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1

Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks

Ascherl, Laura, Sick, Torben, Margraf, Johannes T., Lapidus, Saul H., Calik, Mona, Hettstedt, Christina, Karaghiosoff, Konstantin, Döblinger, Markus, Clark, Timothy, Chapman, Karena W., Auras, Florian

Journal:

Nature Chemistry

Year:

2016

Language:

english

File:

PDF, 6.47 MB

english, 2016

2

Vegetarian diet and mental health: Cross-sectional and longitudinal analyses in culturally diverse samples

Lavallee, Kristen, Zhang, Xiao Chi, Michelak, Johannes, Schneider, Silvia, Margraf, Jürgen

Journal:

Journal of Affective Disorders

Year:

2019

Language:

english

File:

PDF, 265 KB

english, 2019

3

Carbon Nanodots: Toward a Comprehensive Understanding of Their Photoluminescence

Strauss, Volker, Margraf, Johannes T., Dolle, Christian, Butz, Benjamin, Nacken, Thomas J., Walter, Johannes, Bauer, Walter, Peukert, Wolfgang, Spiecker, Erdmann, Clark, Timothy, Guldi, Dirk M.

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 937 KB

english, 2014

4

EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions

Margraf, Johannes T., Hennemann, Matthias, Meyer, Bernd, Clark, Timothy

Journal:

Journal of Molecular Modeling

Year:

2015

Language:

english

File:

PDF, 1.42 MB

english, 2015

5

Blending Through-Space and Through-Bond π–π-Coupling in [2,2′]-Paracyclophane-oligophenylenevinylene Molecular Wires

Wielopolski, Mateusz, Molina-Ontoria, Agustín, Schubert, Christina, Margraf, Johannes T., Krokos, Evangelos, Kirschner, Johannes, Gouloumis, Andreas, Clark, Timothy, Guldi, Dirk M., Martín, Nazario

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 4.75 MB

english, 2013

6

On–off switch of charge-separated states of pyridine-vinylene-linked porphyrin–C 60 conjugates detected by EPR

Kirner, Sabrina V., Arteaga, Danny, Henkel, Christian, Margraf, Johannes T., Alegret, Nuria, Ohkubo, Kei, Insuasty, Braulio, Ortiz, Alejandro, Martín, Nazario, Echegoyen, Luis, Fukuzumi, Shunichi, Cla

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 3.03 MB

english, 2015

7

EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics

Margraf, Johannes T., Hennemann, Matthias, Clark, Timothy

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 1.15 MB

english, 2020

8

Mapping Materials and Molecules

Cheng, Bingqing, Griffiths, Ryan-Rhys, Wengert, Simon, Kunkel, Christian, Stenczel, Tamas, Zhu, Bonan, Deringer, Volker L., Bernstein, Noam, Margraf, Johannes T., Reuter, Karsten, Csanyi, Gabor

Journal:

Accounts of Chemical Research

Year:

2020

File:

PDF, 7.33 MB

2020

9

p-Doped Multiwall Carbon Nanotube/Perylene Diimide Derivative Photoelectrochemical Cells for Photocurrent Generation

Anna Troeger, Marc Ledendecker, Johannes T. Margraf, Vito Sgobba, Dirk M. Guldi, Benito F. Vieweg, Erdmann Spiecker, Sabin-Lucian Suraru, Frank Würthner

Journal:

Advanced Energy Materials

Year:

2012

Language:

english

File:

PDF, 406 KB

english, 2012

10

ORIGINAL RESEARCH–EDUCATION: Frequency and Focus of Sexual History Taking in Male Patients—A Pilot Study Conducted among Swiss General Practitioners and Urologists

Giacomo Platano, Jürgen Margraf, Judith Alder, Johannes Bitzer

Journal:

The Journal of Sexual Medicine

Year:

2008

Language:

english

File:

PDF, 115 KB

english, 2008

11

Psychosocial Factors and Therapeutic Approaches in the Context of Sexual History Taking in Men: A Study Conducted among Swiss General Practitioners and Urologists

Giacomo Platano, Jürgen Margraf, Judith Alder, Johannes Bitzer

Journal:

The Journal of Sexual Medicine

Year:

2008

Language:

english

File:

PDF, 146 KB

english, 2008

12

Quantum-Dot-Sensitized Solar Cells: Understanding Linker Molecules through Theory and Experiment

Margraf, Johannes T., Ruland, Andrés, Sgobba, Vito, Guldi, Dirk M., Clark, Timothy

Journal:

Year:

2013

Language:

english

File:

PDF, 1.90 MB

english, 2013

13

Theoretical and Experimental Insights into the Surface Chemistry of Semiconductor Quantum Dots

Margraf, Johannes T., Ruland, Andrés, Sgobba, Vito, Guldi, Dirk M., Clark, Timothy

Journal:

Year:

2013

Language:

english

File:

PDF, 4.64 MB

english, 2013

14

Integrating metalloporphycenes into p-type NiO-based dye-sensitized solar cells

Feihl, Sebastian, Costa, Rubén D., Brenner, Wolfgang, Margraf, Johannes T., Casillas, Rubén, Langmar, Oliver, Browa, Anne, Shubina, Tatyana E., Clark, Timothy, Jux, Norbert, Guldi, Dirk M.

Journal:

Chemical Communications

Year:

2014

Language:

english

File:

PDF, 1.61 MB

english, 2014

15

An unsymmetrical pentacene derivative with ambipolar behavior in organic thin-film transistors

Etschel, Sebastian H., Waterloo, Andreas R., Margraf, Johannes T., Amin, Atefeh Y., Hampel, Frank, Jäger, Christof M., Clark, Timothy, Halik, Marcus, Tykwinski, Rik R.

Journal:

Chemical Communications

Year:

2013

Language:

english

File:

PDF, 1.71 MB

english, 2013

16

A Molecular Placeholder Strategy To Access a Family of Transition-Metal-Functionalized Vanadium Oxide Clusters

Kastner, Katharina, Margraf, Johannes T., Clark, Timothy, Streb, Carsten

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 528 KB

english, 2014

17

ion

Ruiz, María Belén, Margraf, Johannes T., Frolov, Alexei M.

Journal:

Physical Review A

Year:

2013

Language:

english

File:

PDF, 168 KB

english, 2013

18

Tuning the reorganization energy of electron transfer in supramolecular ensembles – metalloporphyrin, oligophenylenevinylenes, and fullerene – and the impact on electron transfer kinetics

Stangel, Christina, Schubert, Christina, Kuhri, Susanne, Rotas, Georgios, Margraf, Johannes T., Regulska, Elzbieta, Clark, Timothy, Torres, Tomás, Tagmatarchis, Nikos, Coutsolelos, Athanassios G., Gul

Journal:

Year:

2015

Language:

english

File:

PDF, 5.19 MB

english, 2015

19

Template-Dependent Photochemical Reactivity of Molecular Metal Oxides

Tucher, Johannes, Peuntinger, Katrin, Margraf, Johannes T., Clark, Timothy, Guldi, Dirk M., Streb, Carsten

Journal:

Chemistry - A European Journal

Year:

2015

Language:

english

File:

PDF, 708 KB

english, 2015

20

The Electronic Structure of Amorphous Carbon Nanodots

Margraf, Johannes T., Strauss, Volker, Guldi, Dirk M., Clark, Timothy

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 1.58 MB

english, 2015

21

Carbon Nanodots: Supramolecular Electron Donor-Acceptor Hybrids Featuring Perylenediimides

Strauss, Volker, Margraf, Johannes T., Dirian, Konstantin, Syrgiannis, Zois, Prato, Maurizio, Wessendorf, Cordula, Hirsch, Andreas, Clark, Timothy, Guldi, Dirk M.

Journal:

Angewandte Chemie International Edition

Year:

2015

Language:

english

File:

PDF, 2.05 MB

english, 2015

22

A Carbon-Carbon Hybrid – Immobilizing Carbon Nanodots and Carbon Nanotubes

Strauβ, Volker, Margraf, Johannes, Clark, Prof. Dr. Tim, Guldi, Dirk M.

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 3.38 MB

english, 2015

23

From Benzodithiophene to Diethoxy-Benzodithiophene Covalent Organic Frameworks - Structural Investigations

Lohse, Maria S, Rotter, Julian M, Margraf, Johannes, Werner, Veronika, Becker, Matthias Richard, Herbert, Simon, Knochel, Paul, Clark, Tim, Bein, Thomas, Medina, Dana

Journal:

Year:

2016

Language:

english

File:

PDF, 1.70 MB

english, 2016

24

Using Carbon Nanodots as Inexpensive and Environmentally Friendly Sensitizers in Mesoscopic Solar Cells

Margraf, Johannes, Lodermeyer, Fabian, Strauss, Volker, Haines, Philipp, Walter, Johannes, Peukert, Wolfgang, Costa, Ruben, Clark, Tim, Guldi, Dirk M.

Journal:

Nanoscale Horizons

Year:

2016

Language:

english

File:

PDF, 1.40 MB

english, 2016

25

ChemInform Abstract: Template-Dependent Photochemical Reactivity of Molecular Metal Oxides.

Tucher, Johannes, Peuntinger, Katrin, Margraf, Johannes T., Clark, Timothy, Guldi, Dirk M., Streb, Carsten

Journal:

Year:

2015

Language:

english

File:

PDF, 18 KB

english, 2015

26

Kohlenstoff-Nanopunkte: supramolekulare Elektronendonor-Akzeptor-Hybride mit Perylendiimiden

Strauss, Volker, Margraf, Johannes T., Dirian, Konstantin, Syrgiannis, Zois, Prato, Maurizio, Wessendorf, Cordula, Hirsch, Andreas, Clark, Timothy, Guldi, Dirk M.

Journal:

Angewandte Chemie

Year:

2015

Language:

german

File:

PDF, 2.04 MB

german, 2015

27

Determination of consistent semiempirical one-centre integrals based on coupled-cluster theory

Margraf, Johannes T., Claudino, Daniel, Bartlett, Rodney J.

Journal:

Molecular Physics

Year:

2016

Language:

english

File:

PDF, 756 KB

english, 2016

28

Accurate Intermolecular Potential for the C 60 Dimer: The Performance of Different Levels of Quantum Theory

Sharapa, Dmitry I., Margraf, Johannes T., Hesselmann, Andreas, Clark, Timothy

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

29

Synchronized Offset Stacking: A Concept for Growing Large-Domain and Highly Crystalline 2D Covalent Organic Frameworks

Auras, Florian, Ascherl, Laura, Hakimioun, Amir H., Margraf, Johannes T., Hanusch, Fabian C., Reuter, Stephan, Bessinger, Derya, Döblinger, Markus, Hettstedt, Christina, Karaghiosoff, Konstantin, Herb

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 5.55 MB

english, 2016

30

Theoretical investigation of interactions between palladium and fullerene in polymer

Goclon, Jakub, Winkler, Krzysztof, Margraf, Johannes T.

Journal:

Year:

2017

Language:

english

File:

PDF, 1.74 MB

english, 2017

31

Directional Charge-Carrier Transport in Oriented Benzodithiophene Covalent Organic Framework Thin Films

Medina, Dana D., Petrus, Michiel L., Jumabekov, Askhat N., Margraf, Johannes T., Weinberger, Simon, Rotter, Julian M., Clark, Timothy, Bein, Thomas

Journal:

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

32

Ionization potential optimized double-hybrid density functional approximations

Margraf, Johannes T., Verma, Prakash, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 876 KB

english, 2016

33

Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets

Margraf, Johannes T., Ranasinghe, Duminda S., Bartlett, Rodney J.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 870 KB

english, 2017

34

Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?

Ranasinghe, Duminda S., Margraf, Johannes T., Jin, Yifan, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.32 MB

english, 2017

35

Trunk muscle activation pattern in parkinsonian camptocormia as revealed with surface electromyography

Margraf, Nils G., Rogalski, Marten, Deuschl, Günther, Kuhtz-Buschbeck, Johann P.

Journal:

Parkinsonism & Related Disorders

Year:

2017

Language:

english

File:

PDF, 1.41 MB

english, 2017

36

Single-reference coupled cluster theory for multi-reference problems

Margraf, Johannes T., Perera, Ajith, Lutz, Jesse J., Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.03 MB

english, 2017

37

Screening supramolecular interactions between carbon nanodots and porphyrins.

Cadranel, Alejandro, Strauss, Volker, Margraf, Johannes, Winterfeld, Kim A., Vogl, Christoph, Đorđević, Luka, Arcudi, Francesca Pi, Hoelzel, Helen, Jux, Norbert, Prato, Maurizio, Guldi, Dirk M.

Journal:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 541 KB

english, 2017

38

Valence and charge-transfer optical properties for some Si n C m ( m , n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

Lutz, Jesse J., Duan, Xiaofeng F., Ranasinghe, Duminda S., Jin, Yifan, Margraf, Johannes T., Perera, Ajith, Burggraf, Larry W., Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.14 MB

english, 2018

39

Communication: Coupled cluster and many-body perturbation theory for fractional charges and spins

Margraf, Johannes T., Bartlett, Rodney

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 746 KB

english, 2018

40

Making the Coupled Cluster Correlation Energy Machine-Learnable

Margraf, Johannes T, Reuter, Karsten

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 477 KB

english, 2018

41

Impaired Cell Viability and Functionality of Hepatocytes After Incubation With Septic Plasma—Results of a Second Prospective Biosensor Study

Sauer, Martin, Haubner, Cristof, Richter, Georg, Ehler, Johannes, Mencke, Thomas, Mitzner, Steffen, Margraf, Stefan, Altrichter, Jens, Doß, Sandra, Nöldge-Schomburg, Gabriele

Journal:

Frontiers in Immunology

Year:

2018

Language:

english

File:

PDF, 516 KB

english, 2018

42

Strain-promoted reactivity of alkyne-containing cycloparaphenylenes

Schaub, Tobias Andreas, Margraf, Johannes T., Jasti, Ramesh, Zakharov, Lev, Reuter, Karsten

Journal:

Angewandte Chemie International Edition

Year:

2018

Language:

english

File:

PDF, 1.48 MB

english, 2018

43

Strain-promoted reactivity of alkyne-containing cycloparaphenylenes

Schaub, Tobias Andreas, Margraf, Johannes T., Jasti, Ramesh, Zakharov, Lev, Reuter, Karsten

Journal:

Angewandte Chemie

Year:

2018

Language:

english

File:

PDF, 1.48 MB

english, 2018

44

Vertical valence ionization potential benchmarks from equation-of-motion coupled cluster theory and QTP functionals

Ranasinghe, Duminda S., Margraf, Johannes T., Perera, Ajith, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 937 KB

2019

45

Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis

Margraf, Johannes T., Reuter, Karsten

Journal:

Year:

2019

Language:

english

File:

PDF, 2.01 MB

english, 2019

46

Vertical valence ionization potential benchmarks from equation-of-motion coupled cluster theory and QTP functionals

Ranasinghe, Duminda S., Margraf, Johannes T., Perera, Ajith, Bartlett, Rodney J.

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 937 KB

english, 2019

47

What is semiempirical molecular orbital theory approximating?

Margraf, Johannes T., Dral, Pavlo O.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.51 MB

english, 2019

48

Education and mental health: Do psychosocial resources matter?

Niemeyer, Helen, Bieda, Angela, Michalak, Johannes, Schneider, Silvia, Margraf, Juergen

Journal:

SSM - Population Health

Year:

2019

Language:

english

File:

PDF, 990 KB

english, 2019

49

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

Stuke, Annika, Kunkel, Christian, Golze, Dorothea, TodoroviÄ, Milica, Margraf, Johannes T., Reuter, Karsten, Rinke, Patrick, Oberhofer, Harald

Journal:

Scientific Data

Year:

2020

Language:

english

File:

PDF, 2.25 MB

english, 2020

50

SizeâExtensive Molecular Machine Learning with Global Representations

Jung, Hyunwook, Stocker, Sina, Kunkel, Christian, Oberhofer, Harald, Han, Byungchan, Reuter, Karsten, Margraf, Johannes T.

Journal:

ChemSystemsChem

Year:

2020

Language:

english

File:

PDF, 1.38 MB

english, 2020