Publications
  • Christina Stangel
  • Christina Schubert
  • Susanne Kuhri
  • Georgios Rotas
  • Johannes T. Margraf
  • Elzbieta Regulska
  • Tim Clark
  • Tomás Torres
  • Nikos Tagmatarchis
  • Athanassios G. Coutsolelos
  • Dirk Guldi

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

Nanoscale, 7, 2597–2608

(2015)

 

The Electronic Structure of Amorphous Carbon Nanodots

The Journal of Physical Chemistry. B, 119, 7258–7265

(2015)

 

Template-Dependent Photochemical Reactivity of Molecular Metal Oxides

Chemistry (Weinheim an der Bergstrasse, Germany), 21, 1–5

(2015)

 
  • Sabrina V. Kirner
  • Danny Arteaga
  • Christian Henkel
  • Johannes T. Margraf
  • Nuria Alegret
  • Kei Ohkubo
  • Braulio Insuasty
  • Alejandro Ortiz
  • Nazario Martín
  • Luis Echegoyen
  • Shunichi Fukuzumi
  • Tim Clark
  • Dirk Guldi

On–off switch of charge-separated states of pyridine-vinylene-linked porphyrin–C60 conjugates detected by EPR

Chemical Science, 6, 5994–6007

(2015)

 

Molecular wires - impact of π-conjugation and implementation of molecular bottlenecks

Chemical Society Reviews, 44, 988–998

(2015)

 
  • Johannes T. Margraf
  • Matthias Hennemann
  • Bernd Meyer
  • Tim Clark

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

Journal of molecular modeling, 21, 144

(2015)

 

Carboxylate Ion Pairing with Alkali-Metal Ions for β-Lactoglobulin and Its Role on Aggregation and Interfacial Adsorption

The Journal of Physical Chemistry B, 119, 5505–5517

(2015)

 

Carbon Nanodots: Supramolecular Electron Donor-Acceptor Hybrids Featuring Perylenediimides

Angewandte Chemie International Edition, 54, 8292–8297

(2015)

 
  • Fabian Rodler
  • Boris Schade
  • Christof M. Jäger
  • Susanne Backers
  • Frank Hampel
  • Christoph Böttcher
  • Tim Clark
  • Andreas Hirsch

Amphiphilic Perylene-Calix[4]arene Hybrids: Synthesis and Tunable Self-Assembly

Journal of the American Chemical Society, 137, 3308–3317

(2015)

 
  • Thilo Bauer
  • Christof M. Jäger
  • Meredith J. T Jordan
  • Tim Clark

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

The Journal of Chemical Physics, 143, 044114

(2015)

 

A carbon–carbon hybrid – immobilizing carbon nanodots onto carbon nanotubes

Chemical Science, 6, 6878–6885

(2015)

 
  • Christian R. Wick
  • Matthias Hennemann
  • James J. P. Stewart
  • Tim Clark

Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes

Journal of Molecular Modeling, 20, 2159

(2014)

 
  • Susanne Leitherer
  • Christof M. Jäger
  • Marcus Halik
  • Tim Clark
  • Michael Thoss

Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors

The Journal of Chemical Physics, 140, 204702

(2014)

 
  • Sebastian Feihl
  • Rubén D. Costa
  • Wolfgang Brenner
  • Johannes T. Margraf
  • Rubén Casillas
  • Oliver Langmar
  • Anne Browa
  • Tatyana Shubina
  • Norbert Jux
  • Dirk Guldi
  • Tim Clark

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

Chemical Communications, 50, 11339–11342

(2014)

 
  • Tatyana E. Shubina
  • Dmitry I. Sharapa
  • Christina Schubert
  • Dirk Zahn
  • Marcus Halik
  • Paul A. Keller
  • Stephen G. Pyne
  • Sreenu Jennepalli
  • Dirk Guldi
  • Tim Clark

Fullerene Van der Waals Oligomers as Electron Traps

Journal of the American Chemical Society, 136, 10890–10893

(2014)

 

EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations

Journal of Molecular Modeling, 20, 2331

(2014)

 
  • Katharina Kastner
  • Johannes T. Margraf
  • Tim Clark
  • Carsten Streb

A molecular placeholder strategy to access a family of transition-metal-functionalized vanadium oxide clusters

Chemistry - A European Journal, 20, 12269–12273

(2014)

 

Indentation and Self-Healing Mechanisms of a Self-Assembled Monolayer-A Combined Experimental and Modeling Study

Journal of the American Chemical Society, 136, 10718–10727

(2014)

 

Carbon Nanodots: Toward a Comprehensive Understanding of Their Photoluminescence

Journal of the American Chemical Society, 136, 17308–17316

(2014)

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

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

Journal of the American Chemical Society, 135, 10372–10381

(2013)

 

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

Langmuir, 29, 15450–15456

(2013)

 
  • Tim Clark
  • Marcus Halik
  • Matthias Hennemann
  • Christof M. Jäger

Simulating 'Soft' Electronic Devices

Beilstein Bozen Symposium on Molecular Engineering and Control, 137–150

(2013)

 

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

Langmuir, 29, 2434–2438

(2013)

 
  • Hui Li
  • Christina Schubert
  • Pavlo O. Dral
  • Rubén D. Costa
  • Andrea La Rosa
  • Jürg Thüring
  • Shi-Xia Liu
  • Chenyi Yi
  • Salvatore Filippone
  • Nazario Martín
  • Silvio Decurtins
  • Tim Clark
  • Dirk Guldi

Probing Charge Transfer in Benzodifuran-C60 Dumbbell-Type Electron Donor-Acceptor Conjugates: Ground- and Excited-State Assays

ChemPhysChem, 14, 2910–2919

(2013)

 
  • Thilo Bauer
  • Thomas Schmaltz
  • Thomas Lenz
  • Marcus Halik
  • Bernd Meyer
  • Tim Clark

Phosphonate- and Carboxylate-Based Self-Assembled Monolayers for Organic Devices: A Theoretical Study of Surface Binding on Aluminum Oxide with Experimental Support

ACS Applied Materials & Interfaces, 5, 6073–6080

(2013)

 
  • Frank R. Beierlein
  • Andreas Krause
  • Christof M. Jäger
  • Piotr Fita
  • Eric Vauthey
  • Tim Clark

Molecular Dynamics Simulations of Liquid Phase Interfaces: Understanding the Structure of the Glycerol/Water–Dodecane System

Langmuir, 29, 11898–11907

(2013)

 
  • Christof M. Jäger
  • Thomas Schmaltz
  • Michael Novak
  • Artoem Khassanov
  • Alexei Vorobiev
  • Matthias Hennemann
  • Andreas Krause
  • Hanno Dietrich
  • Dirk Zahn
  • Andreas Hirsch
  • Marcus Halik
  • Tim Clark

Improving the Charge Transport in Self-Assembled Monolayer Field-Effect Transistors: From Theory to Devices

Journal of the American Chemical Society, 135, 4893–4900

(2013)

 

Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical study

The Journal of Organic Chemistry, 78, 1894–1902

(2013)

 
  • Ahmed El Kerdawy
  • Jane S. Murray
  • Peter Politzer
  • Patrick Bleiziffer
  • Andreas Heßelmann
  • Andreas Görling
  • Tim Clark

Directional Noncovalent Interactions: Repulsion and Dispersion

Journal of Chemical Theory and Computation, 9, 2264–2275

(2013)

 
  • Berwyck L. J. Poad
  • Benjamin B. Kirk
  • Pramesh I. Hettiarachchi
  • Adam J. Trevitt
  • Stephen J. Blanksby
  • Tim Clark

Direct Detection of a Persistent Carbonyloxyl Radical in the Gas Phase

Angewandte Chemie International Edition, 52, 9301–9304

(2013)

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

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

Journal of the American Chemical Society, 135, 10372–10381

(2013)

 
  • Sebastian H. Etschel
  • Andreas R. Waterloo
  • Johannes T. Margraf
  • Atefeh Yousefi Amin
  • Frank Hampel
  • Christof M. Jäger
  • Tim Clark
  • Marcus Halik
  • Rik R. Tykwinski

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

Chemical Communications, 49, 6725–6727

(2013)

 
  • Jane S. Murray
  • Pat Lane
  • Tim Clark
  • Kevin E. Riley
  • Peter Politzer

σ-Holes, π-Holes and Electrostatically-Driven Interactions

Journal of Molecular Modeling, 18, 541–548

(2012)

 
  • Michael Salinas
  • Christof M. Jäger
  • Atefeh Yousefi Amin
  • Pavlo O. Dral
  • Timo Meyer-Friedrichsen
  • Andreas Hirsch
  • Tim Clark
  • Marcus Halik

The Relationship between Threshold Voltage and Dipolar Character of Self-Assembled Monolayers in Organic Thin-Film Transistors

Journal of the American Chemical Society, 134, 12648–12652

(2012)

 
  • Matthias Hennemann
  • Jane S. Murray
  • Peter Politzer
  • Kevin E. Riley
  • Tim Clark

Polarization-induced σ-holes and hydrogen bonding

Journal of Molecular Modeling, 18, 2461–2469

(2012)

 

Mixed self-assembled monolayer of molecules with dipolar and acceptor character-Influence on hysteresis and threshold voltage in organic thin-film transistors

Applied Physics Letters, 100, 063302

(2012)

 

Formation of a protective layer during IEC(b) test of epoxy resin loaded with silica nanoparticles

IEEE Transactions on Dielectrics and Electrical Insulation, 19, 786–792

(2012)

 

A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

Journal of Molecular Modeling, 18, 3455–3466

(2012)

 
  • Agustín Molina-Ontoria
  • Mateusz Wielopolski
  • Julian Gebhardt
  • Andreas Gouloumis
  • Tim Clark
  • Dirk Guldi
  • Nazario Martín

[2,2′]Paracyclophane-Based π-Conjugated Molecular Wires Reveal Molecular-Junction Behavior

Journal of the American Chemical Society, 133, 2370–2373

(2011)

 
  • Mateusz Wielopolski
  • José Santos
  • Beatriz M. Illescas
  • Alejandro Ortiz
  • Braulio Insuasty
  • Thilo Bauer
  • Tim Clark
  • Dirk Guldi
  • Nazario Martín

Vinyl spacers—tuning electron transfer through fluorene-based molecular wires

Energy & Environmental Science, 4, 765–771

(2011)

 
  • Gustavo de Miguel
  • Mateusz Wielopolski
  • David I. Schuster
  • Michael A. Fazio
  • Olivia P. Lee
  • Christopher K. Haley
  • Angy L. Ortiz
  • Luis Echegoyen
  • Tim Clark
  • Dirk Guldi

Triazole Bridges as Versatile Linkers in Electron Donor–Acceptor Conjugates

Journal of the American Chemical Society, 133, 13036–13054

(2011)

 

Semiempirical UNO–CAS and UNO–CI: Method and Applications in Nanoelectronics

The Journal of Physical Chemistry A, 115, 11303–11312

(2011)

 
  • Frank R. Beierlein
  • G. Geoff Kneale
  • Tim Clark

Predicting the Effects of Basepair Mutations in DNA-Protein Complexes by Thermodynamic Integration

Biophysical Journal, 101, 1130–1138

(2011)

 

Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation

ChemPhysChem, 12, 2581–2589

(2011)

 
  • Gül Altinbas Özpinar
  • Dieter E. Kaufmann
  • Tim Clark

Formation of the Vilsmeier-Haack complex: the performance of different levels of theory

Journal of Molecular Modeling, 17, 3209–3217

(2011)

 
  • Norman Schmidt
  • Tim Clark
  • Stephen G. Urquhart
  • Rainer H. Fink

Electron-vibron coupling in halogenated acenaphthenequinone upon O K-edge soft x-ray absorption

The Journal of Chemical Physics, 135, 144301

(2011)

 

AM1* parameters for palladium and silver

Journal of Molecular Modeling, 17, 2585–2600

(2011)

 

The local electron affinity for non-minimal basis sets

Journal of Molecular Modeling, 16, 1231–1238

(2010)

 
  • Karin Rosenlehner
  • Boris Schade
  • Christoph Böttcher
  • Christof M. Jäger
  • Tim Clark
  • Frank Wilhelm Heinemann
  • Andreas Hirsch

Sodium Effect on Self-Organization of Amphiphilic Carboxylates: Formation of Structured Micelles and Superlattices

Chemistry - A European Journal, 16, 9544–9554

(2010)

 

Self-Assembly of Structurally Persistent Micelles Is Controlled by Specific-Ion Effects and Hydrophobic Guests

Langmuir, 26, 10460–10466

(2010)

 

Dendronizing and Metalating trans-2 C60 Tetraaryl Porphyrins-A Versatile Approach Toward Water-Soluble Donor-Acceptor Conjugates

Chemistry - A European Journal, 16, 10797–10807

(2010)

 
  • Mateusz Wielopolski
  • Gustavo de Miguel
  • Cornelia van der Pol
  • Linda Brinkhaus
  • Georgios Katsukis
  • Martin R. Bryce
  • Tim Clark
  • Dirk Guldi

Control over Charge Transfer through Molecular Wires by Temperature and Chemical Structure Modifications

ACS nano, 4, 6449–6462

(2010)

 

AM1* parameters for manganese and iron

Journal of Molecular Modeling, 16, 1109–1126

(2010)

 

AM1* parameters for cobalt and nickel

Journal of Molecular Modeling, 16, 29–47

(2010)

 

The morphology of integrated self-assembled monolayers and their impact on devices – A computational and experimental approach

Organic Electronics, 11, 1476–1482

(2010)

 

An improved generalized AMBER force field (GAFF) for urea

Journal of Molecular Modeling, 16, 1427–1440

(2010)

 
  • Augustín Molina-Ontoria
  • Gustavo Fernández
  • Mateusz Wielopolski
  • Carmen Atienza
  • Luis Sánchez
  • Andreas Gouloumis
  • Tim Clark
  • Nazario Martín
  • Dirk Guldi

Self-Association and Electron Transfer in Donor−Acceptor Dyads Connected by meta-Substituted Oligomers

Journal of the American Chemical Society, 131, 12218–12229

(2009)

 

Counterions Control the Self-Assembly of Structurally Persistent Micelles: Theoretical Prediction and Experimental Observation of Stabilization by Sodium Ions

Chemistry - A European Journal, 15, 8586–8592

(2009)

 

AM1* parameters for vanadium and chromium

Journal of Molecular Modeling, 15, 1253–1269

(2009)

 

AM1* parameters for bromine and iodine

Journal of Molecular Modeling, 15, 295–308

(2009)

 

p-Phenyleneethynylene Molecular Wires: Influence of Structure on Photoinduced Electron-Transfer Properties

Chemistry - A European Journal, 14, 6379–6390

(2008)