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Journal Articles

Shape-induced crystallization of binary DNA-functionalized nanocubes

Scilight
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 article titled, 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

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 article titled, 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

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 article titled, 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

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 article titled, 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

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 article titled, 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

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 article titled, 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

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 article titled, 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

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 article titled, 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

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 article titled, 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

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 article titled, 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

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 article titled, 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

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

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 article titled, 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

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

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 article titled, Morphology and molecular bridging in comb- and star-shaped diblock copolymers
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Journal Articles

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

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 article titled, 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

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 article titled, Deformation propagation in responsive polymer network films
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Journal Articles

Phase separation of mixed polymer brushes on surfaces with nonuniform curvature

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 article titled, 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

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 article titled, 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

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 article titled, 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

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