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Journal Articles

Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset

Benjamin X. Shi, Flaviano Della Pia, Yasmine S. Al-Hamdani, Angelos Michaelides, Dario Alfè, Andrea Zen

J. Chem. Phys. 162, 144107 (2025)

https://doi.org/10.1063/5.0254021

Published: April 2025

View article titled, Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset

Journal Articles

Efficient exploration of reaction pathways using reaction databases and active learning

Domantas Kuryla, Gábor Csányi, Adri C. T. van Duin, Angelos Michaelides

J. Chem. Phys. 162, 114122 (2025)

https://doi.org/10.1063/5.0235715

Published: March 2025

View article titled, Efficient exploration of reaction pathways using reaction databases and active learning

Journal Articles

PLUMED Tutorials: A collaborative, community-driven learning ecosystem

Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi, Carlo Camilloni, Blake I. Armstrong, Andrea Arsiccio, Simone Aureli, Federico Ballabio, Mattia Bernetti, Luigi Bonati, Samuel G. H. Brookes, Z. Faidon Brotzakis, Riccardo Capelli, Michele Ceriotti, Kam-Tung Chan, Pilar Cossio, Siva Dasetty, Davide Donadio, Bernd Ensing, Andrew L. Ferguson, Guillaume Fraux, Julian D. Gale, Francesco Luigi Gervasio, Toni Giorgino, Nicholas S. M. Herringer, Glen M. Hocky, Samuel E. Hoff, Michele Invernizzi, Olivier Languin-Cattoën, Vanessa Leone, Vittorio Limongelli, Olga Lopez-Acevedo, Fabrizio Marinelli, Pedro Febrer Martinez, Matteo Masetti, Shams Mehdi, Angelos Michaelides, Mhd Hussein Murtada, Michele Parrinello, Pablo M. Piaggi, Adriana Pietropaolo, Fabio Pietrucci, Silvio Pipolo, Claire Pritchard, Paolo Raiteri, Stefano Raniolo, Daniele Rapetti, Valerio Rizzi, Jakub Rydzewski, Matteo Salvalaglio, Christoph Schran, Aniruddha Seal, Armin Shayesteh Zadeh, Tomás F. D. Silva, Vojtěch Spiwok, Guillaume Stirnemann, Daniel Sucerquia, Pratyush Tiwary, Omar Valsson, Michele Vendruscolo, Gregory A. Voth, Andrew D. White, Jiangbo Wu

J. Chem. Phys. 162, 092501 (2025)

https://doi.org/10.1063/5.0251501

Published: March 2025

View article titled, PLUMED Tutorials: A collaborative, community-driven learning ecosystem

Journal Articles

On the increase of the melting temperature of water confined in one-dimensional nano-cavities

Flaviano Della Pia, Andrea Zen, Venkat Kapil, Fabian L. Thiemann, Dario Alfè, Angelos Michaelides

J. Chem. Phys. 161, 224706 (2024)

https://doi.org/10.1063/5.0239452

Published: December 2024

View article titled, On the increase of the melting temperature of water confined in one-dimensional nano-cavities

Journal Articles

The wetting of H₂O by CO₂

Samuel G. H. Brookes, Venkat Kapil, Christoph Schran, Angelos Michaelides

J. Chem. Phys. 161, 084711 (2024)

https://doi.org/10.1063/5.0224230

Published: August 2024

View article titled, The wetting of H2O by CO2

Journal Articles

DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

Flaviano Della Pia, Andrea Zen, Dario Alfè, Angelos Michaelides

J. Chem. Phys. 157, 134701 (2022)

https://doi.org/10.1063/5.0102645

Published: October 2022

View article titled, DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

Includes: Supplementary data

Journal Articles

Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?

Dominic Atherton, Angelos Michaelides, Stephen J. Cox

J. Chem. Phys. 156, 164501 (2022)

https://doi.org/10.1063/5.0085750

Published: April 2022

View article titled, Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?

Includes: Supplementary data

Journal Articles

Erratum: “An accurate and transferable machine learning potential for carbon” [J. Chem. Phys. 153, 034702 (2020)]

Patrick Rowe, Volker L. Deringer, Piero Gasparotto, Gábor Csányi, Angelos Michaelides

J. Chem. Phys. 156, 159901 (2022)

https://doi.org/10.1063/5.0091698

Published: April 2022

View article titled, Erratum: “An accurate and transferable machine learning potential for carbon” [J. Chem. Phys. 153, 034702 (2020)]

Journal Articles

General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides

Benjamin X. Shi, Venkat Kapil, Andrea Zen, Ji Chen, Ali Alavi, Angelos Michaelides

J. Chem. Phys. 156, 124704 (2022)

https://doi.org/10.1063/5.0087031

Published: March 2022

View article titled, General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides

Includes: Supplementary data

Journal Articles

2020 JCP Emerging Investigator Special Collection

Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd J. Martinez, Angelos Michaelides, Jennifer P. Ogilvie, David R. Reichman, Qiang Shi, John E. Straub, Carlos Vega, Lai-Sheng Wang, Emily Weiss, Xiaoyang Zhu, Jennifer L. Stein, Tianquan Lian

Michele Ceriotti, Lasse Jensen, Todd J. Martinez, Jennifer P. Ogilvie, David R. Reichman, Qiang Shi, John E. Straub, Carlos Vega, Lai-Sheng Wang, Xiaoyang Zhu

J. Chem. Phys. 155, 230401 (2021)

https://doi.org/10.1063/5.0078934

Published: December 2021

View article titled, 2020 JCP Emerging Investigator Special Collection

Journal Articles

Chemical physics software

C. David Sherrill, David E. Manolopoulos, Todd J. Martínez, Michele Ceriotti, Angelos Michaelides

J. Chem. Phys. 155, 010401 (2021)

https://doi.org/10.1063/5.0059886

Published: July 2021

View article titled, Chemical physics software

Journal Articles

The color center singlet state of oxygen vacancies in TiO₂

Ji Chen, Nikolay A. Bogdanov, Denis Usvyat, Wei Fang, Angelos Michaelides, Ali Alavi

J. Chem. Phys. 153, 204704 (2020)

https://doi.org/10.1063/5.0030658

Published: November 2020

View article titled, The color center singlet state of oxygen vacancies in TiO2

Includes: Supplementary data

Journal Articles

JCP Emerging Investigator Special Collection 2019

Mark D. Ediger, Lasse Jensen, David E. Manolopoulos, Todd J. Martinez, Angelos Michaelides, David R. Reichman, C. David Sherrill, Qiang Shi, John E. Straub, Carlos Vega, Lai-Sheng Wang, Erinn C. Brigham, Tianquan Lian

Qiang Shi, John E. Straub, Carlos Vega, Lai-Sheng Wang, Lasse Jensen, Todd J. Martinez, David R. Reichman, C. David Sherrill, Mark D. Ediger

J. Chem. Phys. 153, 110402 (2020)

https://doi.org/10.1063/5.0021946

Published: September 2020

View article titled, JCP Emerging Investigator Special Collection 2019

Journal Articles

Chemical physics of materials

Emily A. Weiss, Angelos Michaelides, Lasse Jensen, David R. Reichman, Xiaoyang Zhu, Erinn C. Brigham, Tianquan Lian

Lasse Jensen, David R. Reichman, Xiaoyang Zhu

J. Chem. Phys. 153, 100402 (2020)

https://doi.org/10.1063/5.0026818

Published: September 2020

View article titled, Chemical physics of materials

Journal Articles

Electronic structure software

C. David Sherrill, David E. Manolopoulos, Todd J. Martínez, Angelos Michaelides

Todd J. Martínez, C. David Sherrill

J. Chem. Phys. 153, 070401 (2020)

https://doi.org/10.1063/5.0023185

Published: August 2020

View article titled, Electronic structure software

Journal Articles

An accurate and transferable machine learning potential for carbon

Patrick Rowe, Volker L. Deringer, Piero Gasparotto, Gábor Csányi, Angelos Michaelides

J. Chem. Phys. 153, 034702 (2020)

https://doi.org/10.1063/5.0005084

Published: July 2020

View article titled, An accurate and transferable machine learning potential for carbon

Includes: Supplementary data

Journal Articles

Interaction between water and carbon nanostructures: How good are current density functional approximations?

Jan Gerit Brandenburg, Andrea Zen, Dario Alfè, Angelos Michaelides

J. Chem. Phys. 151, 164702 (2019)

https://doi.org/10.1063/1.5121370

Published: October 2019

View article titled, Interaction between water and carbon nanostructures: How good are current density functional approximations?

Includes: Supplementary data

Journal Articles

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

Andrea Zen, Jan Gerit Brandenburg, Angelos Michaelides, Dario Alfè

J. Chem. Phys. 151, 134105 (2019)

https://doi.org/10.1063/1.5119729

Published: October 2019

View article titled, A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

Journal Articles

Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)

Melissa L. Liriano, Amanda M. Larson, Chiara Gattinoni, Javier Carrasco, Ashleigh E. Baber, Emily A. Lewis, Colin J. Murphy, Timothy J. Lawton, Matthew D. Marcinkowski, Andrew J. Therrien, Angelos Michaelides, E. Charles H. Sykes

J. Chem. Phys. 149, 034703 (2018)

https://doi.org/10.1063/1.5035500

Published: July 2018

View article titled, Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)

Journal Articles

Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces

Philipp Pedevilla, Martin Fitzner, Gabriele C. Sosso, Angelos Michaelides

J. Chem. Phys. 149, 072327 (2018)

https://doi.org/10.1063/1.5029336

Published: June 2018

View article titled, Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces

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Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset

Efficient exploration of reaction pathways using reaction databases and active learning

PLUMED Tutorials: A collaborative, community-driven learning ecosystem

On the increase of the melting temperature of water confined in one-dimensional nano-cavities

The wetting of H₂O by CO₂

DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?

Erratum: “An accurate and transferable machine learning potential for carbon” [J. Chem. Phys. 153, 034702 (2020)]

General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides

2020 JCP Emerging Investigator Special Collection

Chemical physics software

The color center singlet state of oxygen vacancies in TiO₂

JCP Emerging Investigator Special Collection 2019

Chemical physics of materials

Electronic structure software

An accurate and transferable machine learning potential for carbon

Interaction between water and carbon nanostructures: How good are current density functional approximations?

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)

Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces

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