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Journal Articles

Shape-induced crystallization of binary DNA-functionalized nanocubes

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Yunhan Zhang, Giuliana Giunta, Haojun Liang, Marjolein Dijkstra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184902 (2023)
https://doi.org/10.1063/5.0148139
Published: May 2023
View articletitled, Shape-induced crystallization of binary DNA-functionalized nanocubes
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Journal Articles

Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation

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Xiayue Li, Farren S. Curtis, Timothy Rose, Christoph Schober, Alvaro Vazquez-Mayagoitia, Karsten Reuter, Harald Oberhofer, Noa Marom
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 241701 (2018)
https://doi.org/10.1063/1.5014038
Published: March 2018
View articletitled, Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation
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Includes: Supplementary data
Journal Articles

Effective interactions between a pair of particles modified with tethered chains

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Ł. Baran, S. Sokołowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 044903 (2017)
https://doi.org/10.1063/1.4994919
Published: July 2017
View articletitled, Effective interactions between a pair of particles modified with tethered chains
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Journal Articles

Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole

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Shaohong L. Li, Donald G. Truhlar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 064301 (2017)
https://doi.org/10.1063/1.4975121
Published: February 2017
View articletitled, Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole
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Includes: Supplementary data
Journal Articles

On the tautomerisation of porphycene on copper (111): Finding the subtle balance between van der Waals interactions and hybridisation

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Dino Novko, Jean Christophe Tremblay, María Blanco-Rey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 244701 (2016)
https://doi.org/10.1063/1.4972213
Published: December 2016
View articletitled, On the tautomerisation of porphycene on copper (111): Finding the subtle balance between van der Waals interactions and hybridisation
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Journal Articles

Multiblob coarse-graining for mixtures of long polymers and soft colloids

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Emanuele Locatelli, Barbara Capone, Christos N. Likos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 174901 (2016)
https://doi.org/10.1063/1.4965957
Published: November 2016
View articletitled, Multiblob coarse-graining for mixtures of long polymers and soft colloids
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Journal Articles

Bayesian calibration of coarse-grained forces: Efficiently addressing transferability

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Paul N. Patrone, Thomas W. Rosch, Frederick R. Phelan, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 154101 (2016)
https://doi.org/10.1063/1.4945380
Published: April 2016
View articletitled, Bayesian calibration of coarse-grained forces: Efficiently addressing transferability
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Journal Articles

Binding constants of membrane-anchored receptors and ligands: A general theory corroborated by Monte Carlo simulations

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Guang-Kui Xu, Jinglei Hu, Reinhard Lipowsky, Thomas R. Weikl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 243136 (2015)
https://doi.org/10.1063/1.4936134
Published: November 2015
View articletitled, Binding constants of membrane-anchored receptors and ligands: A general theory corroborated by Monte Carlo simulations
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Journal Articles

Crossover between activated reptation and arm retraction mechanisms in entangled rod-coil block copolymers

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Muzhou Wang, Alexei E. Likhtman, Bradley D. Olsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 184904 (2015)
https://doi.org/10.1063/1.4933427
Published: November 2015
View articletitled, Crossover between activated reptation and arm retraction mechanisms in entangled rod-coil block copolymers
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Journal Articles

Robustness of a new molecular dynamics–finite element coupling approach for soft matter systems analyzed by uncertainty quantification

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Shengyuan Liu, Alf Gerisch, Mohammad Rahimi, Jens Lang, Michael C. Böhm, Florian Müller-Plathe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 104105 (2015)
https://doi.org/10.1063/1.4914020
Published: March 2015
View articletitled, Robustness of a new molecular dynamics–finite element coupling approach for soft matter systems analyzed by uncertainty quantification
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Journal Articles

Adhesion of nanoparticles to polymer brushes studied with the ghost tweezers method

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Jianli Cheng, Aleksey Vishnyakov, Alexander V. Neimark
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 034705 (2015)
https://doi.org/10.1063/1.4905894
Published: January 2015
View articletitled, Adhesion of nanoparticles to polymer brushes studied with the ghost tweezers method
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Includes: Supplementary data
Journal Articles

Effect of the hydroaffinity and topology of pore walls on the structure and dynamics of confined water

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Michael F. Harrach, Felix Klameth, Barbara Drossel, Michael Vogel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 034703 (2015)
https://doi.org/10.1063/1.4905557
Published: January 2015
View articletitled, Effect of the hydroaffinity and topology of pore walls on the structure and dynamics of confined water
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Journal Articles

Morphology and molecular bridging in comb- and star-shaped diblock copolymers

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Kyle E. Hart, Lauren J. Abbott, Martin Lísal, Coray M. Colina
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 204902 (2014)
https://doi.org/10.1063/1.4902051
Published: November 2014
View articletitled, Morphology and molecular bridging in comb- and star-shaped diblock copolymers
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Journal Articles

Self-consistent field theory of tethered polymers: One dimensional, three dimensional, strong stretching theories and the effects of excluded-volume-only interactions

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Tongchuan Suo, Mark D. Whitmore
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 204903 (2014)
https://doi.org/10.1063/1.4901925
Published: November 2014
View articletitled, Self-consistent field theory of tethered polymers: One dimensional, three dimensional, strong stretching theories and the effects of excluded-volume-only interactions
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Journal Articles

Extensions of the interfacial pinning method and application to hard core systems

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Vikram Thapar, Fernando A. Escobedo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 124117 (2014)
https://doi.org/10.1063/1.4896054
Published: September 2014
View articletitled, Extensions of the interfacial pinning method and application to hard core systems
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Journal Articles

Deformation propagation in responsive polymer network films

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Surya K. Ghosh, Andrey G. Cherstvy, Ralf Metzler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 074903 (2014)
https://doi.org/10.1063/1.4893056
Published: August 2014
View articletitled, Deformation propagation in responsive polymer network films
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Journal Articles

Phase separation of mixed polymer brushes on surfaces with nonuniform curvature

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Clarion Tung, A. Cacciuto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 194902 (2013)
https://doi.org/10.1063/1.4829638
Published: November 2013
View articletitled, Phase separation of mixed polymer brushes on surfaces with nonuniform curvature
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Journal Articles

Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation

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Ulf R. Pedersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 104102 (2013)
https://doi.org/10.1063/1.4818747
Published: September 2013
View articletitled, Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation
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Journal Articles

Phase behavior of athermal colloid-star polymer mixtures

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Nathan A. Mahynski, Athanassios Z. Panagiotopoulos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 024907 (2013)
https://doi.org/10.1063/1.4811393
Published: July 2013
View articletitled, Phase behavior of athermal colloid-star polymer mixtures
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Journal Articles

Numerical study of a slip-link model for polymer melts and nanocomposites

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Diego Del Biondo, Elian M. Masnada, Samy Merabia, Marc Couty, Jean-Louis Barrat
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 194902 (2013)
https://doi.org/10.1063/1.4799263
Published: May 2013
View articletitled, Numerical study of a slip-link model for polymer melts and nanocomposites
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