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Journal Articles

Wang–Landau sampling of lattice multiblock copolymers

Robert F. Bull, Alfred C. K. Farris, David P. Landau

J. Chem. Phys. 159, 104903 (2023)

https://doi.org/10.1063/5.0161406

Published: September 2023

View article titled, Wang–Landau sampling of lattice multiblock copolymers

Journal Articles

Effects of sequence-dependent non-native interactions in equilibrium and kinetic folding properties of knotted proteins

João N. C. Especial, Patrícia F. N. Faísca

J. Chem. Phys. 159, 065101 (2023)

https://doi.org/10.1063/5.0160886

Published: August 2023

View article titled, Effects of sequence-dependent non-native interactions in equilibrium and kinetic folding properties of knotted proteins

Journal Articles

Simple lattice model explains equilibrium separation phenomena in glassy polymers

Tianmu Yuan, Maria Grazia De Angelis, Lev Sarkisov

J. Chem. Phys. 159, 054705 (2023)

https://doi.org/10.1063/5.0159512

Published: August 2023

View article titled, Simple lattice model explains equilibrium separation phenomena in glassy polymers

Includes: Supplementary data

Journal Articles

Influence of solvent quality on the swelling and deswelling and the shear modulus of semi-dilute solution cross-linked poly(vinyl acetate) gels

Ferenc Horkay, Jack F. Douglas

J. Chem. Phys. 158, 244901 (2023)

https://doi.org/10.1063/5.0156604

Published: June 2023

View article titled, Influence of solvent quality on the swelling and deswelling and the shear modulus of semi-dilute solution cross-linked poly(vinyl acetate) gels

Journal Articles

Multistep molecular mechanisms of Aβ16-22 fibril formation revealed by lattice Monte Carlo simulations

Phuong H. Nguyen, Philippe Derreumaux

J. Chem. Phys. 158, 235101 (2023)

https://doi.org/10.1063/5.0149419

Published: June 2023

View article titled, Multistep molecular mechanisms of Aβ16-22 fibril formation revealed by lattice Monte Carlo simulations

Journal Articles

Refining and relating fundamentals of functional theory

Julia Liebert, Adam Yanis Chaou, Christian Schilling

J. Chem. Phys. 158, 214108 (2023)

https://doi.org/10.1063/5.0143657

Published: June 2023

View article titled, Refining and relating fundamentals of functional theory

Journal Articles

Toward a quasiphase transition in the single-file chain of water molecules: Simple lattice model

Maksym Druchok, Volodymyr Krasnov, Taras Krokhmalskii, Tatiana Cardoso e Bufalo, Sergio Martins de Souza, Onofre Rojas, Oleg Derzhko

J. Chem. Phys. 158, 104304 (2023)

https://doi.org/10.1063/5.0133720

Published: March 2023

View article titled, Toward a quasiphase transition in the single-file chain of water molecules: Simple lattice model

Includes: Supplementary data

Journal Articles

Multiscale equilibration of highly entangled isotropic model polymer melts

Carsten Svaneborg, Ralf Everaers

J. Chem. Phys. 158, 054903 (2023)

https://doi.org/10.1063/5.0123431

Published: February 2023

View article titled, Multiscale equilibration of highly entangled isotropic model polymer melts

Journal Articles

The BKT transition and its dynamics in a spin fluid

Thomas Bissinger, Matthias Fuchs

J. Chem. Phys. 158, 044902 (2023)

https://doi.org/10.1063/5.0129663

Published: January 2023

View article titled, The BKT transition and its dynamics in a spin fluid

Journal Articles

Inverse condensation of adsorbed molecules with two conformations

Joël A. K. L. Picard, Thomas Speck

J. Chem. Phys. 158, 034701 (2023)

https://doi.org/10.1063/5.0133965

Published: January 2023

View article titled, Inverse condensation of adsorbed molecules with two conformations

Journal Articles

Hierarchical equations of motion approach for accurate characterization of spin excitations in quantum impurity systems

Daochi Zhang, Lijun Zuo, Lyuzhou Ye, Zi-Hao Chen, Yao Wang, Rui-Xue Xu, Xiao Zheng, YiJing Yan

J. Chem. Phys. 158, 014106 (2023)

https://doi.org/10.1063/5.0131739

Published: January 2023

View article titled, Hierarchical equations of motion approach for accurate characterization of spin excitations in quantum impurity systems

Journal Articles

Kinetic control of competing nuclei in a dimer lattice-gas model

Dipanjan Mandal, David Quigley

J. Chem. Phys. 157, 214501 (2022)

https://doi.org/10.1063/5.0120483

Published: December 2022

View article titled, Kinetic control of competing nuclei in a dimer lattice-gas model

Journal Articles

Perspective on optimal strategies of building cluster expansion models for configurationally disordered materials

Jun-Zhong Xie, Xu-Yuan Zhou, Hong Jiang

J. Chem. Phys. 157, 200901 (2022)

https://doi.org/10.1063/5.0106788

Published: November 2022

View article titled, Perspective on optimal strategies of building cluster expansion models for configurationally disordered materials

Journal Articles

Communication: Weakening the critical dynamical slowing down of models with SALR interactions

Mingyuan Zheng, Marco Tarzia, Patrick Charbonneau

J. Chem. Phys. 157, 181103 (2022)

https://doi.org/10.1063/5.0120634

Published: November 2022

View article titled, Communication: Weakening the critical dynamical slowing down of models with SALR interactions

Includes: Supplementary data

Journal Articles

The influence of cross-interactions between dilute cosolutes upon liquid interfaces

Varun Mandalaparthy, Pho T. Bui, W. G. Noid

J. Chem. Phys. 157, 184706 (2022)

https://doi.org/10.1063/5.0118072

Published: November 2022

View article titled, The influence of cross-interactions between dilute cosolutes upon liquid interfaces

Journal Articles

Dynamics of equilibrium-linked colloidal networks

Taejin Kwon, Tanner A. Wilcoxson, Delia J. Milliron, Thomas M. Truskett

J. Chem. Phys. 157, 184902 (2022)

https://doi.org/10.1063/5.0125125

Published: November 2022

View article titled, Dynamics of equilibrium-linked colloidal networks

Includes: Supplementary data

Journal Articles

Importance-sampling FCIQMC: Solving weak sign-problem systems

Niklas Liebermann, Khaldoon Ghanem, Ali Alavi

J. Chem. Phys. 157, 124111 (2022)

https://doi.org/10.1063/5.0107317

Published: September 2022

View article titled, Importance-sampling FCIQMC: Solving weak sign-problem systems

Journal Articles

Computing time-periodic steady-state currents via the time evolution of tensor network states

Nils E. Strand, Hadrien Vroylandt, Todd R. Gingrich

J. Chem. Phys. 157, 054104 (2022)

https://doi.org/10.1063/5.0099741

Published: August 2022

View article titled, Computing time-periodic steady-state currents via the time evolution of tensor network states

Journal Articles

Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study

Sara Giarrusso, Aurora Pribram-Jones

J. Chem. Phys. 157, 054102 (2022)

https://doi.org/10.1063/5.0097095

Published: August 2022

View article titled, Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study

Journal Articles

Theory of chain walking catalysis: From disordered dendrimers to dendritic bottle-brushes

R. Dockhorn, J.-U. Sommer

J. Chem. Phys. 157, 044902 (2022)

https://doi.org/10.1063/5.0098263

Published: August 2022

View article titled, Theory of chain walking catalysis: From disordered dendrimers to dendritic bottle-brushes

NARROW

Topics

Wang–Landau sampling of lattice multiblock copolymers

Effects of sequence-dependent non-native interactions in equilibrium and kinetic folding properties of knotted proteins

Simple lattice model explains equilibrium separation phenomena in glassy polymers

Influence of solvent quality on the swelling and deswelling and the shear modulus of semi-dilute solution cross-linked poly(vinyl acetate) gels

Multistep molecular mechanisms of Aβ16-22 fibril formation revealed by lattice Monte Carlo simulations

Refining and relating fundamentals of functional theory

Toward a quasiphase transition in the single-file chain of water molecules: Simple lattice model

Multiscale equilibration of highly entangled isotropic model polymer melts

The BKT transition and its dynamics in a spin fluid

Inverse condensation of adsorbed molecules with two conformations

Hierarchical equations of motion approach for accurate characterization of spin excitations in quantum impurity systems

Kinetic control of competing nuclei in a dimer lattice-gas model

Perspective on optimal strategies of building cluster expansion models for configurationally disordered materials

Communication: Weakening the critical dynamical slowing down of models with SALR interactions

The influence of cross-interactions between dilute cosolutes upon liquid interfaces

Dynamics of equilibrium-linked colloidal networks

Importance-sampling FCIQMC: Solving weak sign-problem systems

Computing time-periodic steady-state currents via the time evolution of tensor network states

Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study

Theory of chain walking catalysis: From disordered dendrimers to dendritic bottle-brushes

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