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Journal Articles

Benchmarking the exponential ansatz for the Holstein model

Junjie Yang, Zhi-Hao Cui, Ankit Mahajan, Huanchen Zhai, David R. Reichman, Garnet Kin-Lic Chan

J. Chem. Phys. 161, 104105 (2024)

https://doi.org/10.1063/5.0225428

Published: September 2024

View article titled, Benchmarking the exponential ansatz for the Holstein model

Journal Articles

Steady-state properties of multi-orbital systems using quantum Monte Carlo

A. Erpenbeck, T. Blommel, L. Zhang, W.-T. Lin, G. Cohen, E. Gull

J. Chem. Phys. 161, 094104 (2024)

https://doi.org/10.1063/5.0226253

Published: September 2024

View article titled, Steady-state properties of multi-orbital systems using quantum Monte Carlo

Journal Articles

Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations

Tianshi Che, Yang Zhou, Xiaoying Han, Habib N. Najm

J. Chem. Phys. 161, 084107 (2024)

https://doi.org/10.1063/5.0218471

Published: August 2024

View article titled, Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations

Journal Articles

Theory of thermoreversible gelation and anomalous concentration fluctuations in polyzwitterion solutions

Siao-Fong Li, Murugappan Muthukumar

J. Chem. Phys. 161, 024903 (2024)

https://doi.org/10.1063/5.0216981

Published: July 2024

View article titled, Theory of thermoreversible gelation and anomalous concentration fluctuations in polyzwitterion solutions

Journal Articles

Sequence dependence of critical properties for two-letter chains

Athanassios Z. Panagiotopoulos

J. Chem. Phys. 160, 234902 (2024)

https://doi.org/10.1063/5.0215700

Published: June 2024

View article titled, Sequence dependence of critical properties for two-letter chains

Journal Articles

Percolation transition and bimodal density distribution in hydrogen fluoride

Elija Feigl, Pál Jedlovszky, Marcello Sega

J. Chem. Phys. 160, 204503 (2024)

https://doi.org/10.1063/5.0207202

Published: May 2024

View article titled, Percolation transition and bimodal density distribution in hydrogen fluoride

Journal Articles

On the selective formation of cubic tetrastack crystals from tetravalent patchy particles

Łukasz Baran, Dariusz Tarasewicz, Daniel M. Kamiński, Andrzej Patrykiejew, Wojciech Rżysko

J. Chem. Phys. 160, 194707 (2024)

https://doi.org/10.1063/5.0200193

Published: May 2024

View article titled, On the selective formation of cubic tetrastack crystals from tetravalent patchy particles

Journal Articles

Amino acid chiral amplification using Monte Carlo dynamic

Romulo Leoncio Cruz-Simbron, Gino Picasso, José Cerda-Hernández

J. Chem. Phys. 160, 084502 (2024)

https://doi.org/10.1063/5.0190089

Published: February 2024

View article titled, Amino acid chiral amplification using Monte Carlo dynamic

Includes: Supplementary data

Journal Articles

Strategic design of a rare trigonal symmetric luminescent covalent organic framework by linker modification

Himanshi Bhambri, Sanjay K. Mandal

J. Chem. Phys. 160, 054706 (2024)

https://doi.org/10.1063/5.0188429

Published: February 2024

View article titled, Strategic design of a rare trigonal symmetric luminescent covalent organic framework by linker modification

Includes: Supplementary data

Journal Articles

Cage occupancies of CH₄, CO₂, and Xe hydrates: Mean field theory and grandcanonical Monte Carlo simulations

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki

J. Chem. Phys. 160, 044502 (2024)

https://doi.org/10.1063/5.0188679

Published: January 2024

View article titled, Cage occupancies of CH<sub>4</sub>, CO<sub>2</sub>, and Xe hydrates: Mean field theory and grandcanonical Monte Carlo simulations

Includes: Supplementary data

Journal Articles

Analytic expressions for correlations in coarse-grained simple fluids

Siwei Luo, Mark Thachuk

J. Chem. Phys. 159, 224114 (2023)

https://doi.org/10.1063/5.0176714

Published: December 2023

View article titled, Analytic expressions for correlations in coarse-grained simple fluids

Includes: Supplementary data

Journal Articles

What can lattice DFT teach us about real-space DFT?

Nahual Sobrino, David Jacob, Stefan Kurth

J. Chem. Phys. 159, 154110 (2023)

https://doi.org/10.1063/5.0170312

Published: October 2023

View article titled, What can lattice DFT teach us about real-space DFT?

Journal Articles

Phase behaviour of semiflexible lattice polymers in poor-solvent solution: Mean-field theory and Monte Carlo simulations

Davide Marcato, Achille Giacometti, Amos Maritan, Angelo Rosa

J. Chem. Phys. 159, 154901 (2023)

https://doi.org/10.1063/5.0171911

Published: October 2023

View article titled, Phase behaviour of semiflexible lattice polymers in poor-solvent solution: Mean-field theory and Monte Carlo simulations

Journal Articles

Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices

Enrique Mercado, Hyun Tae Jung, Changho Kim, Alejandro L. Garcia, Andy J. Nonaka, John B. Bell

J. Chem. Phys. 159, 144107 (2023)

https://doi.org/10.1063/5.0171207

Published: October 2023

View article titled, Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices

Includes: Supplementary data

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

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

NARROW

Topics

Benchmarking the exponential ansatz for the Holstein model

Steady-state properties of multi-orbital systems using quantum Monte Carlo

Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations

Theory of thermoreversible gelation and anomalous concentration fluctuations in polyzwitterion solutions

Sequence dependence of critical properties for two-letter chains

Percolation transition and bimodal density distribution in hydrogen fluoride

On the selective formation of cubic tetrastack crystals from tetravalent patchy particles

Amino acid chiral amplification using Monte Carlo dynamic

Strategic design of a rare trigonal symmetric luminescent covalent organic framework by linker modification

Cage occupancies of CH₄, CO₂, and Xe hydrates: Mean field theory and grandcanonical Monte Carlo simulations

Analytic expressions for correlations in coarse-grained simple fluids

What can lattice DFT teach us about real-space DFT?

Phase behaviour of semiflexible lattice polymers in poor-solvent solution: Mean-field theory and Monte Carlo simulations

Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices

Wang–Landau sampling of lattice multiblock copolymers

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

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