Michele Parrinello
- Polymorphic transitions in single crystals: A new molecular dynamics method
1981/12/01 by Michele Parrinello, M. Parrinello, A. Rahman · 234 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · #Microstructure and mechanical properties #Protein Structure and Dynamics #Enzyme Structure and Function
- Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
2005/03/16 by Joost VandeVondele, Matthias Krack, Fawzi Mohamed +3 · 86 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Quantum, superfluid, helium dynamics
- Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint
2016/03/16 by Omar Valsson, Ómar Valsson, Pratyush Tiwary +1 · 24 citations
Physics and Astronomy · Earth and Planetary Sciences · #Theoretical and Computational Physics #Advanced Thermodynamics and Statistical Mechanics #nanoparticles nucleation surface interactions
- Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water
1995/04/01 by Mark Tuckerman, Mark E. Tuckerman, Kari Laasonen +2 · 24 citations
Physics and Astronomy · #Spectroscopy and Quantum Chemical Studies
- Proton transfer through the water gossamer
2013/07/18 by Ali Hassanali, Federico Giberti, Jérôme Cuny +2 · 29 citations
Physics and Astronomy · Biochemistry, Genetics and Molecular Biology · Chemistry · #Spectroscopy and Quantum Chemical Studies #Protein Structure and Dynamics #Advanced NMR Techniques and Applications
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble
2024/01/10 by Pei‐Lin Kang, Kang, Peilin, Enrico Trizio +3 · 15 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Material Dynamics and Properties #Protein Structure and Dynamics #Statistical Mechanics (cond-mat.stat-mech)
- Descriptors-free Collective Variables From Geometric Graph Neural Networks
2024/09/11 by Jintu Zhang, Zhang, Jintu, Enrico Trizio +10 · 9 citations
Computer Science · #Graph Theory and Algorithms #Neural Networks and Applications
- Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
2020/11/23 by Manyi Yang, Yang, Manyi, Luigi Bonati +5 · 3 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications #Protein Structure and Dynamics
- Everything everywhere all at once: a probability-based enhanced sampling approach to rare events
2024/10/22 by Enrico Trizio, Pei‐Lin Kang, Trizio, Enrico +3 · 8 citations
Computer Science · #Anomaly Detection Techniques and Applications #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Statistical Mechanics (cond-mat.stat-mech)
- Collective variables for the study of crystallisation
2021/03/01 by Tarak Karmakar, Michele Invernizzi, Valerio Rizzi +1 · 2 citations
Physics and Astronomy · Materials Science · #Theoretical and Computational Physics #Machine Learning in Materials Science #Crystallization and Solubility Studies
- PLUMED Tutorials: a collaborative, community-driven learning ecosystem
2024/11/29 by Gareth A. Tribello, Massimiliano Bonomi, Tribello, Gareth A. +124 · 1 voice · 5 citations
Computer Science · Decision Sciences · Engineering · Psychology · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Innovative Teaching and Learning Methods #Open Education and E-Learning #Physics Education (physics.ed-ph)
- Structure and polymerization of liquid sulfur across the λ-transition
2023/11/08 by Manyi Yang, Yang, Manyi, Enrico Trizio +3 · 3 citations
Computer Science · Economics, Econometrics and Finance · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Complex Systems and Time Series Analysis #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Soft Condensed Matter (cond-mat.soft) #Time Series Analysis and Forecasting
- Data Driven Classification of Ligand Unbinding Pathways
2023/08/02 by Dhiman Ray, Ray, Dhiman, Michele Parrinello +1 · 2 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Computer Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Mass Spectrometry Techniques and Applications #Receptor Mechanisms and Signaling
- Metadynamics with Discriminants: a Tool for Understanding Chemistry
2018/09/03 by GiovanniMaria Piccini, Dan Mendels, Piccini, GiovanniMaria +3 · 1 citation
Engineering · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Molecular Junctions and Nanostructures #Origins and Evolution of Life #Surface Chemistry and Catalysis
- From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach
2024/06/13 by Timothée Devergne, Vladimir Kostić, Devergne, Timothée +5 · 5 citations
Mathematics · #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Mathematical and Theoretical Analysis
- Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation
1989/03/15 by I. Štich, Roberto Car, R. Car +4 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Graphene research and applications #Surface and Thin Film Phenomena
- Slow dynamical modes from static averages
2025/03/25 by Timothée Devergne, Vladimir Kostić, Massimiliano Pontil +1 · 2 voices · 2 citations
Neuroscience · Physics and Astronomy · #Neural dynamics and brain function #Spectroscopy and Quantum Chemical Studies #stochastic dynamics and bifurcation
- Fast and Fourier Features for Transfer Learning of Interatomic Potentials
2025/05/08 by Pietro Novelli, Giacomo Meanti, Novelli, Pietro +10 · 4 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Quantum many-body systems
- Weighted Active Space Protocol for Multireference Machine-Learned Potentials
2025/05/15 by Aniruddha Seal, Seal, Aniruddha, Simone Perego +13 · 1 voice · 1 citation
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Statistical Mechanics (cond-mat.stat-mech) #cond-mat.stat-mech #physics.chem-ph
- Let's Stalk About Membranes: Committor-Based Enhanced Sampling of Stalk Formation
2026/07/22 by Giorgia Rossi, Enrico Trizio, Davide Bochicchio +2
#cond-mat.soft #physics.comp-ph