sciences

Year:

2016

Language:

english

File:

PDF, 4.75 MB

english, 2016

65

Substituent Effects and Supramolecular Interactions of Titanocene(III) Chloride: Implications for Catalysis in Single Electron Steps

Gansäuer, Andreas, Kube, Christian, Daasbjerg, Kim, Sure, Rebecca, Grimme, Stefan, Fianu, Godfred D., Sadasivam, Dhandapani V., Flowers, Robert A.

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 1.34 MB

english, 2014

66

Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 629 KB

english, 2013

67

SPIE Proceedings [SPIE SPIE LASE - San Francisco, California (Saturday 22 January 2011)] Laser Resonators and Beam Control XIII - Filters and electro-optic modulators on fiber end-faces

Meister, Stefan, Schweda, Dawid, Dziedzina, Marcus, Juhre, Ronny, Al-Saadi, Aws, Franke, Bülent A., Grimm, Bernd, Schrader, Sigurd K., Benight, Stephanie J., Bale, Denise H., Kosilkin, Ilya, Dalton, L

Year:

2011

Language:

english

File:

PDF, 2.66 MB

english, 2011

68

“Mindless” DFT Benchmarking

Korth, Martin, Grimme, Stefan

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 222 KB

english, 2009

69

Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase

Grimme, Stefan, Steinmetz, Marc

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 522 KB

english, 2013

70

Graphene oxide: efficiency of reducing agents

Eigler, Siegfried, Grimm, Stefan, Enzelberger-Heim, Michael, Müller, Paul, Hirsch, Andreas

Journal:

Chemical Communications

Year:

2013

Language:

english

File:

PDF, 1.65 MB

english, 2013

71

Comparison of Various Cerebral Protection Devices Used for Carotid Artery Stent Placement: An In Vitro Experiment

Müller-Hülsbeck, Stefan, Jahnke, Thomas, Liess, Carsten, Glass, Christoph, Grimm, Jan, Heller, Martin

Journal:

Journal of Vascular and Interventional Radiology

Year:

2003

Language:

english

File:

PDF, 831 KB

english, 2003

72

The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure

Bauer, Christoph Alexander, Hansen, Andreas, Grimme, Stefan

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 17.66 MB

english, 2016

73

Copper-Catalyzed Cross-Coupling of Silicon Pronucleophiles with Unactivated Alkyl Electrophiles Coupled with Radical Cyclization

Xue, Weichao, Qu, Zheng-Wang, Grimme, Stefan, Oestreich, Martin

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 247 KB

english, 2016

74

Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities

Ehrlich, Stephan, Göller, Andreas H., Grimme, Stefan

Journal:

Year:

2017

Language:

english

File:

PDF, 13.71 MB

english, 2017

75

Donor-acceptor interactions between cyclic trinuclear pyridinate gold(I)-complexes and electron-poor guests: Nature and energetics of guest-binding and templating on graphite

Hahn, Raiko, Bohle, Fabian, Kotte, Stefan, Keller, Tristan Johannes, Jester, Stefan Sven, Hansen, Andreas, Grimme, Stefan, Esser, Birgit

Journal:

Chemical Science

Year:

2018

Language:

english

File:

PDF, 2.04 MB

english, 2018

76

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra

de Wergifosse, Marc, Grimme, Stefan

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.43 MB

english, 2019

77

Semi-automated transition state localization for organometallic complexes with semi-empirical quantum chemical methods

Dohm, Sebastian, Bursch, Markus, Hansen, Andreas, Grimme, Stefan

Journal:

Journal of Chemical Theory and Computation

Year:

2020

Language:

english

File:

PDF, 3.21 MB

english, 2020

78

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

Hujo, Waldemar, Grimme, Stefan

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.40 MB

english, 2011

79

The Gas Phase Acidity of Oligofluorobenzenes and Oligochlorobenzenes: About the Additivity or Non-Additivity of Substituent Effects

Isabella Hyla-Kryspin, Stefan Grimme, Heinz H. Büker, Nico M. M. Nibbering, Fabrice Cottet, Manfred Schlosser

Journal:

Chemistry - A European Journal

Year:

2005

Language:

english

File:

PDF, 108 KB

english, 2005

80

MP2 and QCISD(T) study on the convergence of interaction energies of weak O–H⋯F–C, C–H⋯O, and C–H⋯F–C hydrogen bridges

Isabella Hyla-Kryspin, Günter Haufe, Stefan Grimme

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 391 KB

english, 2008

81

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)

Brandenburg, Jan Gerit, Grimme, Stefan

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 712 KB

english, 2014

82

Extension and Evaluation of the D4 London Dispersion Model for Periodic Systems

Caldeweyher, Eike, Mewes, Jan-Michael, Ehlert, Sebastian, Grimme, Stefan

Journal:

Physical Chemistry Chemical Physics

Year:

2020

Language:

english

File:

PDF, 2.60 MB

english, 2020

83

London Dispersion Enables the Shortest Intermolecular Hydrocarbon H•••H Contact

Rösel, Sören, Quanz, Henrik, Logemann, Christian, Becker, Jonathan, Mossou, Estelle, Cañadillas-Delgado, Laura, Caldeweyher, Eike, Grimme, Stefan, Schreiner, Peter R.

Journal:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 398 KB

english, 2017

84

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

Prof. Dr. Stefan Grimme

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 678 KB

english, 2012

85

SN2 Reactions at Tertiary Carbon Centers in Epoxides

Gansäuer, Andreas, Grimme, Stefan, Zhang, Yong-Qiang, Poppel, Christina, Panfilova, Anastasia, Bohle, Fabian

Journal:

Angewandte Chemie

Year:

2017

Language:

english

File:

PDF, 1.23 MB

english, 2017

86

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements ( Z = 1–86)

Grimme, Stefan, Bannwarth, Christoph, Shushkov, Philip

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 21.30 MB

english, 2017

87

Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

Seibert, Jakob, Champagne, BenoÃ®t, Grimme, Stefan, de Wergifosse, Marc

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 7.55 MB

2020

88

Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory

Jens Antony, Stefan Grimme

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 505 KB

english, 2012

89

Dissecting mitochondrial apoptosis pathways by gain-of-function cell culture screens

Journal:

Year:

2013

Language:

english

File:

PDF, 419 KB

english, 2013

90

Biomolecular structure information from high-speed quantum mechanical electronic spectra calculation

Seibert, Jakob, Bannwarth, Christoph, Grimme, Stefan

Journal:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 1.87 MB

english, 2017

91

Neue Einblicke in den Mechanismus der Diwasserstoff-Aktivierung durch frustrierte Lewis-Paare

Stefan Grimme, Holger Kruse, Lars Goerigk, Gerhard Erker

Journal:

Angewandte Chemie

Year:

2010

Language:

german

File:

PDF, 365 KB

german, 2010

92

Sterische Hinderung kann ein labiles Molekül stabilisieren: zur Lösung des Hexaphenylethan-Rätsels

Prof. Dr. Stefan Grimme, Prof. Dr. Peter R. Schreiner

Journal:

Angewandte Chemie

Year:

2011

Language:

german

File:

PDF, 448 KB

german, 2011

93

Do Special Noncovalent π–π Stacking Interactions Really Exist?

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 407 KB

english, 2008

94

Reaction of Frustrated Lewis Pairs with Conjugated Ynones-Selective Hydrogenation of the Carbon–Carbon Triple Bond

Dr. Bao-Hua Xu, Dr. Gerald Kehr, Dr. Roland Fröhlich, Birgit Wibbeling, Birgitta Schirmer, Prof. Dr. Stefan Grimme, Prof. Dr. Gerhard Erker

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 305 KB

english, 2011

95

ChemInform Abstract: Radical-Transfer Hydroamination of Olefins with N-Aminated Dihydropyridines.

Chih-Ming Chou, Joyram Guin, Christian Mueck-Lichtenfeld, Stefan Grimme, Armido Studer

Journal:

Year:

2011

File:

PDF, 37 KB

2011

96

Singlet and triplet excited states of a pyramidalized alkene: Electron-energy-loss spectra, photoelectron spectra, and calculations of the excited states of tricyclo[3.3.3.03,7]undec-3(7)-ene

Christophe Bulliard, Michael Allan*, Joseph M. Smith, David A. Hrovat, Weston Thatcher Borden*, Stefan Grimme

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 170 KB

english, 1997

97

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

Kruse, Holger, Grimme, Stefan

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.26 MB

english, 2012

98

Conformational preferences and basicities of monofluorinated cyclopropyl amines in comparison to cyclopropylamine and 2-fluoroethylamine

Hyla-Kryspin, Isabella, Grimme, Stefan, Hruschka, Svenja, Haufe, Günter

Journal:

Organic & Biomolecular Chemistry

Year:

2008

Language:

english

File:

PDF, 382 KB

english, 2008

99

Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

Grimme, Stefan, Antony, Jens, Schwabe, Tobias, M?ck-Lichtenfeld, Christian

Journal:

Organic & Biomolecular Chemistry

Year:

2007

Language:

english

File:

PDF, 710 KB

english, 2007

100

Modeling Transition Metal Reactions with Range-Separated Functionals

Seth, Michael, Ziegler, Tom, Steinmetz, Marc, Grimme, Stefan

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.32 MB

english, 2013

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