Zeitschrift: The Journal of Chemical Physics

2024

Steinrücken, Elisa ; Weigler, Max ; Kloth, Sebastian ; Vogel, Michael:
Complex dynamics of partially freezable confined water revealed by combined experimental and computational studies.
In: The Journal of Chemical Physics. Bd. 161 (2024) . - 014706.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0215451

Yao, Yuxuan ; Oberhofer, Harald:
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization.
In: The Journal of Chemical Physics. Bd. 161 (2024) Heft 7 . - 074102.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0223540

Brütting, Moritz ; Bahmann, Hilke ; Kümmel, Stephan:
Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation.
In: The Journal of Chemical Physics. Bd. 160 (2024) Heft 18 . - 181101.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0204379

2023

Volpert, Sabrina ; Hashemi, Zohreh ; Förster, Johannes ; Marques, Mario R. G. ; Schelter, Ingo ; Kümmel, Stephan ; Leppert, Linn:
Delocalized electronic excitations and their role in directional charge transfer in the reaction center of Rhodobacter sphaeroides.
In: The Journal of Chemical Physics. Bd. 158 (2023) Heft 19 . - 195102.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0139691

Sommermann, Daniel ; Köhler, Werner:
Diffusion and thermodiffusion of the ternary system polystyrene + toluene + cyclohexane.
In: The Journal of Chemical Physics. Bd. 159 (2023) Heft 16 . - 164904.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0176432

Aschebrock, Thilo ; Lebeda, Timo ; Brütting, Moritz ; Richter, Rian ; Schelter, Ingo ; Kümmel, Stephan:
Exact exchange-like electric response from a meta-generalized gradient approximation : A semilocal realization of ultranonlocality.
In: The Journal of Chemical Physics. Bd. 159 (2023) Heft 23 . - 234107.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0173776

Sammüller, Florian ; de las Heras, Daniel ; Schmidt, Matthias:
Inhomogeneous steady shear dynamics of a three-body colloidal gel former.
In: The Journal of Chemical Physics. Bd. 158 (2023) Heft 5 . - 054908.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0130655

Ghan, Simiam ; Diesen, Elias ; Kunkel, Christian ; Reuter, Karsten ; Oberhofer, Harald:
Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns-Anderson chemisorption function.
In: The Journal of Chemical Physics. Bd. 158 (2023) Heft 23 . - 234103.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0151009

Richter, Rian ; Aschebrock, Thilo ; Schelter, Ingo ; Kümmel, Stephan:
Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory : Importance of the current density correction.
In: The Journal of Chemical Physics. Bd. 159 (2023) Heft 12 . - 124117.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0167972

Vondrák, Martin ; Reuter, Karsten ; Margraf, Johannes T.:
q-pac: A Python Package for Machine Learned Charge Equilibration Models.
In: The Journal of Chemical Physics. Bd. 159 (2023) . - 054109.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0156290

2022

Brütting, Moritz ; Bahmann, Hilke ; Kümmel, Stephan:
Hybrid functionals with local range separation : Accurate atomization energies and reaction barrier heights.
In: The Journal of Chemical Physics. Bd. 156 (2022) Heft 10 . - 104109.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0082957

Laniel, Dominique ; Fedotenko, Timofey ; Winkler, Björn ; Aslandukova, Alena ; Aslandukov, Andrii ; Aprilis, Georgios ; Chariton, Stella ; Milman, Victor ; Prakapenka, Vitali ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia:
A reentrant phase transition and a novel polymorph revealed in high-pressure investigations of CF₄ up to 46.5 GPa.
In: The Journal of Chemical Physics. Bd. 156 (2022) Heft 4 . - 044503.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0079402

Keller, Elisabeth ; Tsatsoulis, Theodoros ; Reuter, Karsten ; Margraf, Johannes T.:
Regularized Second-Order Correlation Methods for Extended Systems.
In: The Journal of Chemical Physics. Bd. 156 (2022) . - 024106.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0078119

Eckert, Tobias ; Schmidt, Matthias ; de las Heras, Daniel:
Sedimentation path theory for mass-polydisperse colloidal systems.
In: The Journal of Chemical Physics. Bd. 157 (2022) Heft 23 . - 234901.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0129916

Sommermann, Daniel ; Schraml, Marcel ; Köhler, Werner:
Thermodiffusion of polymer solutions and colloidal dispersions in mixed solvents.
In: The Journal of Chemical Physics. Bd. 157 (2022) . - 194903.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0128626

2021

Schörner, Christian ; Lippitz, Markus:
High-Q plasmonic nanowire-on-mirror resonators by atomically smooth single-crystalline silver flakes.
In: The Journal of Chemical Physics. Bd. 155 (2021) Heft 23 . - 234202.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0074387

Maier, Johannes ; Weller, Tina ; Thelakkat, Mukundan ; Köhler, Jürgen:
Long-term switching of single photochromic triads based on dithienylcyclopentene and fluorophores at cryogenic temperatures.
In: The Journal of Chemical Physics. Bd. 155 (2021) Heft 1 . - 014901.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0056815

Kunsel, Tenzin ; Günther, Lisa M. ; Köhler, Jürgen ; Jansen, Thomas L. C. ; Knoester, Jasper:
Probing size variations of molecular aggregates inside chlorosomes using single-object spectroscopy.
In: The Journal of Chemical Physics. Bd. 155 (2021) Heft 12 . - 124310.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0061529

Sammüller, Florian ; Schmidt, Matthias:
Adaptive Brownian Dynamics.
In: The Journal of Chemical Physics. Bd. 155 (2021) . - 134107.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0062396

Timmermann, Jakob ; Lee, Yonghyuk ; Staacke, Carsten G. ; Margraf, Johannes T. ; Scheurer, Christoph ; Reuter, Karsten:
Data-Efficient Iterative Training of Gaussian Approximation Potentials: Application to Surface Structure Determination of Rutile IrO₂ and RuO₂.
In: The Journal of Chemical Physics. Bd. 55 (2021) . - 244107.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0071249

2020

Kick, Matthias ; Scheurer, Christoph ; Oberhofer, Harald:
Formation and stability of small polarons at the lithium-terminated Li₄Ti₅O₁₂ (LTO)(111) surface.
In: The Journal of Chemical Physics. Bd. 153 (2020) Heft 14 . - 144701.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0021443

Hofmann, Fabian ; Kümmel, Stephan:
Molecular excitations from meta-generalized gradient approximations in the Kohn–Sham scheme.
In: The Journal of Chemical Physics. Bd. 153 (2020) Heft 11 . - 114106.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0023657

Kehrer, Juliana ; Richter, Rian ; Förster, Johannes ; Schelter, Ingo ; Kümmel, Stephan:
Self-interaction correction, electrostatic, and structural influences on time-dependent density functional theory excitations of bacteriochlorophylls from the light-harvesting complex 2.
In: The Journal of Chemical Physics. Bd. 153 (2020) Heft 14 . - 144114.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0014938

Pur, Bastian ; Köhler, Werner ; Morozov, Konstantin I.:
The Soret effect of halobenzenes in n-alkanes : The pseudo-isotope effect and thermophobicities.
In: The Journal of Chemical Physics. Bd. 152 (2020) . - 054501.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5141055

Körber, Thomas ; Stäglich, Robert ; Gainaru, Catalin ; Böhmer, Roland ; Rößler, Ernst:
Systematic differences in the relaxation stretching of polar molecular liquids probed by dielectric vs magnetic resonance and photon correlation spectroscopy.
In: The Journal of Chemical Physics. Bd. 153 (2020) Heft 12 . - 124510.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0022155

Zapf, Daniel ; Köhler, Werner:
Thermal and solutal non-equilibrium fluctuations in a polymer solution.
In: The Journal of Chemical Physics. Bd. 153 (2020) . - 224902.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0030854

Zhumagulov, Yaroslav V. ; Vagov, Alexei ; Gulevich, Dmitry R. ; Faria Junior, Paulo E. ; Perebeinos, Vasili:
Trion induced photoluminescence of a doped MoS₂ monolayer.
In: The Journal of Chemical Physics. Bd. 153 (2020) Heft 4 . - 044132.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0012971

Kunsel, T. ; Löhner, Alexander ; Mayo, J. J. ; Köhler, Jürgen ; Jansen, Thomas L. C. ; Knoester, J.:
Unraveling intra-aggregate structural disorder using single-molecule spectroscopy.
In: The Journal of Chemical Physics. Bd. 153 (2020) Heft 13 . - 134304.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0023551

Hoffmann, Lars ; Beerwerth, Joachim ; Greim, Dominik ; Senker, Jürgen ; Sternemann, Christian ; Hiller, Wolf ; Böhmer, Roland:
Reorientational dynamics of trimethoxyboroxine : A molecular glass former studied by dielectric spectroscopy and ¹¹B nuclear magnetic resonance.
In: The Journal of Chemical Physics. Bd. 152 (2020) Heft 3 . - 034503.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5129769

2019

Muschielok, Christoph ; Oberhofer, Harald:
Aspects of semiconductivity in soft, porous metal-organic framework crystals.
In: The Journal of Chemical Physics. Bd. 151 (2019) Heft 1 . - 015102.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5108995

Schelter, Ingo ; Förster, Johannes ; Gardiner, Alastair T. ; Roszak, Aleksander W. ; Cogdell, Richard J. ; Ullmann, G. Matthias ; de Queiroz, Thiago Branquinho ; Kümmel, Stephan:
Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2.
In: The Journal of Chemical Physics. Bd. 151 (2019) Heft 13 . - 134114.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5116779

Aschebrock, Thilo ; Kümmel, Stephan:
Exploring local range separation : The role of spin scaling and one-electron self-interaction.
In: The Journal of Chemical Physics. Bd. 151 (2019) Heft 15 . - 154108.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5121731

Hille, Christoph ; Ringe, Stefan ; Deimel, Martin ; Kunkel, Christian ; Acree, William E. ; Reuter, Karsten ; Oberhofer, Harald:
Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme.
In: The Journal of Chemical Physics. Bd. 150 (2019) Heft 4 . - 041710.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5050938

Schraml, Marcel ; Sommer, Felix ; Pur, Bastian ; Köhler, Werner ; Zimmermann, G. ; Witusiewicz, V. T. ; Sturz, L.:
Measurement of non-isothermal transport coefficients in a near-eutectic succinonitrile/(d)camphor mixture.
In: The Journal of Chemical Physics. Bd. 150 (2019) . - 204508.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5098879

Krinninger, Philip ; Schmidt, Matthias:
Power functional theory for active Brownian particles : General formulation and power sum rules.
In: The Journal of Chemical Physics. Bd. 150 (2019) Heft 7 . - 074112.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5061764

Geigenfeind, Thomas ; de las Heras, Daniel:
Principal component analysis of the excluded area of two-dimensional hard particles.
In: The Journal of Chemical Physics. Bd. 150 (2019) Heft 18 . - 184906.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5092865

Galand, Quentin ; Van Vaerenbergh, Stéfan ; Köhler, Werner ; Khlybov, Oleg ; Lyubimova, Tatyana ; Mialdun, Aliaksandr ; Ryzhkov, Ilya ; Shevtsova, Valentina ; Triller, Thomas:
Results of the DCMIX1 experiment on measurement of Soret coefficients in ternary mixtures of hydrocarbons under microgravity conditions on the ISS.
In: The Journal of Chemical Physics. Bd. 151 (2019) . - 134502.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5100595

Kick, Matthias ; Oberhofer, Harald:
Towards a transferable design of solid-state embedding models on the example of a rutile TiO₂ (110) surface.
In: The Journal of Chemical Physics. Bd. 151 (2019) Heft 18 . - 184114.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5125204

Margraf, Johannes T. ; Kunkel, Christian ; Reuter, Karsten:
Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities.
In: The Journal of Chemical Physics. Bd. 150 (2019) . - 244116.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5094788

Ranasinghe, Duminda S. ; Margraf, Johannes T. ; Perera, Ajith ; Bartlett, Rodney J.:
Vertical Valence Ionization Potential Benchmarks from Equation-of-Motion Coupled Cluster Theory and QTP Functionals.
In: The Journal of Chemical Physics. Bd. 150 (2019) Heft 7 . - 074108.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5084728

2018

Milward, Jonathan D. ; Marcus, Max ; Köhler, Anna ; Barford, William:
Extracting structural information from MEH-PPV optical spectra.
In: The Journal of Chemical Physics. Bd. 149 (2018) . - 044903.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5041938

Li, Xiayue ; Curtis, Farren S. ; Rose, Timothy ; Schober, Christoph ; Vazquez-Mayagoitia, Alvaro ; Reuter, Karsten ; Oberhofer, Harald ; Marom, Noa:
Genarris : Random generation of molecular crystal structures and fast screening with a Harris approximation.
In: The Journal of Chemical Physics. Bd. 148 (2018) Heft 24 . - 241701.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5014038

Daddi-Moussa-Ider, Abdallah ; Lisicki, Maciej ; Gekle, Stephan ; Menzel, Andreas M. ; Löwen, Hartmut:
Hydrodynamic coupling and rotational mobilities near planar elastic membranes.
In: The Journal of Chemical Physics. Bd. 149 (2018) Heft 1 . - 014901.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5032304

Hofmann, Fabian ; Schelter, Ingo ; Kümmel, Stephan:
Linear response time-dependent density functional theory without unoccupied states : The Kohn-Sham-Sternheimer scheme revisited.
In: The Journal of Chemical Physics. Bd. 149 (2018) Heft 2 . - 024105.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5030652

Schmidt, Matthias:
Power functional theory for Newtonian many-body dynamics.
In: The Journal of Chemical Physics. Bd. 148 (2018) Heft 4 . - 044502.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5008608

Mohamed, Fathia ; Flämig, Max ; Hofmann, Marius ; Heymann, Lutz ; Willner, L. ; Fatkullin, Nail ; Aksel, Nuri ; Rößler, Ernst:
Scaling analysis of the viscoelastic response of linear polymers.
In: The Journal of Chemical Physics. Bd. 149 (2018) Heft 4 . - 044902.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5038643

Vargas-Barbosa, Nella M. ; Roling, Bernhard:
Time-resolved determination of the potential of zero charge at polycrystalline Au/ionic liquid interfaces.
In: The Journal of Chemical Physics. Bd. 148 (2018) Heft 19 . - 193820.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5016300

2017

Rudnick, Alexander ; Kass, Kim-Julia ; Preis, Eduard ; Scherf, Ullrich ; Bässler, Heinz ; Köhler, Anna:
Interplay of localized pyrene chromophores and π−conjugation in novel poly(2,7- pyrene) ladder polymers.
In: The Journal of Chemical Physics. Bd. 146 (2017) . - 174903.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4982046

Reuter, Karsten ; Plaisance, Craig P. ; Oberhofer, Harald ; Andersen, Mie:
Perspective: On the active site model in computational catalyst screening.
In: The Journal of Chemical Physics. Bd. 146 (2017) Heft 4 . - 040901.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4974931

Ringe, Stefan ; Oberhofer, Harald ; Reuter, Karsten:
Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations : Neutral solutes in aqueous monovalent salt solutions.
In: The Journal of Chemical Physics. Bd. 146 (2017) Heft 13 . - 134103.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4978850

Lapeira, Estela ; Gebhardt, Matthias ; Triller, Thomas ; Mialdun, Aliaksandr ; Köhler, Werner ; Shevtsova, Valentina ; Bou-Ali, M. M.:
Transport properties of the binary mixtures of the three organic liquids toluene, methanol, and cyclohexane.
In: The Journal of Chemical Physics. Bd. 146 (2017) . - 094507.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4977078

Wu, Hao ; Nüske, Feliks ; Paul, Fabian ; Klus, Stefan ; Koltai, Peter ; Noé, Frank:
Variational Koopman models : Slow collective variables and molecular kinetics from short off-equilibrium simulations.
In: The Journal of Chemical Physics. Bd. 146 (2017) Heft 15 . - 154104.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4979344

2016

Schober, Christoph ; Reuter, Karsten ; Oberhofer, Harald:
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values.
In: The Journal of Chemical Physics. Bd. 144 (2016) Heft 5 . - 054103.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4940920

Schindler, Thomas ; Schmidt, Matthias:
Dynamic pair correlations and superadiabatic forces in a dense Brownian liquid.
In: The Journal of Chemical Physics. Bd. 145 (2016) Heft 6 . - 064506.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4960031

Reichenberger, Markus ; Love, John A. ; Rudnick, Alexander ; Bagnich, Sergey ; Panzer, Fabian ; Stradomska, Anna ; Bazan, Guillermo C. ; Nguyen, Thuc-Quyen ; Köhler, Anna:
The effect of intermolecular interaction on excited states in p − DTS(FBTTH₂)₂.
In: The Journal of Chemical Physics. Bd. 144 (2016) Heft 7 . - 074904.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4941700

Daddi Moussa Ider, Abdallah ; Gekle, Stephan:
Hydrodynamic interaction between particles near elastic interfaces.
In: The Journal of Chemical Physics. Bd. 145 (2016) Heft 1 . - 014905.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4955099

Rudnick, Alexander ; Bagnich, Sergey ; Wagner, Daniel ; Athanasopoulos, Stavros ; Strohriegl, Peter ; Köhler, Anna:
The influence of torsion on excimer formation in bipolar host materials for blue phosphorescent OLEDs.
In: The Journal of Chemical Physics. Bd. 144 (2016) Heft 21 . - 214906.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4953102

Koltai, Peter ; Ciccotti, Giovanni ; Schütte, Christof:
On metastability and Markov state models for non-stationary molecular dynamics.
In: The Journal of Chemical Physics. Bd. 145 (2016) Heft 17 . - 174103.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4966157

Seiferling, Felix ; de las Heras, Daniel ; Telo da Gama, Margarida M.:
Percolation in binary and ternary mixtures of patchy colloids.
In: The Journal of Chemical Physics. Bd. 145 (2016) Heft 7 . - 074903.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4960808

Scheck, Johanna ; Drechsler, Markus ; Ma, X. ; Stöckl, M. T. ; Konsek, J. ; Schwaderer, J. B. ; Stadler, S. M. ; De Yoreo, J. J. ; Gebauer, Denis:
Polyaspartic acid facilitates oxolation within iron(iii) oxide pre-nucleation clusters and drives the formation of organic-inorganic composites.
In: The Journal of Chemical Physics. Bd. 145 (2016) Heft 21 . - 211917.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4963738

Schaaf, Christian ; Gekle, Stephan:
Spatially resolved dielectric constant of confined water and its connection to the non-local nature of bulk water.
In: The Journal of Chemical Physics. Bd. 145 (2016) Heft 8 . - 084901.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4960775

Puljiz, Mate ; Orlishausen, Michael ; Köhler, Werner ; Menzel, Andreas M.:
Thermophoretically induced large-scale deformations around microscopic heat centers.
In: The Journal of Chemical Physics. Bd. 144 (2016) . - 184903.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4948729

2015

Geigenfeind, Thomas ; Rosenzweig, Sebastian ; Schmidt, Matthias ; de las Heras, Daniel:
Confinement of two-dimensional rods in slit pores and square cavities.
In: The Journal of Chemical Physics. Bd. 142 (2015) Heft 17 . - 174701.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4919307

Kraisler, Eli ; Schmidt, Tobias ; Kümmel, Stephan ; Kronik, Leeor:
Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue.
In: The Journal of Chemical Physics. Bd. 143 (2015) Heft 10 . - 104105.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4930119

Kubas, Adam ; Hoffmann, Felix ; Heck, Alexander ; Oberhofer, Harald ; Elstner, Marcus ; Blumberger, Jochen:
Erratum: "Electronic couplings for molecular charge transfer : Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)].
In: The Journal of Chemical Physics. Bd. 142 (2015) Heft 12 . - 129905.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4916382

Schmidt, Matthias:
Quantum power functional theory for many-body dynamics.
In: The Journal of Chemical Physics. Bd. 143 (2015) Heft 17 . - 174108.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4934881

Consani, Cristina ; Koch, Federico ; Panzer, Fabian ; Unger, Thomas ; Köhler, Anna ; Brixner, Tobias:
Relaxation dynamics and exciton energy transfer in the low-temperature phase of MEH-PPV.
In: The Journal of Chemical Physics. Bd. 142 (2015) Heft 21 . - 212429.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4918645

Kunkel, Donna A. ; Hooper, James ; Simpson, Scott ; Miller, Daniel P. ; Routaboul, Lucie ; Braunstein, Pierre ; Doudin, Bernard ; Beniwal, Sumit ; Dowben, Peter A. ; Skomski, Ralph ; Zurek, Eva ; Enders, Axel:
Self-assembly of strongly dipolar molecules on metal surfaces.
In: The Journal of Chemical Physics. Bd. 142 (2015) Heft 10 . - 101921.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4907943

Gebhardt, Matthias ; Köhler, Werner:
Soret, thermodiffusion, and mean diffusion coefficients of the ternary mixture n-dodecane+isobutylbenzene+1,2,3,4-tetrahydronaphthalene.
In: The Journal of Chemical Physics. Bd. 143 (2015) . - 164511.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4934718

Branquinho de Queiroz, Thiago ; Kümmel, Stephan:
Tuned range separated hybrid functionals for solvated low bandgap oligomers.
In: The Journal of Chemical Physics. Bd. 143 (2015) Heft 3 . - 034101.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4926468

Gebhardt, Matthias ; Köhler, Werner:
What can be learned from optical two-color diffusion and thermodiffusion experiments on ternary fluid mixtures?
In: The Journal of Chemical Physics. Bd. 142 (2015) . - 084506.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4908538

2014

Branquinho de Queiroz, Thiago ; Kümmel, Stephan:
Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder : Exploring range-separation tuning.
In: The Journal of Chemical Physics. Bd. 141 (2014) Heft 8 . - 084303.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4892937

Rinne, Klaus F. ; Gekle, Stephan ; Netz, Roland R.:
Dissecting ion-specific dielectric spectra of sodium-halide solutions into solvation water and ionic contributions.
In: The Journal of Chemical Physics. Bd. 141 (2014) Heft 21 . - 214502.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4901927

Brader, Joseph M. ; Schmidt, Matthias:
Dynamic correlations in Brownian many-body systems.
In: The Journal of Chemical Physics. Bd. 140 (2014) Heft 3 . - 034104.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4861041

Kubas, Adam ; Hoffmann, Felix ; Heck, Alexander ; Oberhofer, Harald ; Elstner, Marcus ; Blumberger, Jochen:
Electronic couplings for molecular charge transfer : Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations.
In: The Journal of Chemical Physics. Bd. 140 (2014) Heft 10 . - 104105.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4867077

Berger, Daniel ; Logsdail, Andrew J. ; Oberhofer, Harald ; Farrow, Matthew R. ; Catlow, C. Richard A. ; Sherwood, Paul ; Sokol, Alexey A. ; Blum, Volker ; Reuter, Karsten:
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.
In: The Journal of Chemical Physics. Bd. 141 (2014) Heft 2 . - 024105.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4885816

Sobolev, Yaroslav I. ; Naumov, Andrei V. ; Vainer, Yuri G. ; Kador, Lothar:
Low Temperature Spectral Dynamics of Single Molecules in Ultrathin Polymer Films.
In: The Journal of Chemical Physics. Bd. 140 (2014) Heft 20 . - 204907.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4879062

Schmidt, Tobias ; Kraisler, Eli ; Makmal, Adi ; Kronik, Leeor ; Kümmel, Stephan:
A self-interaction-free local hybrid functional : Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues.
In: The Journal of Chemical Physics. Bd. 140 (2014) Heft 18 . - 18A510.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4865942

Hartmann, Steffen ; Wittko, Gerhard ; Schock, Florian ; Gross, Wolfgang ; Lindner, Florian ; Köhler, Werner ; Morozov, Konstantin I.:
Thermophobicity of liquids : Heats of transport in mixtures as pure component properties - The case of arbitrary concentration.
In: The Journal of Chemical Physics. Bd. 141 (2014) . - 134503.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4896776

2013

Rovigatti, Lorenzo ; de las Heras, Daniel ; Tavares, José Maria ; Telo da Gama, Margarida M. ; Sciortino, Francesco:
Computing the phase diagram of binary mixtures : A patchy particle case study.
In: The Journal of Chemical Physics. Bd. 138 (2013) Heft 16 . - 164904.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4802026

Gebhardt, Matthias ; Köhler, Werner ; Mialdun, Aliaksandr ; Yasnou, Viktar ; Shevtsova, Valentina:
Diffusion, thermal diffusion, and Soret coefficients and optical contrast factors of the binary mixtures of dodecane, isobutylbenzene, and 1,2,3,4-tetrahydronaphthalene.
In: The Journal of Chemical Physics. Bd. 138 (2013) . - 114503.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4795432

Oberhofer, Harald ; Reuter, Karsten:
First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts.
In: The Journal of Chemical Physics. Bd. 139 (2013) Heft 4 . - 044710.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4816484

Brader, Joseph M. ; Schmidt, Matthias:
Nonequilibrium Ornstein-Zernike relation for Brownian many-body dynamics.
In: The Journal of Chemical Physics. Bd. 139 (2013) Heft 10 . - 104108.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4820399

Schmidt, Matthias ; Brader, Joseph M.:
Power functional theory for Brownian dynamics.
In: The Journal of Chemical Physics. Bd. 138 (2013) Heft 21 . - 214101.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4807586

Yamagata, Hajime ; Hestand, Nicholas J. ; Spano, Frank C. ; Köhler, Anna ; Scharsich, Christina ; Hoffmann, Sebastian T. ; Bässler, Heinz:
The red-phase of poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV) : A disordered HJ-aggregate.
In: The Journal of Chemical Physics. Bd. 139 (2013) Heft 11 . - 114903.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4819906

Karolewski, Andreas ; Kronik, Leeor ; Kümmel, Stephan:
Using optimally tuned range separated hybrid functionals in ground-state calculations : Consequences and caveats.
In: The Journal of Chemical Physics. Bd. 138 (2013) Heft 20 . - 204115.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4807325

2012

Gekle, Stephan ; Netz, Roland R.:
Anisotropy in the Dielectric Spectrum of Hydration Water and its Relation to Water Dynamics.
In: The Journal of Chemical Physics. Bd. 137 (2012) Heft 10 . - 104704.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4749380

Mialdun, Aliaksandr ; Yasnou, Viktar ; Shevtsova, Valentina ; Königer, Andreas ; Köhler, Werner ; Alonso de Mezquia, David ; Bou-Ali, M. M.:
A comprehensive study of diffusion, thermodiffusion, and Soret coefficients of water-isopropanol mixtures.
In: The Journal of Chemical Physics. Bd. 136 (2012) . - 244512.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4730306

Kupenko, Ilya ; Dubrovinsky, Leonid ; Dmitriev, Vladimir ; Dubrovinskaia, Natalia:
In situ Raman spectroscopic study of the pressure induced structural changes in ammonia borane.
In: The Journal of Chemical Physics. Bd. 137 (2012) Heft 7 . - 074506.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4746074

Gnan, Nicoletta ; de las Heras, Daniel ; Tavares, José Maria ; Telo da Gama, Margarida M. ; Sciortino, Francesco:
Properties of patchy colloidal particles close to a surface : A Monte Carlo and density functional study.
In: The Journal of Chemical Physics. Bd. 137 (2012) Heft 8 . - 084704.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4746428

Köhler, Anna ; Khan, Amena L. T. ; Wilson, Joanne S. ; Dosche, Carsten ; Al-Suti, Mohammed K. ; Shah, Hakikulla H. ; Khan, Muhammad S.:
The role of C-H and C-C stretching modes in the intrinsic non-radiative decay of triplet states in a Pt-containing conjugated phenylene ethynylene.
In: The Journal of Chemical Physics. Bd. 136 (2012) Heft 9 . - 094905.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3691105

Hofmann, D. ; Kümmel, Stephan:
Self-interaction correction in a real-time Kohn-Sham scheme : Access to difficult excitations in time-dependent density functional theory.
In: The Journal of Chemical Physics. Bd. 137 (2012) Heft 6 . - 064117.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4742763

Orlov, S. V. ; Naumov, Andrei V. ; Vainer, Yuri G. ; Kador, Lothar:
Spectrally Resolved Analysis of Fluorescence Blinking of Single Dye Molecules in Polymers at Low Temperatures.
In: The Journal of Chemical Physics. Bd. 137 (2012) Heft 19 . - 194903.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.4766321

2011

Schmidt, Ulrich ; Weiss, Matthias:
Anomalous diffusion of oligomerized transmembrane proteins.
In: The Journal of Chemical Physics. Bd. 134 (2011) Heft 16 . - 165101.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3582336

Karolewski, A. ; Stein, T. ; Baer, Roi ; Kümmel, Stephan:
Communication : Tailoring the optical gap in light-harvesting molecules.
In: The Journal of Chemical Physics. Bd. 134 (2011) Heft 15 . - 151101.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3581788

de las Heras, Daniel ; Varga, Szabolcs ; Vesely, Franz J.:
Mesophase formation in a system of top-shaped hard molecules : Density functional theory and Monte Carlo simulation.
In: The Journal of Chemical Physics. Bd. 134 (2011) Heft 21 . - 214902.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3596749

Schwarz, Ingmar ; Fortini, Andrea ; Wagner, Claudia Simone ; Wittemann, Alexander ; Schmidt, Matthias:
Monte Carlo computer simulations and electron microscopy of colloidal cluster formation via emulsion droplet evaporation.
In: The Journal of Chemical Physics. Bd. 135 (2011) Heft 24 . - 244501.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3672106

de las Heras, Daniel ; Tavares, José Maria ; da Gama, Margarida M. Telo:
Phase diagrams of binary mixtures of patchy colloids with distinct numbers and types of patches : The empty fluid regime.
In: The Journal of Chemical Physics. Bd. 134 (2011) Heft 10 . - 104904.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3561396

Schwaiger, Florian ; Zimmermann, Walter ; Köhler, Werner:
Transient cage formation around hot gold colloids dispersed in polymer solutions.
In: The Journal of Chemical Physics. Bd. 135 (2011) . - 224905.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3665935

2010

Oberhofer, Harald ; Blumberger, Jochen:
Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set.
In: The Journal of Chemical Physics. Bd. 133 (2010) Heft 24 . - 244105.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3507878

Königer, Andreas ; Wunderlich, Heiko ; Köhler, Werner:
Measurement of diffusion and thermal diffusion in ternary fluid mixtures using a two-color optical beam deflection technique.
In: The Journal of Chemical Physics. Bd. 132 (2010) . - 174506.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3421547

Kapahnke, Felix ; Schmidt, Ulrich ; Heermann, Dieter W. ; Weiss, Matthias:
Polymer translocation through a nanopore : The effect of solvent conditions.
In: The Journal of Chemical Physics. Bd. 132 (2010) Heft 16 . - 164904.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3400650

Reich, Hendrik ; Schmidt, Matthias:
Sedimentation equilibrium of colloidal platelets in an aligning magnetic field.
In: The Journal of Chemical Physics. Bd. 132 (2010) Heft 14 . - 144509.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3378264

Hopkins, Paul ; Fortini, Andrea ; Archer, Andrew J. ; Schmidt, Matthias:
The van Hove distribution function for Brownian hard spheres : Dynamical test particle theory and computer simulations for bulk dynamics.
In: The Journal of Chemical Physics. Bd. 133 (2010) Heft 22 . - 224505.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3511719

2009

Oberhofer, Harald ; Blumberger, Jochen:
Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions.
In: The Journal of Chemical Physics. Bd. 131 (2009) . - 064101.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3190169

Pollak, Thilo ; Köhler, Werner:
Critical assessment of diffusion coefficients in semidilute to concentrated solutions of polystyrene in toluene.
In: The Journal of Chemical Physics. Bd. 130 (2009) . - 124905.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3098403

Eremchev, I. Yu. ; Naumov, Andrei V. ; Vainer, Yuri G. ; Kador, Lothar:
Effect of Impurity Molecules on the Low-Temperature Vibrational Dynamics of Polyisobutylene : Investigation by Single-Molecule Spectroscopy.
In: The Journal of Chemical Physics. Bd. 130 (2009) Heft 18 . - 184507.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3130677

Hofmann, Christiane C. ; Bauer, Peter ; Haque, Saif A. ; Thelakkat, Mukundan ; Köhler, Jürgen:
Energy- and charge-transfer processes in flexible organic donor-acceptor dyads.
In: The Journal of Chemical Physics. Bd. 131 (2009) . - 144512.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3245955

Körzdörfer, Thomas ; Tretiak, S. ; Kümmel, Stephan:
Fluorescence quenching in an organic donor-acceptor dyad : A first principles study.
In: The Journal of Chemical Physics. Bd. 131 (2009) Heft 3 . - 034310.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3160666

Cheung, David L. ; Schmidt, Matthias:
Quenched-annealed density functional theory for interfacial behavior of hard rods at a hard rod matrix.
In: The Journal of Chemical Physics. Bd. 131 (2009) Heft 21 . - 214705.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3267728

Rosenfeldt, Sabine ; Ballauff, Matthias ; Lindner, Peter ; Harnau, Ludger:
Structure and interaction of flexible dendrimers in concentrated solution.
In: The Journal of Chemical Physics. Bd. 130 (2009) Heft 24 . - 244901.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.3155208

2008

Gollwitzer, Christian ; Turanov, Alexander ; Krekhova, Marina ; Lattermann, Günter ; Rehberg, Ingo ; Richter, Reinhard:
Measuring the deformation of a ferrogel sphere in a homogeneous magnetic field.
In: The Journal of Chemical Physics. Bd. 128 (2008) Heft 16 . - 164709.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2905212

Körzdörfer, Thomas ; Kümmel, Stephan ; Mundt, M.:
Self-interaction correction and the optimized effective potential.
In: The Journal of Chemical Physics. Bd. 129 (2008) Heft 1 . - 014110.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2944272

Crassous, Jérôme J. ; Siebenbürger, Miriam ; Ballauff, Matthias ; Drechsler, Markus ; Hajnal, David ; Henrich, Oliver ; Fuchs, Matthias:
Shear stresses of colloidal dispersions at the glass transition in equilibrium and in flow.
In: The Journal of Chemical Physics. Bd. 128 (2008) Heft 20 . - 204902.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2921801

2007

Rauch, Jürgen ; Hartung, Marianne ; Privalov, Alexei F. ; Köhler, Werner:
Correlation between thermal diffusion and solvent self-diffusion in semidilute and concentrated polymer solutions.
In: The Journal of Chemical Physics. Bd. 126 (2007) . - 214901.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2738467

Harnau, Ludger ; Rosenfeldt, Sabine ; Ballauff, Matthias:
Structure factor and thermodynamics of rigid dendrimers in solution.
In: The Journal of Chemical Physics. Bd. 127 (2007) Heft 1 . - 014901.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2750339

Scherdel, Sabine ; Schoberth, Heiko G. ; Magerle, Robert:
Visualizing the dynamics of complex spatial networks in structured fluids.
In: The Journal of Chemical Physics. Bd. 127 (2007) Heft 1 . - 014903.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2747598

2006

Zhang, Ning ; Hayer, Anna ; Al-Suti, Mohammed K. ; Al-Belushi, Rayya A. ; Khan, Muhammad S. ; Köhler, Anna:
The effect of delocalization on the exchange energy in meta- and para-linked Pt-containing carbazole polymers and monomers.
In: The Journal of Chemical Physics. Bd. 124 (2006) Heft 24 . - 244701.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2200351

Lechner, Wolfgang ; Oberhofer, Harald ; Dellago, Christoph ; Geissler, Phillip L.:
Equilibrium free energies from fast-switching trajectories with large time steps.
In: The Journal of Chemical Physics. Bd. 124 (2006) . - 044113.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2162874

Enders, Axel ; Malinowski, Nikola ; Ievlev, D. N. ; Zurek, Eva ; Autschbach, Jochen ; Kern, Klaus:
Magic alkali-fullerene compound clusters of extreme thermal stability.
In: The Journal of Chemical Physics. Bd. 125 (2006) Heft 19 . - 191102.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2400027

Hartung, Marianne ; Rauch, Jürgen ; Köhler, Werner:
Thermal diffusion of dilute polymer solutions : The role of solvent viscosity.
In: The Journal of Chemical Physics. Bd. 125 (2006) . - 214904.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2393230

Crassous, Jérôme J. ; Siebenbürger, Miriam ; Ballauff, Matthias ; Drechsler, Markus ; Henrich, Oliver ; Fuchs, Matthias:
Thermosensitive core-shell particles as model systems for studying the flow behavior of concentrated colloidal dispersions.
In: The Journal of Chemical Physics. Bd. 125 (2006) Heft 20 . - 204906.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2374886

Saldivar-Guerrero, Ruben ; Richter, Reinhard ; Rehberg, Ingo ; Aksel, Nuri ; Heymann, Lutz ; Rodriguez-Fernández, Oliverio S.:
Viscoelasticity of mono- and polydisperse inverse ferrofluids.
In: The Journal of Chemical Physics. Bd. 125 (2006) Heft 8 . - 084907.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.2337576

2005

Miller III, Thomas F. ; Manolopoulos, David E. ; Madden, Paul A. ; Konieczny, Martin ; Oberhofer, Harald:
Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)].
In: The Journal of Chemical Physics. Bd. 122 (2005) Heft 5 . - 057101.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1839867

Vainer, Yuri G. ; Naumov, Andrei V. ; Bauer, Markus ; Kador, Lothar:
Dispersion of the Local Parameters of Quasilocalized Low-Frequency Vibrational Modes in a Low-Temperature Glass : Direct Observation via Single-Molecule Spectroscopy.
In: The Journal of Chemical Physics. Bd. 122 (2005) Heft 24 . - 244705.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1929736

Denton, Alan R. ; Schmidt, Matthias:
Mixtures of charged colloid and neutral polymer : Influence of electrostatic interactions on demixing and interfacial tension.
In: The Journal of Chemical Physics. Bd. 122 (2005) Heft 24 . - 244911.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1940055

Wittko, Gerhard ; Köhler, Werner:
Universal isotope effect in thermal diffusion of mixtures containing cyclohexane and cyclohexane-d12.
In: The Journal of Chemical Physics. Bd. 123 (2005) . - 014506.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1948368

2004

de las Heras, Daniel ; Velasco, E. ; Mederos, Luis:
Effects of wetting and anchoring on capillary phenomena in a confined liquid crystal.
In: The Journal of Chemical Physics. Bd. 120 (2004) Heft 10 . - S. 4949-4957.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1646374

Schmidt, Matthias ; Dijkstra, Marjolein:
Isotropic-nematic transition of hard rods immersed in random sphere matrices.
In: The Journal of Chemical Physics. Bd. 121 (2004) Heft 23 . - S. 12067-12073.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1815294

Bauer, M. ; Kador, Lothar:
Relation between Pressure Shift and Electric-Field Shift of Single-Molecule Lines in a Polymer Glass.
In: The Journal of Chemical Physics. Bd. 120 (2004) Heft 21 . - S. 10278-10284.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1737305

2003

Rauch, Jürgen ; Köhler, Werner:
Collective and thermal diffusion in dilute, semidilute, and concentrated solutions of polystyrene in toluene.
In: The Journal of Chemical Physics. Bd. 119 (2003) . - S. 11977-11988.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1623745

Naumov, Andrei V. ; Vainer, Yuri G. ; Bauer, M. ; Kador, Lothar:
Dynamics of a Doped Polymer at Temperatures where the Two-Level System Model of Glasses Fails : Study by Single-Molecule Spectroscopy.
In: The Journal of Chemical Physics. Bd. 119 (2003) Heft 12 . - S. 6296-6301.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1603215

Bauer, M. ; Kador, Lothar:
Electric-Field Effects of Two-Level Systems Observed with Single-Molecule Spectroscopy.
In: The Journal of Chemical Physics. Bd. 118 (2003) Heft 20 . - S. 9069-9072.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1574789

Schmidt, Matthias ; Denton, Alan R. ; Brader, Joseph M.:
Fluid demixing in colloid–polymer mixtures : Influence of polymer interactions.
In: The Journal of Chemical Physics. Bd. 118 (2003) Heft 3 . - S. 1541-1549.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1528191

Schmidt, Matthias ; Brader, Joseph M.:
Hard sphere fluids in random fiber networks.
In: The Journal of Chemical Physics. Bd. 119 (2003) Heft 6 . - S. 3495-3500.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1588993

Hoffmann, Björn ; Köhler, Werner ; Krekhova, Marina:
On the mechanism of transient bleaching of the optical absorption of ferrofluids and dyed liquids.
In: The Journal of Chemical Physics. Bd. 118 (2003) . - S. 3237-3242.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1536954

Bauer, M. ; Kador, Lothar ; Naumov, Andrei V. ; Vainer, Yuri G.:
Thermal Activation of Two-Level Systems in a Polymer Glass as Studied with Single-Molecule Spectroscopy.
In: The Journal of Chemical Physics. Bd. 119 (2003) Heft 7 . - S. 3836-3839.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1591174

2002

Wurlitzer, S. ; Fischer, Thomas M. ; Schmiedel, H.:
Equilibrium size of circular domains in Langmuir monolayers.
In: The Journal of Chemical Physics. Bd. 116 (2002) Heft 24 . - S. 10877-10881.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1480856

Likos, C. N. ; Rosenfeldt, Sabine ; Dingenouts, N. ; Ballauff, Matthias ; Lindner, Peter ; Werner, N. ; Vögtle, F.:
Gaussian effective interaction between flexible dendrimers of fourth generation : a theoretical and experimental study.
In: The Journal of Chemical Physics. Bd. 117 (2002) Heft 4 . - S. 1869-1877.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1486209

Naumov, Andrei V. ; Vainer, Yuri G. ; Bauer, M. ; Kador, Lothar:
Moments of Single-Molecule Spectra in Low-Temperature Glasses : Measurements and Model Calculations.
In: The Journal of Chemical Physics. Bd. 116 (2002) Heft 18 . - S. 8132-8138.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1469603

Schmidt, Matthias ; Fuchs, Matthias:
Penetrability in model colloid–polymer mixtures.
In: The Journal of Chemical Physics. Bd. 117 (2002) Heft 13 . - S. 6308-6312.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1503303

Köhler, Anna ; Wilson, Joanne S. ; Friend, Richard H. ; Al-Suti, Mohammed K. ; Khan, Muhammad S. ; Gerhard, A. ; Bässler, Heinz:
The singlet–triplet energy gap in organic and Pt-containing phenylene ethynylene polymers and monomers.
In: The Journal of Chemical Physics. Bd. 116 (2002) Heft 21 . - S. 9457-9463.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1473194

2001

Slack, Nelle L. ; Davidson, Patrick ; Chibbaro, Michael A. ; Jeppesen, C. ; Eiselt, Petra ; Warriner, Heidi E. ; Schmidt, Hans-Werner ; Pincus, P. ; Safinya, Cyrus R.:
The bridging conformations of double-end anchored polymer-surfactants destabilize a hydrogel of lipid membranes.
In: The Journal of Chemical Physics. Bd. 115 (2001) Heft 13 . - S. 6252-6257.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1399061

Khattari, Z. ; Hatta, E. ; Kurth, D. G. ; Fischer, Thomas M.:
Cavitation in two-dimensional metallo-supramolecular coordination polyelectrolyte amphiphile complexes.
In: The Journal of Chemical Physics. Bd. 115 (2001) Heft 21 . - S. 9923-9928.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1416508

Groh, Benito ; Schmidt, Matthias:
Density-functional theory for structure and freezing of star polymer solutions.
In: The Journal of Chemical Physics. Bd. 114 (2001) Heft 12 . - S. 5450-5456.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1349092

Baier, Johannes ; Pösch, Peter ; Jungmann, Gert ; Schmidt, Hans-Werner ; Seilmeier, Alois:
Intermolecular energy transfer after vibrational excitation of a perylene dye in solution, in polymer binder, and in a side-chain copolymer.
In: The Journal of Chemical Physics. Bd. 114 (2001) Heft 15 . - S. 6739-6743.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1358868

Seelenmeyer, S. ; Deike, I. ; Rosenfeldt, Sabine ; Norhausen, Ch. ; Dingenouts, Nico ; Ballauff, Matthias ; Narayanan, Theyencheri ; Lindner, Peter:
Small-Angle X-Ray and Neutron Scattering Studies of the Volume Phase Transition in Thermosensitive Core-Shell Colloids.
In: The Journal of Chemical Physics. Bd. 114 (2001) Heft 23 . - S. 10471-10478.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1374633

Durand, Yannig ; Bloeß, Andreas ; Köhler, Jürgen ; Groenen, Edgar J. J. ; Schmidt, Jan:
Spectral diffusion of individual pentacene, terrylene, and dibenzanthanthrene molecules in n-tetradecane.
In: The Journal of Chemical Physics. Bd. 114 (2001) Heft 15 . - S. 6843-6850.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1357803

Steffen, P. ; Heinig, P. ; Wurlitzer, S. ; Khattari, Z. ; Fischer, Thomas M.:
The translational and rotational drag on Langmuir monolayer domains.
In: The Journal of Chemical Physics. Bd. 115 (2001) Heft 2 . - S. 994-997.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1378017

2000

Wurlitzer, S. ; Steffen, P. ; Wurlitzer, M. ; Khattari, Z. ; Fischer, Thomas M.:
Line tension in Langmuir monolayers probed by point forces.
In: The Journal of Chemical Physics. Bd. 113 (2000) Heft 9 . - S. 3822-3828.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1287907

Wurlitzer, S. ; Steffen, P. ; Fischer, Thomas M.:
Line tension of Langmuir monolayer phase boundaries determined with optical tweezers.
In: The Journal of Chemical Physics. Bd. 112 (2000) Heft 13 . - S. 5915-5918.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.481164

Wilson, Joanne S. ; Köhler, Anna ; Friend, Richard H. ; Al-Suti, Mohammed K. ; Al-Mandhary, Muna R. A. ; Khan, Muhammad S. ; Raithby, Paul R.:
Triplet states in a series of Pt-containing ethynylenes.
In: The Journal of Chemical Physics. Bd. 113 (2000) Heft 17 . - S. 7627-7634.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1313527

1999

Kador, Lothar ; Latychevskaia, Tatiana ; Renn, Alois ; Wild, Urs P.:
Absorption Spectroscopy on Single Molecules in Solids.
In: The Journal of Chemical Physics. Bd. 111 (1999) Heft 19 . - S. 8755-8758.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.480222

Chawdhury, Nazia ; Köhler, Anna ; Friend, Richard H. ; Wong, W.-Y. ; Lewis, Jack ; Younus, Muhammad ; Raithby, Paul R. ; Corcoran, Timothy C. ; Al-Mandhary, Muna R. A. ; Khan, Muhammad S.:
Evolution of lowest singlet and triplet excited states with number of thienyl rings in platinum poly-ynes.
In: The Journal of Chemical Physics. Bd. 110 (1999) Heft 10 . - S. 4963-4970.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.478382

Brouwer, A. C. J. ; Köhler, Jürgen ; van Oijen, Antoine M. ; Groenen, Edgar J. J. ; Schmidt, Jan:
Single-molecule fluorescence autocorrelation experiments on pentacene : The dependence of intersystem crossing on isotopic composition.
In: The Journal of Chemical Physics. Bd. 110 (1999) Heft 18 . - S. 9151-9159.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.478837

1998

Zilker, Stephan J. ; Kador, Lothar ; Friebel, J. ; Vainer, Yuri G. ; Kol'chenko, M. A. ; Personov, R. I.:
Comparison of Photon Echo, Hole Burning, and Single-Molecule Spectroscopy Data on Low-Temperature Dynamics of Organic Amorphous Solids.
In: The Journal of Chemical Physics. Bd. 109 (1998) Heft 16 . - S. 6780-6790.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.477324

Lautz, C. ; Fischer, Thomas M. ; Weygand, M. ; Lösche, M. ; Howes, P. B. ; Kjaer, K.:
Determination of alkyl chain tilt angles in Langmuir monolayers : A comparison of Brewster angle autocorrelation spectroscopy and x-ray diffraction.
In: The Journal of Chemical Physics. Bd. 108 (1998) Heft 11 . - S. 4640-4646.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.475874

1997

Lautz, C. ; Fischer, Thomas M. ; Kildea, J.:
Hysteresis effects at the tilted to nontilted transition in octadecanol monolayers as observed with Brewster angle autocorrelation spectroscopy.
In: The Journal of Chemical Physics. Bd. 106 (1997) Heft 17 . - S. 7448-7453.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.473704

Warriner, Heidi E. ; Davidson, Patrick ; Slack, Nelle L. ; Schellhorn, Matthias ; Eiselt, Petra ; Idziak, Stefan H. J. ; Schmidt, Hans-Werner ; Safinya, Cyrus R.:
Lamellar biogels comprising fluid membranes with a newly synthesized class of polyethylene glycol-surfactants.
In: The Journal of Chemical Physics. Bd. 107 (1997) Heft 9 . - S. 3707-3722.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.474726

Teer, Ellis ; Knobler, Charles M. ; Lautz, Carsten ; Wurlitzer, Stefan ; Kildae, John ; Fischer, Thomas M.:
Optical measurements of the phase diagrams of Langmuir monolayers of fatty acid, ester, and alcohol mixtures by Brewster-angle microscopy.
In: The Journal of Chemical Physics. Bd. 106 (1997) Heft 5 . - S. 1913-1920.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.473312

1996

Brouwer, A. C. J. ; Köhler, Jürgen ; Groenen, Edgar J. J. ; Schmidt, Jan:
¹³C isotope effects for pentacene in p-terphenyl : High-resolution spectroscopy and single-spin detection.
In: The Journal of Chemical Physics. Bd. 105 (1996) Heft 6 . - S. 2212-2222.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.472116

Beljonne, David ; Wittmann, H. F. ; Köhler, Anna ; Graham, S. ; Younus, Muhammad ; Lewis, Jack ; Raithby, Paul R. ; Khan, Muhammad S. ; Friend, Richard H. ; Bredas, J.-L.:
Spatial extent of the singlet and triplet excitons in transition metal‐containing poly‐ynes.
In: The Journal of Chemical Physics. Bd. 105 (1996) Heft 9 . - S. 3868-3877.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.472207

Köhler, Werner ; Fytas, George ; Steffen, Werner ; Reinhardt, L.:
Thermal diffusivity and structural relaxation in a supercooled liquid by a holographic grating technique.
In: The Journal of Chemical Physics. Bd. 104 (1996) . - S. 248-254.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.470895

1995

Köhler, Werner ; Müller, Beate:
Soret and mass diffusion coefficients of toluene/n‐hexane mixtures.
In: The Journal of Chemical Physics. Bd. 103 (1995) . - S. 4367-4370.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.470677

1994

Kivelson, Steven A. ; Zhao, Xiaolin ; Kivelson, Daniel ; Fischer, Thomas M. ; Knobler, Charles M.:
Frustration‐limited clusters in liquids.
In: The Journal of Chemical Physics. Bd. 101 (1994) Heft 3 . - S. 2391-2397.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.468414

Köhler, Werner ; Novak, Kathleen ; Enkelmann, Volker:
A holographic grating study on a crystal‐to‐crystal photodimerization and thermal backreaction.
In: The Journal of Chemical Physics. Bd. 101 (1994) . - S. 10474-10480.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.467865

1993

Nemetz, Axel ; Fischer, Thomas M. ; Ulman, Abraham ; Knoll, Wolfgang:
Surface plasmon enhanced Raman spectroscopy with HS(CH2)21OH on different metals.
In: The Journal of Chemical Physics. Bd. 98 (1993) Heft 7 . - S. 5912-5919.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.464885

Köhler, Werner:
Thermodiffusion in polymer solutions as observed by forced Rayleigh scattering.
In: The Journal of Chemical Physics. Bd. 98 (1993) . - S. 660-668.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.464610

Kador, Lothar:
Wavelength Dependence of External-Field Effects on Persistent Hole Burning Spectra : Analytical Approximation.
In: The Journal of Chemical Physics. Bd. 99 (1993) Heft 1 . - S. 7-11.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.465706

1992

Altmann, Rudolf B. ; Renge, I. ; Kador, Lothar ; Haarer, Dietrich:
Dipole Moment Differences of Nonpolar Dyes in Polymeric Matrices : Stark Effect and Photochemical Hole Burning. I.
In: The Journal of Chemical Physics. Bd. 97 (1992) Heft 8 . - S. 5316-5322.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.463791

1991

Kador, Lothar:
Pressure Effects on Hole-Burning Spectra in Glasses : Calculation Beyond the Gaussian Approximation.
In: The Journal of Chemical Physics. Bd. 95 (1991) Heft 2 . - S. 846-853.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.461092

Kador, Lothar:
Stochastic Theory of Inhomogeneous Spectroscopic Line Shapes Reinvestigated.
In: The Journal of Chemical Physics. Bd. 95 (1991) Heft 8 . - S. 5574-5581.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.461631

1990

Köhler, Werner ; Robello, Douglas R. ; Dao, Phat T. ; Willand, Craig S. ; Williams, David J.:
Second harmonic generation and thermally stimulated current measurements : A study of some novel polymers for nonlinear optics.
In: The Journal of Chemical Physics. Bd. 93 (1990) . - S. 9157-9166.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.459205

1989

Köhler, Werner ; Friedrich, Josef:
Probing of conformational relaxation processes of proteins by frequency labeling of optical states.
In: The Journal of Chemical Physics. Bd. 90 (1989) . - S. 1270-1273.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.456131

1988

Köhler, Werner ; Friedrich, Josef ; Fischer, Richard ; Scheer, Hugo:
High resolution frequency selective photochemistry of phycobilisomes at cryogenic temperatures.
In: The Journal of Chemical Physics. Bd. 89 (1988) . - S. 871-874.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.455209

Köhler, Werner ; Friedrich, Josef:
Probing of extremely low configurational barriers in an organic glass.
In: The Journal of Chemical Physics. Bd. 88 (1988) . - S. 6655-6657.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.454405

1987

Kador, Lothar ; Haarer, Dietrich ; Personov, R. I.:
Stark Effect of Polar and Unpolar Dye Molecules in Amorphous Hosts, Studied via Persistent Spectral Hole Burning.
In: The Journal of Chemical Physics. Bd. 86 (1987) . - S. 5300-5307.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.452554

1985

Köhler, Werner ; Breinl, Werner ; Friedrich, Josef:
Investigation of polarization diffusion and relaxation dynamics of low temperature glasses.
In: The Journal of Chemical Physics. Bd. 82 (1985) . - S. 2935-2938.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.448241