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Roberto Car

Australian National University

108H-index
590Paper Count
9.0WCitation Count
Published Papers 136
Publication Date
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From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics
errActa Materialia
IF9.3
err2026-08-01
err0
PREAI
errYu, Zheng; Xu, Jiayan; Patra, Abhirup; Shetty, Sharan; Hohl, Detlef; Car, Roberto
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Benchmarking universal machine learning interatomic potentials for supported nanoparticles: decoupling energy accuracy from structural exploration
errnpj Computational Materials
IF11.9
err2026-04-02
err0
errOAAI
errJiayan Xu; Abhirup Patra; Amar Deep Pathak; Sharan Shetty; Detlef Hohl; Roberto Car
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errSave
On the Possibility of Chiral Symmetry Breaking in Liquid Hydrogen Peroxide
errJOURNAL OF PHYSICAL CHEMISTRY B
IF2.9
err2025-05-19
err0
PREAI
errMenta, Roberto; Debenedetti, Pablo G.; Car, Roberto; Piaggi, Pablo M.
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errSave
Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate
errPHYSICAL REVIEW B
IF3.7
err2025-03-27
err0
errOAAI
errXie, Pinchen; Chen, Yixiao; E, Weinan; Car, Roberto
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errSave
Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces
errNATURE COMMUNICATIONS
IF15.7
err2024-11-26
err0
errOAAI
errZhang, Chunyi; Andrade, Marcos F. Calegari; Goldsmith, Zachary K.; Raman, Abhinav S.; Li, Yifan; Piaggi, Pablo M.; Wu, Xifan; Car, Roberto; Selloni, Annabella
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Deuteration removes quantum dipolar defects from KDP crystals
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2024-10-10
err0
errOAAI
errYang, Bingjia; Xie, Pinchen; Car, Roberto
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errSave
Quantum effects in H-bond symmetrization and in thermodynamic properties of high pressure ice
errPHYSICAL REVIEW B
IF3.7
err2024-07-29
err2
errOAAI
errCherubini, Marco; Monacelli, Lorenzo; Yang, Bingjia; Car, Roberto; Casula, Michele; Mauri, Francesco
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errSave
Ab initio generalized Langevin equation
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2024-03-29
err3
errOAAI
errXie, Pinchen; Car, Roberto; Weinan, E.
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errSave
A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar
errFaraday Discussions
IF3.1
err2024-01-01
err16
errOAAI
errPiaggi, Pablo M.; Selloni, Annabella; Panagiotopoulos, Athanassios Z.; Car, Roberto; Debenedetti, Pablo G.
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errSave
Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2023-11-06
err12
errOAAI
errAndrade, Marcos Calegari; Car, Roberto; Selloni, Annabella
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errSave
Critical behavior in a chiral molecular model
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-09-15
err1
errOAAI
errPiaggi, Pablo M.; Car, Roberto; Stillinger, Frank H.; Debenedetti, Pablo G.
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errSave
Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-08-02
err3
errOAAI
errPiaggi, Pablo M.; Gartner III, Thomas E.; Car, Roberto; Debenedetti, Pablo G.
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errSave
DeePMD-kit v2: A software package for deep potential models
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-08-01
err153
errOAAI
errZeng, Jinzhe; Zhang, Duo; Lu, Denghui; Mo, Pinghui; Li, Zeyu; Chen, Yixiao; Rynik, Marian; Huang, Li'ang; Li, Ziyao; Shi, Shaochen; Wang, Yingze; Ye, Haotian; Tuo, Ping; Yang, Jiabin; Ding, Ye; Li, Yifan; Tisi, Davide; Zeng, Qiyu; Bao, Han; Xia, Yu; Huang, Jiameng; Muraoka, Koki; Wang, Yibo; Chang, Junhan; Yuan, Fengbo; Bore, Sigbjorn Loland; Cai, Chun; Lin, Yinnian; Wang, Bo; Xu, Jiayan; Zhu, Jia-Xin; Luo, Chenxing; Zhang, Yuzhi; Goodall, Rhys E. A.; Liang, Wenshuo; Singh, Anurag Kumar; Yao, Sikai; Zhang, Jingchao; Wentzcovitch, Renata; Han, Jiequn; Liu, Jie; Jia, Weile; York, Darrin M.; E, Weinan; Car, Roberto; Zhang, Linfeng; Wang, Han
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errSave
Characterizing Structure-Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2023-05-15
err8
errOAAI
errLi, Lesheng; Andrade, Marcos Calegari F.; Car, Roberto; Selloni, Annabella; Carter, Emily A.
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errSave
Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-04-18
err7
errOAAI
errChen, Yixiao; Zhang, Linfeng; Weinan, E.; Car, Roberto
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errSave
Homogeneous ice nucleation in an ab initio machine-learning model of water
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2022-08-08
err52
errOAAI
errPiaggi, Pablo M.; Weis, Jack; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.; Car, Roberto
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errSave
Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-08-04
err17
errOAAI
errBore, Sigbjorn L.; Piaggi, Pablo M. M.; Car, Roberto; Paesani, Francesco
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errSave
Viscosity in water from first-principles and deep-neural-network simulations
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2022-07-01
err39
errOAAI
errMalosso, Cesare; Zhang, Linfeng; Car, Roberto; Baroni, Stefano; Tisi, Davide
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errSave
Many-body effects in the X-ray absorption spectra of liquid water
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2022-05-13
err18
errOAAI
errTang, Fujie; Li, Zhenglu; Zhang, Chunyi; Louie, Steven G.; Car, Roberto; Qiu, Diana Y.; Wu, Xifan
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errSave
A deep potential model with long-range electrostatic interactions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-03-24
err113
errOAAI
errZhang, Linfeng; Wang, Han; Muniz, Maria Carolina; Panagiotopoulos, Athanassios Z.; Car, Roberto; E, Weinan
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errSave

Research Directions

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Co-authors
Cooperation Journals
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Michael L. Klein
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Peter A. Kollman
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