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List of works by Michele Parrinello

1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics

scientific article published on 31 January 2014

A Cannibalistic Approach to Grand Canonical Crystal Growth

scientific article published on 04 April 2018

A QUICKSTEP-based quantum mechanics/molecular mechanics approach for silica

scientific article published on 01 April 2006

A chirality-based metrics for free-energy calculations in biomolecular systems

scientific article published on 08 June 2011

A comparative study of galactose oxidase and active site analogs based on QM/MM Car-Parrinello simulations

scientific article published in April 2000

A density functional study of iron-porphyrin complexes

A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug

scientific article published on 06 November 2019

A method to break all barriers. Interview by Fabio Pulizzi

scientific article published in September 2010

A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion.

scientific article

A molecular dynamics study of the early stages of calcium carbonate growth

scientific article published in August 2009

A new glance at HCl-monohydrate spectroscopy, using on-the-fly dynamics

scientific article published on 01 January 2007

A new molecular-dynamics based approach for molecular crystal structure search

scientific article published on 01 August 2005

A perturbative solution to metadynamics ordinary differential equation. ⬇️

scientific article published in December 2015

A possible new highly stable fulleride cluster: Li12C60

article by Jorge Kohanoff et al published October 1992 in Chemical Physics Letters

A quantitative measure of chirality inside nucleic acid databank.

scientific article published on 26 May 2011

A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions

scientific article published in April 2005

A self-learning algorithm for biased molecular dynamics

scientific article published on 27 September 2010

A time-independent free energy estimator for metadynamics

scientific article published on 21 July 2014

A variational approach to nucleation simulation

scientific article published on 18 October 2016

A variational conformational dynamics approach to the selection of collective variables in metadynamics

scientific article published in November 2017

Ab InitioMolecular Dynamics with Excited Electrons

scientific article published in Physical Review Letters

Ab initio calculation of properties of carbon in the amorphous and liquid states

scientific article

Ab initio calculation of the sound velocity of dense hydrogen: implications for models of Jupiter

scientific article published on September 1995

Ab initio molecular dynamics of C70. Intramolecular vibrations and zero-point motion effects

article

Ab initio molecular dynamics study of heterogeneous oxidation of graphite by means of gas-phase nitric acid

scientific article published on 01 March 2006

Ab initio molecular dynamics with a classical pressure reservoir: simulation of pressure-induced amorphization in a Si35H36 cluster

scientific article published on 01 January 2000

Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site

scientific article

Ab initio phase diagram and nucleation of gallium

scientific article published on 27 May 2020

Ab initio simulation of phase transitions and dissociation of H2S at high pressure

scientific article published on 01 August 2000

Ab initio simulations of tetrahedral amorphous carbon

scientific article published on 01 October 1996

Ab initio studies on high pressure phases of ice.

scientific article

Ab initio studies on the structural and dynamical properties of ice.

scientific article

Ab initioMolecular Dynamics Simulation of Laser Melting of Silicon

scientific article published in Physical Review Letters

Ab initioquality neural-network potential for sodium

scholarly article in Physical Review B, vol. 81 no. 18, May 2010

Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions

scientific article

Absence of metal clusters and appearance of new electron states in Na6C60

scientific article published on 01 February 1994

Accelerating the Calculation of Protein-Ligand Binding Free Energy and Residence Times Using Dynamically Optimized Collective Variables

scientific article published on 28 December 2018

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

scientific article published in February 2011

Accurate Quantum Chemical Free Energies at Affordable Cost

scientific article published on 21 June 2019

Accurate sampling using Langevin dynamics

scientific article published on 25 May 2007

Accurate total energies without self-consistency

scientific article published on 07 November 2001

Action-derived molecular dynamics in the study of rare events

scientific article published on 17 August 2001

Adiabaticity in first-principles molecular dynamics

scientific article published on 01 April 1992

Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties

scientific article

An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations.

scientific article published in September 2006

An Efficient Real Space Multigrid QM/MM Electrostatic Coupling

scientific article published in November 2005

An efficient and accurate decomposition of the Fermi operator

scientific article published on 14 July 2008

Analyzing and Driving Cluster Formation in Atomistic Simulations.

scientific article published on 25 January 2017

Aneesur Rahman

scholarly article published in 1988

Anharmonic Raman spectra in high-pressure ice from ab initio simulations

scientific article published on 16 April 2002

Anharmonic infrared and Raman spectra in Car-Parrinello molecular dynamics simulations

scientific article published in June 2008

Anisotropic a-C:H from compression of polyacetylene

scientific article published on 01 March 1996

Anisotropy of Earth's D″ layer and stacking faults in the MgSiO3 post-perovskite phase

scientific article published in Nature

Anomalous water diffusion in salt solutions

scientific article published on 12 February 2014

Application to large systems: general discussion

scientific article

Approach to metallic behavior in metal-molten-salt solutions

scientific article published on 01 March 1989

Aqueous solutions: state of the art in ab initio molecular dynamics.

scientific article published on 10 February 2014

Asprich Peptides Are Occluded in Calcite and Permanently Disorder Biomineral Crystals ⬇️

scientific article published on August 25, 2010

Assessing the Accuracy of Metadynamics†

scientific article published on 01 April 2005

Assessing the Reliability of the Dynamics Reconstructed from Metadynamics

scientific article published on 10 March 2014

At the water's edge: nitric acid as a weak acid

scientific article published on 04 October 2007

Atomic structure and bonding in liquid GaAs from Iab-initioP molecular dynamics

scientific article

Au (100) Surface Reconstruction

scientific article published in Physical Review Letters

Autoionization in liquid water

scientific article

Azulene-to-naphthalene rearrangement: the Car-Parrinello metadynamics method explores various reaction mechanisms.

scientific article published in October 2004

Bespoke Bias for Obtaining Free Energy Differences within Variationally Enhanced Sampling

scientific article published on 8 April 2016

Binding of calcium and carbonate to polyacrylates.

scientific article published in May 2009

Blind Search for Complex Chemical Pathways Using Harmonic Linear Discriminant Analysis

scientific article published on 01 August 2019

Bonding and disorder in liquid silicon

scientific article

Calculation of phase diagrams in the multithermal-multibaric ensemble

scientific article published on 01 June 2019

Canonical sampling through velocity rescaling

scientific article (publication date: 7 January 2007)

Carbon: The nature of the liquid state

scientific article

Charge Localization in DNA Fibers

scientific article published in Physical Review Letters

Charge localisation and hopping in DNA

Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory

scientific article published on January 2007

Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations

scientific article published on 04 April 2019

Chemical potential calculations in non-homogeneous liquids

scientific article published on 01 August 2018

Classical polarizable force fields parametrized from ab initio calculations

Coarse graining from variationally enhanced sampling applied to the Ginzburg-Landau model

scientific article published on 14 March 2017

Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials

article by S. Caravati et al published 22 October 2007 in Applied Physics Letters

Collective Variables from Local Fluctuations

scientific article published on 11 May 2018

Colored-Noise Thermostats à la Carte

scientific article published on 13 April 2010

Combining Metadynamics and Integrated Tempering Sampling

article

Combining metadynamics simulation and experiments to characterize dendrimers in solution

Combustion chemistry via metadynamics: benzyl decomposition revisited.

scientific article published on 28 January 2015

Comment on "Dissociation of water under pressure"

scientific article published on 16 October 2002

Communication: Role of explicit water models in the helix folding/unfolding processes

scientific article published in September 2016

Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation.

scientific article published on 20 March 2017

Condensed matter effects on the structure of crystalline glucose

Conformational Entropy as Collective Variable for Proteins.

scientific article

Conformational changes and gating at the selectivity filter of potassium channels.

scientific article published on 28 June 2008

Conjugate gradient heat bath for ill-conditioned actions

scientific article published on 29 August 2007

Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation

scientific article

Controlling and predicting crystal shapes: the case of urea.

scientific article published on 24 October 2013

Correction to “First Principles Study of the LiNH2/Li2NH Transformation”

scholarly article published in Journal of Physical Chemistry C

Correlations among hydrogen bonds in liquid water

scientific article published on 16 August 2004

Counterion Redistribution upon Binding of a Tat-Protein Mimic to HIV-1 TAR RNA

article

Crystal structure transformations in SiO2 from classical and ab initio metadynamics.

scientific article

DFT research on the dehydroxylation reaction of pyrophyllite 1. First-principle molecular dynamics simulations

scientific article published on 20 May 2008

Data-Driven Collective Variables for Enhanced Sampling

scientific article published on 02 April 2020

Demonstrating the Transferability and the Descriptive Power of Sketch-Map

scientific article published on 22 February 2013

Density Functional Study of17O NMR Chemical Shift and Nuclear Quadrupole Coupling Tensors in Oxyheme Model Complexes

Density functional simulations of Sb-rich GeSbTe phase change alloys

scientific article published on 04 September 2012

Density functional simulations of hexagonal Ge2Sb2Te5at high pressure

scholarly article in Physical Review B, vol. 87 no. 9, March 2013

Dimer Metadynamics

scientific article published on 22 December 2016

Dispersion corrections to density functionals for water aromatic interactions

scientific article

Displaced path integral formulation for the momentum distribution of quantum particles

scientific article published on 9 September 2010

Dissociation mechanism of acetic acid in water

scientific article published on 01 September 2006

Doping-induced distortions and bonding in K6C60 and Rb6C60

scientific article published on 01 February 1992

Double Proton Coupled Charge Transfer in DNA

scientific article published on 01 August 2006

Dynamics, spin fluctuations, and bonding in liquid silicon

scientific article published on 01 March 1996

Effect of urea on the β-hairpin conformational ensemble and protein denaturation mechanism.

scientific article

Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching

scientific article published in June 2004

Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics

scientific article (publication date: 5 February 2007)

Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics

scientific article published on 9 June 2003

Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics

scientific article published in March 2006

Efficient stochastic thermostatting of path integral molecular dynamics

scientific article

Electron-electron pair correlation function in solid and molten nearly-free electron metals

Electronic and geometric structure of La C82 and C82: Theory and experiment

scientific article published on 01 June 1994

Electronic and vibrational properties of C60 at finite temperature from ab initio molecular dynamics

scientific article published on 01 August 1991

Electronic structure of wet DNA.

scientific article published on 15 August 2002

Electronic structure, screening, and charging effects at a metal/organic tunneling junction: A first-principles study

scientific article published on 01 August 1996

Elusive structure of HCl monohydrate

scientific article published on 01 February 2007

Energetics and structural characterization of the large-scale functional motion of adenylate kinase

scientific article

Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics

scientific article published in May 2007

Enhanced Sampling in the Well-Tempered Ensemble ⬇️

scientific article published on May 10, 2010

Enhanced Sampling of Protein Conformational Transitions via Dynamically Optimized Collective Variables

scientific article published on 03 January 2019

Enhanced Sampling of Transition States

scientific article published on 06 March 2019

Enhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolin

scientific article

Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations

scientific article published on 06 July 2017

Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint.

scientific article published on 10 March 2016

Ensemble of transition state structures for the cis-trans isomerization of N-methylacetamide

scientific article published in September 2009

Entropy based fingerprint for local crystalline order

scientific article published in September 2017

Equilibrium Free Energies from Nonequilibrium Metadynamics

scientific article published in Physical Review Letters

Equilibrium Geometries and Electronic Structure of Iron−Porphyrin Complexes: A Density Functional Study

Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations

scientific article

Erratum: Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations [Phys. Rev. Lett. 119, 015701 (2017)]

scientific article published on 01 October 2020

Escaping free-energy minima

scientific article

Evaluating functions of positive-definite matrices using colored-noise thermostats ⬇️

scientific article published on 11 February 2014

Evolution of the structure of amorphous ice: from low-density amorphous through high-density amorphous to very high-density amorphous ice

scientific article published on 01 April 2005

Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics

scientific article published on 12 June 2019

Experimental and computational studies of heterofullerenes

Exploration of NVE classical trajectories as a tool for molecular crystal structure prediction, with tests on ice polymorphs

scientific article published in May 2006

Exploring polymorphism: the case of benzene

scientific article published in June 2005

Exploring the free energy surfaces of clusters using reconnaissance metadynamics ⬇️

scientific article published on September 21, 2011

Exploring the gating mechanism in the ClC chloride channel via metadynamics

scientific article published on 30 June 2006

Factors Influencing Ligand-Binding Properties of Heme Models: A First Principles Study of Picket-Fence and Protoheme Complexes

First Principles Study of the LiNH2/Li2NH Transformation

article

First principles study of the optical contrast in phase change materials ⬇️

scientific article published on July 16, 2010

First-Principles Study of the High-Temperature Phase of Li2NH

scientific article published on 17 March 2011

First-principles molecular dynamics simulations of models for the myoglobin active center

First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water

scientific article published on 06 June 2003

First-principles study of aqueous hydroxide solutions.

scientific article

First-principles study of crystalline and amorphous Ge2Sb2Te5and the effects of stoichiometric defects ⬇️

scientific article published on June 24, 2009

First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5

scientific article published on 15 June 2011

Flexible docking in solution using metadynamics

scientific article

Formation of a Reactive Intermediate in Molecular Beam Chemistry of Sodium and Water

article published in 2001

Free-energy landscape for beta hairpin folding from combined parallel tempering and metadynamics

scientific article published in October 2006

Free-energy landscape of protein oligomerization from atomistic simulations

scientific article

Freezing of a Lennard-Jones fluid: from nucleation to spinodal regime

scientific article published on 06 September 2006

Frequency adaptive metadynamics for the calculation of rare-event kinetics

scientific article published on 01 August 2018

From A to B in free energy space

scientific article published in February 2007

From metadynamics to dynamics

scientific article published on 3 December 2013

From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map

scientific article

Funnel metadynamics as accurate binding free-energy method

scientific article

G-triplex structure and formation propensity

scientific article

Gaussian Mixture Based Enhanced Sampling For Statics And Dynamics

scientific article published on 08 June 2020

General Protein Data Bank-Based Collective Variables for Protein Folding

scientific article

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

scientific article published on 02 April 2007

Graphite-diamond phase coexistence study employing a neural-network mapping of theab initiopotential energy surface

scholarly article in Physical Review B, vol. 81 no. 10, March 2010

HCl hydrates as model systems for protonated water

scientific article

Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations

Hierarchical Protein Free Energy Landscapes from Variationally Enhanced Sampling

scientific article published on 4 November 2016

Hot electrons and the approach to metallic behaviour in Kx(KCl)1 −x

How Collective Phenomena Impact CO2 Reactivity and Speciation in Different Media

scientific article published on 17 April 2020

Hydrogen bond driven chemical reactions: Beckmann rearrangement of cyclohexanone oxime into epsilon-caprolactam in supercritical water.

scientific article

Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study

scientific article published on 01 October 2000

Hydrogen bonding in water

scientific article published on 20 November 2003

Hydrogen oxidation reaction at the Ni/YSZ anode of solid oxide fuel cells from first principles

scientific article published on 8 November 2011

Hydrogen storage in carbon nanotubes

Hydrolysis at stepped MgO surfaces

scientific article published on 01 July 1994

Identifying Slow Molecular Motions in Complex Chemical Reactions.

scientific article published on 22 August 2017

Influence of DNA structure on the reactivity of the guanine radical cation

scientific article published in October 2004

Influence of temperature and anisotropic pressure on the phase transitions in alpha-cristobalite

scientific article published on 23 April 2008

Insight into the folding inhibition of the HIV-1 protease by a small peptide

scientific article

Integrating NMR and simulations reveals motions in the UUCG tetraloop

scientific article published on 19 May 2020

Intramolecular weak interactions in the thermodynamic stereoselectivity of copper(II) complexes with carnosine-trehalose conjugates

scientific article published on 05 July 2011

Investigating the mechanism of substrate uptake and release in the glutamate transporter homologue Glt(Ph) through metadynamics simulations

scientific article

Investigating the polymorphism in PR179: a combined crystal structure prediction and metadynamics study

scientific article published on 30 September 2008

Ionic Diffusion in a Ternary Superionic Conductor: An Ab Initio Molecular Dynamics Study

scientific article published on 01 December 1996

Isothermal-isobaric molecular dynamics using stochastic velocity rescaling

scientific article published in February 2009

Kinetics of Aqueous Media Reactions via Ab Initio Enhanced Molecular Dynamics: The Case of Urea Decomposition

scientific article published on 30 July 2019

Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps

scientific article

Langevin equation with colored noise for constant-temperature molecular dynamics simulations

scientific article published on 14 January 2009

Large scale electronic structure calculations

scientific article published on 01 December 1992

Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations

scientific article published on 23 February 2017

Linking well-tempered metadynamics simulations with experiments.

scientific article published on May 2010

Liquid Water from First Principles: Investigation of Different Sampling Approaches

article by I-Feng W. Kuo et al published August 2004 in Journal of Physical Chemistry

Liquid arsenic: Comparison of ab initio and pair-potential predictions of molecular structure

scientific article

Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study

scientific article published in January 2006

Localization, hopping, and diffusion of electrons in molten salts

scientific article

Locating binding poses in protein-ligand systems using reconnaissance metadynamics ⬇️

scientific article published on March 21, 2012

Making the Best of a Bad Situation: A Multiscale Approach to Free Energy Calculation

scientific article published on 13 March 2019

Mechanistic insight into ligand binding to G-quadruplex DNA

scientific article

Medium Effects on51V NMR Chemical Shifts: A Density Functional Study ⬇️

scientific article published on October 15, 2001

Melting of diamond at high pressure

scientific article

Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential

scientific article published on 05 May 2008

Metadynamics of Paths

scientific article published on 01 July 2020

Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfolding

scientific article published in March 2006

Metadynamics studies of crystal nucleation

scientific article

Metadynamics with Adaptive Gaussians

scientific article published on 4 June 2012

Metadynamics with Discriminants: A Tool for Understanding Chemistry

scientific article published on 26 September 2018

Microscopic Mechanism of Antibiotics Translocation through a Porin

scientific article published on July 2004

Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure

scientific article published on 13 March 2012

Microscopic description of acid-base equilibrium

scientific article published on 14 February 2019

Microscopic structure of tetrahedral amorphous carbon

scientific article published on 01 January 1996

Microscopic struture of amorphous covalent alloys probed by ab initio molecular dynamics: SiC

scientific article published on 01 May 1992

Microsolvation and Chemical Reactivity of Sodium and Water Clusters

scientific article published in 2000

Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential

scientific article published on 12 November 2019

Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations

scientific article published on 18 June 2020

Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

scientific article

Molecular dynamics simulations of liquid silica crystallization.

scientific article published on 7 May 2018

Molecular dynamics simulations of solutions at constant chemical potential ⬇️

article by C Perego et al published 14 April 2015 in Journal of Chemical Physics

Molecular dynamics study of the solvation of calcium carbonate in water

scientific article published on 4 October 2007

Molecular structure and chemical bonding in K3C60 and K6C60

scientific article published on 01 January 1995

Molecular-dynamics simulations of urea nucleation from aqueous solution

scientific article

Multiple routes and milestones in the folding of HIV-1 protease monomer

scientific article

Multithermal-Multibaric Molecular Simulations from a Variational Principle

scientific article published on 01 February 2019

Nature of the Conduction States in the Metallic Molecular CrystalLi(NH3)4

scientific article published in Physical Review Letters

Neural networks-based variationally enhanced sampling

scientific article published on 15 August 2019

New Lennard-Jones metastable phase

scientific article published on 01 July 2008

New high-pressure phase of ice

scientific article published on 01 April 1996

New methods: general discussion.

scientific article published on 8 December 2016

Nonmetal-metal transition in metal–molten-salt solutions

scientific article published on 01 May 1996

Nonperiodic boundary conditions for solvated systems

scientific article published in July 2005

Nuclear quantum effects and hydrogen bond fluctuations in water

scientific article published on 06 September 2013

Nuclear quantum effects in solids using a colored-noise thermostat

scientific article published on 17 July 2009

Nuclear quantum effects inab initiodynamics: Theory and experiments for lithium imide

scientific article published on 23 November 2010

Nucleation mechanism for the direct graphite-to-diamond phase transition

scientific article published on 24 July 2011

Nucleotide-dependent conformational states of actin

scholarly article

On the Accuracy of Molecular Simulation-based Predictions of koff Values: A Metadynamics Study

scientific article published on 16 July 2020

On the Quantum Nature of the Shared Proton in Hydrogen Bonds

scientific article published on 01 February 1997

On the recombination of hydronium and hydroxide ions in water ⬇️

scientific article published on December 5, 2011

Optical properties of porous silicon: A first-principles study

scientific article published in Physical Review Letters

Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations ⬇️

scientific article published in December 2016

Oxygen binding to iron-porphyrin: A density functional study using both LSD and LSD+GC schemes

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

article

Path Integral Metadynamics

scientific article published on 06 March 2015

Path integral molecular dynamics for bosons

scientific article published on 07 October 2019

Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality

scientific article published on 01 May 2020

Phase selection and energetics in chiral alkaline Earth tartrates and their racemic and meso analogues: synthetic, structural, computational, and calorimetric studies

scientific article published in October 2009

Polaron theory of electrons solvated in molten salts

scientific article published on 01 January 1987

Polyamorphism of ice at low temperatures from constant-pressure simulations

scientific article published on 04 June 2004

Polymorphic transitions in single crystals: A new molecular dynamics method

article by M. Parrinello & A. Rahman published December 1981 in Journal of Applied Physics

Predicting Crystal Structures: The Parrinello-Rahman Method Revisited

scientific article published in Physical Review Letters

Predicting polymorphism in molecular crystals using orientational entropy

article published in the Proceedings of the National Academy of Sciences of the United States of America

Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations

Prion protein β2-α2 loop conformational landscape

scientific article published on 21 August 2017

Probing the Unfolded Configurations of a β-Hairpin Using Sketch-Map.

scientific article published in March 2015

Probing the mechanical properties of hybrid inorganic-organic frameworks: a computational and experimental study

scientific article published on 01 August 2010

Probing the mechanism of pH-induced large-scale conformational changes in dengue virus envelope protein using atomistic simulations

scientific article

Protein Conformational Plasticity: the “off-on” Switching Movement in Cdk5

article by Andrea Cavalli et al published 2007 in AIP Conference Proceedings

Protein Conformational Transitions: The Closure Mechanism of a Kinase Explored by Atomistic Simulations

scientific article published on 01 January 2009

Proton diffusion in crystalline silicon

scientific article

Proton transfer in heterocycle crystals

scientific article published on 09 July 2004

Proton transfer through the water gossamer.

scientific article published on 18 July 2013

Protonation state of the equatorial ligands and dynamics of the OH...O units in a cobaloxime biomimetic

scientific article

Pulling monatomic gold wires with single molecules: an Ab initio simulation

scientific article published on 10 October 2002

Quantum Symmetry from Enhanced Sampling Methods

scientific article published in Physical Review Letters

Reconstructing the density of states by history-dependent metadynamics

scientific article published on 29 April 2004

Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics.

scientific article published in August 2009

Reconstruction of the diamond (111) surface

scientific article published on 01 November 1992

Refining Collective Coordinates and Improving Free Energy Representation in Variational Enhanced Sampling

scientific article published on 11 May 2018

Replica Temperatures for Uniform Exchange and Efficient Roundtrip Times in Explicit Solvent Parallel Tempering Simulations

scientific article published on 22 June 2011

Rethinking Metadynamics: From Bias Potentials to Probability Distributions

scientific article published on 23 March 2020

Role of conformational fluctuations in the enzymatic reaction of HIV-1 protease

scientific article published on 01 May 2002

Sampling protein motion and solvent effect during ligand binding

scientific article published on 11 January 2012

Si(111):Na: Structural and electronic properties from ab initio molecular dynamics

scientific article published on 01 July 1992

Signature of tetrahedral Ge in the Raman spectrum of amorphous phase-change materials

scientific article published on 24 February 2010

Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics

scientific article published on 01 December 2018

Simple Molecular Systems at Very High Pressures: Computer simulation studies

Simulation of structural phase transitions by metadynamics

Solvation of radical cations in water--reactive or unreactive solvation?

scientific article published in November 2000

Solvation states of HCl in mixed ether:acid crystals: a computational study

scientific article published on 01 December 2004

Solvent Effects on Charge Spatial Extent in DNA and Implications for Transfer

scientific article published in Physical Review Letters

Stability and structure of oligomers of the Alzheimer peptide Abeta16-22: from the dimer to the 32-mer

scientific article

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach

scientific article published on 9 January 2009

Static disorder and structural correlations in the low-temperature phase of lithium imide

scientific article published on 28 February 2011

Stochastic thermostats: comparison of local and global schemes

Structural and Electronic Properties of Co-corrole, Co-corrin, and Co-porphyrin

scientific article published on 01 January 2001

Structural and electronic properties of amorphous carbon

scientific article

Structural and electronic properties of la@c82.

scientific article

Structural quantum effects and three-centre two-electron bonding in CH+5

scientific article published in Nature

Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study

scientific article

Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study

scientific article

Structural, dynamical, electronic, and bonding properties of laser-heated silicon: Anab initiomolecular-dynamics study

article

Structural, electronic, and vibrational properties of Si(111)-2 x 1 from ab initio molecular dynamics

scientific article

Structure and Chemical Activity of Point Defects on MgCl2(001) Surface

article published in 2002

Structure of hydrogenated amorphous silicon from ab initio molecular dynamics

scientific article

Structure of nanoscale silicon clusters.

scientific article published in January 1994

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study

scientific article published in Physical Review Letters

Superionic and metallic states of water and ammonia at giant planet conditions.

scientific article

Surface phonons and dipole activity of Si(111)2 x 1 from ab initio calculations

scientific article

Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex

Targeting biomolecular flexibility with metadynamics

scientific article published on 18 February 2010

Tautomeric equilibrium in condensed phases

scientific article published on 28 August 2020

Temperature Dependence of Homogeneous Nucleation in Ice

scientific article published on 01 June 2019

The G-Triplex DNA

The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations

article

The Iron−Sulfur Bond in Cytochromec

The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study

scientific article published on 18 February 2019

The allosteric communication pathways in KIX domain of CBP ⬇️

scientific article published on August 12, 2013

The conformational free energy landscape of beta-D-glucopyranose. Implications for substrate preactivation in beta-glucoside hydrolases

scientific article (publication date: 5 September 2007)

The fuzzy quantum proton in the hydrogen chloride hydrates

scientific article published on 14 May 2012

The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water

scientific article published on 01 January 2005

The interaction with gold suppresses fiber-like conformations of the amyloid β (16–22) peptide

scientific article published on 01 April 2016

The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)

scientific article published on 09 May 2007

The microscopic switching mechanism of a [2]catenane

scientific article published on 01 September 2005

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution

scientific article published in June 2002

The nature of the hydrated excess proton in water

scientific article published in Nature

The role and perspective of ab initio molecular dynamics in the study of biological systems

scientific article

The role of Li+, Na+, and K+ in the ligand binding inside the human acetylcholinesterase gorge

The role of quantum effects and ionic defects in high-density ice

The role of quantum effects on structural and electronic fluctuations in neat and charged water

scientific article published on 5 November 2014

The role of the peripheral anionic site and cation-pi interactions in the ligand penetration of the human AChE gorge

scientific article published in June 2005

The role of the umbrella inversion mode in proton diffusion

article published in 2014

The role of water in host-guest interaction

article

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Unravelling the mechanism of pressure induced amorphization of phase change materials

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Using metadynamics to understand the mechanism of calmodulin/target recognition at atomic detail

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Using sketch-map coordinates to analyze and bias molecular dynamics simulations

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Variational Flooding Study of a SN2 Reaction.

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Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

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Zero-point-motion effects on the structure ofC60

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alpha -gallium: A metallic molecular crystal

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d-wave, dimer, and chiral states in the two-dimensional Hubbard model

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de Broglie Swapping Metadynamics for Quantum and Classical Sampling

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“Site Binding” of Ca2+Ions to Polyacrylates in Water: A Molecular Dynamics Study of Coiling and Aggregation

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