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1

Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110)

Banerjee, Jaita, Behnle, Stefan, Galbraith, Martin C. E., Settels, Volker, Engels, Bernd, Tonner, Ralf, Fink, Reinhold F.

Journal:

Journal of Computational Chemistry

Year:

2018

Language:

english

File:

PDF, 636 KB

english, 2018

2

Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Stereoselectivity of Epoxide-Based Inhibitors

Mladenovic, Milena, Ansorg, Kay, Fink, Reinhold F., Thiel, Walter, Schirmeister, Tanja, Engels, Bernd

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 3.86 MB

english, 2008

3

On the systematic improvement of fixed-node diffusion quantum Monte Carlo energies using pair natural orbital CI guide functions

Lüchow, Arne, Fink, Reinhold F.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 305 KB

english, 2000

4

Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands?

Grabowsky, Simon, Jayatilaka, Dylan, Fink, Reinhold F., Schirmeister, Tanja, Engels, Bernd

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

2013

Language:

english

File:

PDF, 1.16 MB

english, 2013

5

Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors

Friederich, Pascal, Meded, Velimir, Poschlad, Angela, Neumann, Tobias, Rodin, Vadim, Stehr, Vera, Symalla, Franz, Danilov, Denis, Lüdemann, Gesa, Fink, Reinhold F., Kondov, Ivan, von Wrochem, Florian,

Journal:

Advanced Functional Materials

Year:

2016

Language:

english

File:

PDF, 1.25 MB

english, 2016

6

Return to sports after glenoid reconstruction using an implant-free iliac crest bone graft

Ortmaier, Reinhold, Fink, Christian, Schobersberger, Wolfgang, Kindermann, Harald, Mattiassich, Georg, Hochreiter, Josef, Plachel, Fabian, Mitterer, Marian, Resch, Herbert

Journal:

Orthopaedics & Traumatology: Surgery & Research

Year:

2019

Language:

english

File:

PDF, 1.29 MB

english, 2019

7

Return to Sports after Anterior Cruciate Ligament Injury: aÂ Matched-Pair Analysis of Repair with Internal Brace and Reconstruction Using Hamstring or Quadriceps Tendons

Ortmaier, Reinhold, Fink, Christian, Schobersberger, Wolfgang, Kindermann, Harald, Leister, Iris, Runer, Armin, Hepperger, Caroline, Blank, Cornelia, Mattiassich, Georg

Journal:

Sportverletzung · Sportschaden

Year:

2020

File:

PDF, 1.74 MB

2020

8

High rate of renal relapse in 71 patients with Wegener's granulomatosis under maintenance of remission with low-dose methotrexate

Eva Reinhold-Keller, Claudia O. E. Fink, Karen Herlyn, Wolfgang L. Gross, Kirsten de Groot

Journal:

Arthritis Care & Research

Year:

2002

Language:

english

File:

PDF, 83 KB

english, 2002

9

Reaktionskinetische Beschreibung chemischer Veränderungen von bei verschiedenen Temperaturen gelagerter und erhitzter Milch

Prof. Dr.-Ing. Heinz-Gerhard Kessler, Dr.-Ing. Reinhold Fink

Journal:

Chemie Ingenieur Technik

Year:

1985

Language:

german

File:

PDF, 318 KB

german, 1985

10

Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates

Wenlan Liu, Volker Settels, Philipp H. P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.83 MB

english, 2011

11

Theoretical autoionization spectra of 1s → π∗ excited N2 and N2O

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1995

Language:

english

File:

PDF, 441 KB

english, 1995

12

Assessment of quantum chemical methods and basis sets for excitation energy transfer

Reinhold F. Fink, Johannes Pfister, Hong Mei Zhao, Bernd Engels

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 625 KB

english, 2008

13

The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach

Reinhold F. Fink

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 230 KB

english, 2009

14

Disentangling the complex line profiles in the Cl 2p photoelectron spectra of Cl2

Oksana Travnikova, Reinhold F. Fink, Antti Kivimäki, Denis Céolin, Zhuo Bao, Maria Novella Piancastelli

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 196 KB

english, 2006

15

Two new unitary-invariant and size-consistent perturbation theoretical approaches to the electron correlation energy

Reinhold F. Fink

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 155 KB

english, 2006

16

Assignment of the normal Auger decay spectrum of by ab initio calculations

Oksana Travnikova, Reinhold F. Fink, Antti Kivimäki, Denis Céolin, Zhuo Bao, Maria Novella Piancastelli

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 578 KB

english, 2009

17

Density-functional study on the migration of Cd and Te adsorbates on the (001) surface of CdTe

Anatoly E. Patrakov, Reinhold F. Fink, Karin Fink, Thomas C. Schmidt, Bernd Engels

Journal:

physica status solidi (b)

Year:

2010

Language:

english

File:

PDF, 646 KB

english, 2010

18

Front Cover (Phys. Status Solidi B 4/2010)

Anatoly E. Patrakov, Reinhold F. Fink, Karin Fink, Thomas C. Schmidt, Bernd Engels

Journal:

physica status solidi (b)

Year:

2010

File:

PDF, 811 KB

2010

19

A multi-configuration reference CEPA method based on pair natural orbitals

Reinhold Fink, Volker Staemmler

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1993

Language:

english

File:

PDF, 933 KB

english, 1993

20

Changes in heated and stored milk with an interpretation by reaction kinetics

HEINZ-GERHARD KESSLER, REINHOLD FINK

Journal:

Journal of Food Science

Year:

1986

Language:

english

File:

PDF, 862 KB

english, 1986

21

Origin of the Reactivity Differences of Substituted Aziridines: CN vs CC Bond Breakages

Paasche, Alexander, Arnone, Mario, Fink, Reinhold F., Schirmeister, Tanja, Engels, Bernd

Journal:

Journal of Organic Chemistry

Year:

2009

Language:

english

File:

PDF, 2.38 MB

english, 2009

22

Comparison of the electronic structure of different perylene-based dye-aggregates

Volker Settels, Wenlan Liu, Jens Pflaum, Reinhold F. Fink, Bernd Engels

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 1.26 MB

english, 2012

23

Spin-component-scaled electron correlation methods

Stefan Grimme, Lars Goerigk, Reinhold F. Fink

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2012

Language:

english

File:

PDF, 873 KB

english, 2012

24

Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Regiospecificity and the Inhibition Potency of Epoxide- and Aziridine-Based Inhibitors

Mladenovic, Milena, Junold, Konstantin, Fink, Reinhold F., Thiel, Walter, Schirmeister, Tanja, Engels, Bernd

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 625 KB

english, 2008

25

levels in

Bueno, André Machado, de Brito, Arnaldo Naves, Fink, Reinhold F., Bässler, Margit, Björneholm, Olle, Burmeister, Florian, Feifel, Raimund, Miron, Catalin, Sorensen, Stacey L., Wang, Honghong, Svensson

Journal:

Physical Review A

Year:

2003

Language:

english

File:

PDF, 116 KB

english, 2003

26

Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates

Schubert, Alexander, Settels, Volker, Liu, Wenlan, Würthner, Frank, Meier, Christoph, Fink, Reinhold F., Schindlbeck, Stefan, Lochbrunner, Stefan, Engels, Bernd, Engel, Volker

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 1.49 MB

english, 2013

27

Spin-component-scaled Mo̸ller–Plesset (SCS-MP) perturbation theory: A generalization of the MP approach with improved properties

Fink, Reinhold F.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 543 KB

english, 2010

28

Exciton Trapping in π-Conjugated Materials: A Quantum-Chemistry-Based Protocol Applied to Perylene Bisimide Dye Aggregates

Fink, Reinhold F., Seibt, Joachim, Engel, Volker, Renz, Manuel, Kaupp, Martin, Lochbrunner, Stefan, Zhao, Hong-Mei, Pfister, Johannes, Würthner, Frank, Engels, Bernd

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 542 KB

english, 2008

29

Identification of Ultrafast Relaxation Processes As a Major Reason for Inefficient Exciton Diffusion in Perylene-Based Organic Semiconductors

Settels, Volker, Schubert, Alexander, Tafipolski, Maxim, Liu, Wenlan, Stehr, Vera, Topczak, Anna K., Pflaum, Jens, Deibel, Carsten, Fink, Reinhold F., Engel, Volker, Engels, Bernd

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 2.72 MB

english, 2014

30

Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates

Stehr, Vera, Fink, Reinhold F., Engels, Bernd, Pflaum, Jens, Deibel, Carsten

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 2.62 MB

english, 2014

31

Environmental Effects on Charge Densities of Biologically Active Molecules: Do Molecule Crystal Environments Indeed Approximate Protein Surroundings?

Mladenovic, Milena, Arnone, Mario, Fink, Reinhold F., Engels, Bernd

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 1.74 MB

english, 2009

32

On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study

Mladenovic, Milena, Fink, Reinhold F., Thiel, Walter, Schirmeister, Tanja, Engels, Bernd

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 2.67 MB

english, 2008

33

Structural and Spectroscopic Characterization of Tin–Tin Double Bonds in Cyclic Distannenes

Henning, Jens, Eichele, Klaus, Fink, Reinhold F., Wesemann, Lars

Journal:

Organometallics

Year:

2014

Language:

english

File:

PDF, 2.50 MB

english, 2014

34

Paracyclophanes as Model Compounds for Strongly Interacting π-Systems, Part 3: Influence of the Substitution Pattern on Photoabsorption Properties

Pfister, Johannes, Schon, Christof, Roth, Wolfgang, Kaiser, Conrad, Lambert, Christoph, Gruss, Katrin, Braunschweig, Holger, Fischer, Ingo, Fink, Reinhold F., Engels, Bernd

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.83 MB

english, 2011

35

Understanding Ground- and Excited-State Properties of Perylene Tetracarboxylic Acid Bisimide Crystals by Means of Quantum Chemical Computations

Zhao, Hong-Mei, Pfister, Johannes, Settels, Volker, Renz, Manuel, Kaupp, Martin, Dehm, Volker C., Würthner, Frank, Fink, Reinhold F., Engels, Bernd

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 1.99 MB

english, 2009

36

Paracyclophanes as model compounds for strongly interacting π-systems. Part 2: mono-hydroxy[2.2]paracyclophane

Schon, Christof, Roth, Wolfgang, Fischer, Ingo, Pfister, Johannes, Fink, Reinhold F., Engels, Bernd

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.64 MB

english, 2011

37

Paracyclophanes as model compounds for strongly interacting π-systems. Part 1. Pseudo-ortho-dihydroxy[2.2]paracyclophane

Schon, Christof, Roth, Wolfgang, Fischer, Ingo, Pfister, Johannes, Kaiser, Conrad, Fink, Reinhold F., Engels, Bernd

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.43 MB

english, 2010

38

The gas phase L[sub 2,3]VV Auger electron spectra of chlorine in XCl (X=H, D, Li, Na, K) molecules

Kivilompolo, Mika, Kivimäki, Antti, Aksela, Helena, Huttula, Marko, Aksela, Seppo, Fink, Reinhold F.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 428 KB

english, 2000

39

Auger-electron spectra of HCl

Fink, Reinhold F., Kivilompolo, Mika, Aksela, Helena, Aksela, Seppo

Journal:

Physical Review A

Year:

1998

Language:

english

File:

PDF, 240 KB

english, 1998

40

Core level ionization dynamics in small molecules studied by x-ray-emission threshold-electron coincidence spectroscopy

Alagia, Michele, Richter, Robert, Stranges, Stefano, Agåker, Marcus, Ström, Magnus, Söderström, Johan, Såthe, Conny, Feifel, Raimund, Sorensen, Stacey, De Fanis, Alberto, Ueda, Kiyoshi, Fink, Reinhold

Journal:

Physical Review A

Year:

2005

Language:

english

File:

PDF, 156 KB

english, 2005

41

The photodissociation of FNO in the S1 state: Three-dimensional calculation on a new potential energy surface

Dobbyn, Abigail J., von Dirke, Michael, Schinke, Reinhard, Fink, Reinhold

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 438 KB

english, 1995

42

Effect of molecular packing on the exciton diffusion length in organic solar cells

Rim, Seung-Bum, Fink, Reinhold F., Schöneboom, Jan C., Erk, Peter, Peumans, Peter

Journal:

Applied Physics Letters

Year:

2007

Language:

english

File:

PDF, 474 KB

english, 2007

43

A theoretical simulation of the 1s→2π excitation and deexcitation spectra of the NO molecule

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 507 KB

english, 1997

44

Theory and ab initio calculations of 2p photoabsorption spectra: The lowest Rydberg resonances in HCl

Fink, Reinhold F., Kivilompolo, Mika, Aksela, Helena

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 372 KB

english, 1999

45

The resonant Auger electron spectrum of C 1s[sup −1]π[sup ∗] excited ethene: A combined theoretical and experimental investigation

Fink, Reinhold F., Sorensen, Stacey L., de Brito, Arnaldo Naves, Ausmees, Andrus, Svensson, Svante

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 424 KB

english, 2000

46

[IEEE 2009 IEEE/SP 15th Workshop on Statistical Signal Processing (SSP) - Cardiff, United Kingdom (2009.08.31-2009.09.3)] 2009 IEEE/SP 15th Workshop on Statistical Signal Processing - A hierarchical approach to unsupervised shape calibration of microphone array networks

Hennecke, Marius, Plotz, Thomas, Fink, Gernot A., Schmalenstroer, Jorg, Hab-Umbach, Reinhold

Year:

2009

Language:

english

File:

PDF, 116 KB

english, 2009

47

The Cl(2p) photoelectron spectra of the HCl and DCl molecules: the effects of the molecular field

Kivilompolo, Mika, Kivimäki, Antti, Jurvansuu, Marko, Aksela, Helena, Aksela, Seppo, Fink, Reinhold F

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2000

Language:

english

File:

PDF, 605 KB

english, 2000

48

Wertigkeit prognostischer Faktoren in der österreichischen A-NB87 Neuroblastom Studie

Ladenstein, Ruth, Ambros, Peter, Urban, Christian, Ambros, Inge, Fink, Franz, Zoubek, Andreas, Grienberger, Heinz, Schmitt, Klaus, Kerbl, Reinhold, Horcher, Ernst, Amann, Gabriele, Höfler, Gerhard, He

Journal:

Klinische Pädiatrie

Year:

1996

File:

PDF, 705 KB

1996

49

Isomerization and fragmentation pathways of 1,2-azaborine

Edel, Klara, Fink, Reinhold F., Bettinger, Holger F.

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 474 KB

english, 2016

50

Acoustic Microphone Geometry Calibration: An overview and experimental evaluation of state-of-the-art algorithms

Plinge, Axel, Jacob, Florian, Haeb-Umbach, Reinhold, Fink, Gernot A.

Journal:

IEEE Signal Processing Magazine

Year:

2016

Language:

english

File:

PDF, 2.94 MB

english, 2016