Michele Parrinello

Michele Parrinello's AcademicInfluence.com Rankings

Michele Parrinello

Physics

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Physics

Why Is Michele Parrinello Influential?

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According to Wikipedia, Michele Parrinello is an Italian physicist particularly known for his work in molecular dynamics . Parrinello and Roberto Car were awarded the Dirac Medal of the International Centre for Theoretical Physics and the Sidney Fernbach Award in 2009 for their continuing development of the Car–Parrinello method, first proposed in their seminal 1985 paper, "Unified Approach for Molecular Dynamics and Density-Functional Theory". They have continued to receive awards for this breakthrough, most recently the Dreyfus Prize in the Chemical Sciences and the 2020 Benjamin Franklin Medal in Chemistry.

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Michele Parrinello's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Polymorphic transitions in single crystals: A new molecular dynamics method (1981) (12524)
Canonical sampling through velocity rescaling. (2007) (10313)
Escaping free-energy minima (2002) (4014)
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach (2005) (3601)
Crystal structure and pair potentials: A molecular-dynamics study (1980) (2183)
Generalized neural-network representation of high-dimensional potential-energy surfaces. (2007) (1870)
Well-tempered metadynamics: a smoothly converging and tunable free-energy method. (2008) (1675)
The nature of the hydrated excess proton in water (1999) (1318)
PLUMED: A portable plugin for free-energy calculations with molecular dynamics (2009) (1266)
A hybrid Gaussian and plane wave density functional scheme (1997) (1077)
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution (2002) (720)
Strain fluctuations and elastic constants (1982) (627)
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water (1995) (606)
Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics. (2003) (602)
Autoionization in Liquid Water (2001) (576)
On the Quantum Nature of the Shared Proton in Hydrogen Bonds (1997) (539)
Study of an F center in molten KCl (1984) (511)
Metadynamics (2011) (474)
Structural, electronic, and bonding properties of liquid water from first principles (1999) (472)
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations (1999) (470)
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals (1996) (465)
Predicting crystal structures: the Parrinello-Rahman method revisited. (2002) (461)
Water Molecule Dipole in the Gas and in the Liquid Phase (1999) (459)
Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics. (2006) (445)
Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water (1995) (441)
Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water (1995) (441)
Promoting transparency and reproducibility in enhanced molecular simulations (2019) (437)
From A to B in free energy space. (2007) (429)
Free-energy landscape for beta hairpin folding from combined parallel tempering and metadynamics. (2006) (413)
Assessing the accuracy of metadynamics. (2005) (398)
Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint. (2016) (385)
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. (2005) (385)
Superionic and metallic states of water and ammonia at giant planet conditions. (1999) (375)
AB INITIO PATH INTEGRAL MOLECULAR DYNAMICS : BASIC IDEAS (1996) (361)
Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching. (2004) (356)
Simulation of gold in the glue model (1988) (353)
Equilibrium free energies from nonequilibrium metadynamics. (2006) (340)
A time-independent free energy estimator for metadynamics. (2015) (327)
Tunnelling and zero-point motion in high-pressure ice (1998) (324)
Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. (2006) (295)
Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials (2007) (292)
Proton transfer through the water gossamer (2013) (282)
Funnel metadynamics as accurate binding free-energy method (2013) (281)
Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps (2015) (279)
Reconstructing the equilibrium Boltzmann distribution from well‐tempered metadynamics (2009) (276)
Liquid Water from First Principles: Investigation of Different Sampling Approaches (2004) (275)
Isothermal-isobaric molecular dynamics using stochastic velocity rescaling. (2009) (270)
From metadynamics to dynamics. (2013) (269)
Efficient and general algorithms for path integral Car–Parrinello molecular dynamics (1996) (269)
Equilibrium Geometries and Electronic Structure of Iron−Porphyrin Complexes: A Density Functional Study (1997) (265)
Nucleation mechanism for the direct graphite-to-diamond phase transition. (2011) (263)
A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields (1999) (262)
Accurate sampling using Langevin dynamics. (2007) (247)
Dispersion corrections to density functionals for water aromatic interactions. (2004) (246)
Ab initio infrared spectrum of liquid water (1997) (245)
Ab initio study of structural and electronic properties of yttria-stabilized cubic zirconia (1999) (242)
Hydrogen bonding in water. (2003) (241)
Flexible docking in solution using metadynamics. (2005) (240)
Efficient stochastic thermostatting of path integral molecular dynamics. (2010) (238)
Simplifying the representation of complex free-energy landscapes using sketch-map (2011) (235)
The role and perspective of ab initio molecular dynamics in the study of biological systems. (2002) (224)
Enhanced sampling in the well-tempered ensemble. (2009) (213)
Molecular dynamics in low-spin excited states (1998) (213)
A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions. (2005) (212)
Anisotropy of Earth's D″ layer and stacking faults in the MgSiO3 post-perovskite phase (2005) (210)
Two Dimensional Ice Adsorbed on Mica Surface (1997) (203)
An Efficient Real Space Multigrid QM/MM Electrostatic Coupling. (2005) (203)
Well-tempered metadynamics converges asymptotically. (2014) (195)
Freezing of a Lennard-Jones fluid: from nucleation to spinodal regime. (2006) (194)
Metadynamics with Adaptive Gaussians. (2012) (192)
Structural Transitions in Superionic Conductors (1983) (189)
Colored-Noise Thermostats à la Carte (2010) (188)
First Principles Molecular Dynamics Study of Ziegler−Natta Heterogeneous Catalysis (1998) (187)
Nuclear quantum effects and hydrogen bond fluctuations in water (2013) (185)
Integrating the Car–Parrinello equations. I. Basic integration techniques (1994) (182)
Ab initio path-integral molecular dynamics (1994) (178)
Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach. (2009) (176)
The conformational free energy landscape of beta-D-glucopyranose. Implications for substrate preactivation in beta-glucoside hydrolases. (2007) (175)
Variational approach to enhanced sampling and free energy calculations. (2014) (173)
Crystal structure transformations in SiO2 from classical and ab initio metadynamics (2006) (170)
Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential. (2008) (170)
Structure of sulfur clusters using simulated annealing: S2 to S13 (1988) (169)
Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics (2003) (169)
Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition (2010) (165)
A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems (2001) (164)
First principles study of propene polymerization in Ziegler-Natta heterogeneous catalysis (2000) (163)
General and efficient algorithms for obtaining maximally localized Wannier functions (2000) (163)
All-electron ab-initio molecular dynamics (2000) (162)
Uncovering molecular details of urea crystal growth in the presence of additives. (2012) (158)
Nuclear quantum effects in solids using a colored-noise thermostat. (2009) (156)
Generalized variational density functional perturbation theory (2000) (152)
A Novel Technique for the Simulation of Interacting Fermion Systems (1989) (151)
On the recombination of hydronium and hydroxide ions in water (2011) (150)
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics. (2007) (147)
Assessing the Reliability of the Dynamics Reconstructed from Metadynamics. (2014) (146)
Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations. (2017) (145)
Review of theoretical calculations of hydrogen storage in carbon-based materials (2001) (144)
An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations. (2006) (143)
Langevin equation with colored noise for constant-temperature molecular dynamics simulations. (2008) (141)
Ab initio molecular-dynamics simulation of K+ solvation in water (1999) (140)
Structural quantum effects and three-centre two-electron bonding in CH+5 (1995) (139)
Structures of small water clusters using gradient-corrected density functional theory (1993) (137)
Signature of tetrahedral Ge in the Raman spectrum of amorphous phase-change materials. (2010) (136)
Accelerating the convergence of path integral dynamics with a generalized Langevin equation. (2011) (136)
Structural and Electronic Properties of La@C82 (1992) (135)
Pulling monatomic gold wires with single molecules: an Ab initio simulation. (2002) (135)
Impurity states in doped fullerenes: C59B and C59N (1992) (133)
From silicon to RNA: The coming of age of ab initio molecular dynamics (1997) (131)
Using sketch-map coordinates to analyze and bias molecular dynamics simulations (2012) (130)
The structure of selenium clusters — Se3 TO Se8 (1987) (129)
Reconstructing the density of states by history-dependent metadynamics. (2004) (129)
Electronic structure of wet DNA. (2002) (126)
First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water. (2003) (126)
First principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects (2009) (124)
Stochastic thermostats: comparison of local and global schemes (2008) (122)
Integrating the Car–Parrinello equations. II. Multiple time scale techniques (1994) (122)
Role of conformational fluctuations in the enzymatic reaction of HIV-1 protease. (2002) (121)
Molecular-dynamics simulations of urea nucleation from aqueous solution (2014) (121)
α-gallium : a metallic molecular crystal (1991) (120)
The G-triplex DNA. (2013) (120)
A self-learning algorithm for biased molecular dynamics (2010) (117)
Targeting biomolecular flexibility with metadynamics. (2010) (117)
Ab initio molecular dynamics of H2O adsorbed on solid MgO (1995) (117)
Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study. (2000) (115)
Action-derived molecular dynamics in the study of rare events. (2001) (115)
Ab initio molecular dynamics of ion solvation. The case of Be2+ in water (1997) (115)
Protein conformational transitions: the closure mechanism of a kinase explored by atomistic simulations. (2009) (115)
Aqueous solutions: state of the art in ab initio molecular dynamics (2014) (113)
Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics (2001) (112)
Properties of supercritical water: an ab initio simulation (1994) (111)
Nucleotide-dependent conformational states of actin (2009) (111)
Water at supercritical conditions: A first principles study (2001) (110)
Ab Initio Infrared Absorption Study of the Hydrogen-Bond Symmetrization in Ice (1998) (110)
A molecular dynamics study of the early stages of calcium carbonate growth. (2009) (108)
Stability and structure of oligomers of the Alzheimer peptide Abeta16-22: from the dimer to the 32-mer. (2006) (106)
Exploring polymorphism : The case of benzene (2005) (106)
Anomalous water diffusion in salt solutions (2014) (106)
A First Principles Exploration of a Variety of Active Surfaces and Catalytic Sites in Ziegler−Natta Heterogeneous Catalysis (2001) (106)
Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex (2001) (106)
Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site. (2001) (106)
Glucose in Aqueous Solution by First Principles Molecular Dynamics (1998) (104)
Ab-Initio Molecular Dynamics: Principles and Practical Implementation (1991) (104)
Anharmonic Raman spectra in high-pressure ice from ab initio simulations. (2002) (100)
Hydrogen bond driven chemical reactions: Beckmann rearrangement of cyclohexanone oxime into epsilon-caprolactam in supercritical water. (2004) (100)
Melting of Diamond at High Pressure (1990) (100)
Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: a QM/MM density functional study. (2001) (99)
FIRST-PRINCIPLE-CONSTANT PRESSURE MOLECULAR DYNAMICS (1995) (98)
Ab initio simulation of water interaction with the (100) surface of pyrite (2003) (98)
Demonstrating the Transferability and the Descriptive Power of Sketch-Map. (2013) (97)
Simulation of structural phase transitions by metadynamics (2004) (96)
Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfolding. (2006) (96)
Sampling protein motion and solvent effect during ligand binding (2012) (95)
Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace (1994) (94)
Ab initio quality neural-network potential for sodium (2010) (93)
Structural Phase Transformations via First-Principles Simulation (1994) (93)
The unfolded ensemble and folding mechanism of the C-terminal GB1 beta-hairpin. (2008) (91)
Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface (2010) (90)
Collective Variables from Local Fluctuations. (2018) (89)
Neural networks-based variationally enhanced sampling (2019) (84)
A variational conformational dynamics approach to the selection of collective variables in metadynamics. (2017) (84)
Controlling and predicting crystal shapes: the case of urea. (2013) (84)
Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations (2017) (83)
Unravelling the mechanism of pressure induced amorphization of phase change materials. (2009) (83)
Ab initio calculation of the sound velocity of dense hydrogen: implications for models of Jupiter (1995) (81)
A possible new highly stable fulleride cluster: Li12C60 (1992) (81)
Water dimer properties in the gradient-corrected density functional theory (1992) (81)
Dissociation mechanism of acetic acid in water. (2006) (80)
The role of the peripheral anionic site and cation-pi interactions in the ligand penetration of the human AChE gorge. (2005) (80)
Dehydroxylation and Silanization of the Surfaces of β-Cristobalite Silica: An ab Initio Simulation (2001) (79)
STRUCTURAL, DYNAMICAL, ELECTRONIC, AND BONDING PROPERTIES OF LASER-HEATED SILICON : AN AB INITIO MOLECULAR-DYNAMICS STUDY (1997) (77)
Solvated excess protons in water: quantum effects on the hydration structure (2000) (76)
Medium effects on 51V NMR chemical shifts: a density functional study. (2001) (76)
Phase selection and energetics in chiral alkaline Earth tartrates and their racemic and meso analogues: synthetic, structural, computational, and calorimetric studies. (2009) (75)
Polyamorphism of ice at low temperatures from constant-pressure simulations. (2004) (75)
Free-energy landscape of protein oligomerization from atomistic simulations (2013) (75)
Microscopic Mechanism of Antibiotics Translocation through a Porin. (2004) (73)
The Effect of Quantum and Thermal Fluctuations on the Structure of the Floppy Molecule C2H3+ (1996) (72)
At the water's edge: nitric acid as a weak acid. (2007) (72)
Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics. (2018) (72)
Ab initio molecular dynamics simulation of liquid hydrogen fluoride (1997) (71)
STRUCTURE AND BONDING IN CISPLATIN AND OTHER PT(II) COMPLEXES (1995) (70)
Structure and dynamics of simple ionic liquids (1979) (70)
CH5+: The Cheshire Cat Smiles (1999) (69)
DENSITY FUNCTIONAL THEORY-BASED MOLECULAR DYNAMICS SIMULATION OF ACID-CATALYZED CHEMICAL REACTIONS IN LIQUID TRIOXANE (1997) (69)
First principles calculations of Si doped fullerenes: Structural and electronic localization properties in C59Si and C58Si2 (1999) (69)
Density-functional study of hydration of sodium in water clusters (1998) (69)
Collective effects in solids and liquids (1982) (69)
Asprich peptides are occluded in calcite and permanently disorder biomineral crystals. (2010) (68)
Mechanistic insight into ligand binding to G-quadruplex DNA (2014) (68)
Au(100) reconstruction in the glue model (1986) (68)
Comment on 'error cancellation in the molecular dynamics method for total energy calculations' (1991) (68)
Ab initio phase diagram and nucleation of gallium (2020) (67)
First-principles study of aqueous hydroxide solutions. (2002) (66)
A comparative study of galactose oxidase and active site analogs based on QM/MM Car-Parrinello simulations (2000) (66)
Coexistence of Monatomic and Diatomic Molecular Fluid Character in Liquid Gallium (1993) (66)
Rethinking Metadynamics: from Bias Potentials to Probability Distributions. (2019) (66)
Data-Driven Collective Variables for Enhanced Sampling. (2020) (66)
A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion. (2004) (66)
Vacancy-vacancy interaction and oxygen diffusion in stabilized cubic ZrO2 from first principles (2008) (65)
UNDERSTANDING THE NATURE OF WATER BOUND TO SOLID ACID SURFACES. AB INITIO SIMULATION ON HSAPO-34 (1998) (65)
Evolution of the structure of amorphous ice: from low-density amorphous through high-density amorphous to very high-density amorphous ice. (2005) (64)
Metadynamics studies of crystal nucleation (2015) (64)
Proton transfer in heterocycle crystals. (2004) (63)
Ionic radii and diffraction patterns of molten alkali halides (1978) (63)
Numerical Simulation of the 1d and 2d Hubbard Models:. Fermi Liquid Behavior and its Breakdown (1988) (63)
Entropy based fingerprint for local crystalline order. (2017) (63)
First-principles study of liquid and amorphous Sb 2 Te 3 (2010) (63)
Analyzing and Driving Cluster Formation in Atomistic Simulations. (2017) (63)
Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier Estimation. (2014) (63)
Structural and electronic properties of Co-corrole, Co-corrin, and Co-porphyrin. (2001) (63)
Azulene-to-naphthalene rearrangement: the Car-Parrinello metadynamics method explores various reaction mechanisms. (2004) (62)
Replica Temperatures for Uniform Exchange and Efficient Roundtrip Times in Explicit Solvent Parallel Tempering Simulations. (2011) (62)
The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction. (2008) (62)
Effect of urea on the β-hairpin conformational ensemble and protein denaturation mechanism. (2011) (62)
The dissociation mechanism of H2O in water studied by first-principles molecular dynamics (1998) (62)
Conformational changes and gating at the selectivity filter of potassium channels. (2008) (62)
Molecular dynamics simulations of liquid silica crystallization (2018) (61)
Linking well-tempered metadynamics simulations with experiments. (2010) (61)
Molecular dynamics study of the solvation of calcium carbonate in water. (2007) (61)
Investigating the mechanism of substrate uptake and release in the glutamate transporter homologue Glt(Ph) through metadynamics simulations. (2012) (61)
Bipolarons in metal-metal halide solutions (1988) (60)
Solid-State Polymerization of Acetylene under Pressure: Ab Initio Simulation (1997) (60)
Temperature and Segregation Effects in Alkali-Metal Microclusters from ab initio Molecular Dynamics Simulations (1989) (60)
Ab Initio Study of Dehydroxylation−Carbonation Reaction on Brucite Surface (2004) (59)
A concerted variational strategy for investigating rare events (2002) (59)
Ab Initio Simulation of Rotational Dynamics of Solvated Ammonium Ion in Water (1999) (58)
PRESSURE-INDUCED FRUSTRATION AND DISORDER IN MG(OH)2 AND CA(OH)2 (1999) (58)
“Site Binding” of Ca2+ Ions to Polyacrylates in Water: A Molecular Dynamics Study of Coiling and Aggregation (2007) (58)
The allosteric communication pathways in KIX domain of CBP (2013) (58)
Structural and electronic properties of C70 (1992) (57)
Correlations among hydrogen bonds in liquid water. (2004) (56)
Pressure‐induced phase transitions in silicon studied by neural network‐based metadynamics simulations (2008) (56)
Classical polarizable force fields parametrized from ab initio calculations (2002) (55)
Topological defects and bulk melting of hexagonal ice. (2005) (55)
Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions. (2002) (55)
Influence of DNA structure on the reactivity of the guanine radical cation. (2004) (54)
Insight into the nucleation of urea crystals from the melt (2015) (54)
Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials (1995) (54)
Microsolvation and Chemical Reactivity of Sodium and Water Clusters (2000) (54)
Hydrodynamic correlation functions for molten salts (1976) (54)
Analysis of the Dissociation of H2O in Water Using First-Principles Molecular Dynamics (1999) (53)
A density functional study of iron-porphyrin complexes (1997) (53)
A comparative study of O2, CO, and NO binding to iron–porphyrin (1998) (53)
Predicting polymorphism in molecular crystals using orientational entropy (2018) (52)
Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations. (2016) (52)
Molecular dynamics simulations of solutions at constant chemical potential. (2015) (51)
The role of quantum effects on structural and electronic fluctuations in neat and charged water. (2014) (51)
Exploring the gating mechanism in the ClC chloride channel via metadynamics. (2006) (51)
Unravelling the shuttling mechanism in a photoswitchable multicomponent bistable rotaxane. (2008) (51)
G-triplex structure and formation propensity (2014) (50)
Ab initio molecular dynamics simulation of laser melting of graphite (1998) (50)
A Density Functional Theory Study of a Silica-Supported Zirconium Monohydride Catalyst for Depolymerization of Polyethylene (2000) (50)
Microscopic origins of the anomalous melting behavior of sodium under high pressure. (2011) (50)
Compton scattering and the character of the hydrogen bond in ice Ih (2001) (50)
Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics. (2019) (49)
Ab initio simulations of water and water ions (1994) (48)
Ab initio simulation of H2S adsorption on the (100) surface of pyrite (2003) (48)
Protonated hydrogen clusters (1997) (48)
Structure and dynamics of protonated Mg2SiO4: An ab-initio molecular dynamics study (1997) (47)
Locating binding poses in protein-ligand systems using reconnaissance metadynamics (2012) (46)
Displaced path integral formulation for the momentum distribution of quantum particles. (2010) (46)
Energetics and Structural Characterization of the large-scale Functional Motion of Adenylate Kinase (2015) (46)
Frequency adaptive metadynamics for the calculation of rare-event kinetics. (2018) (46)
Ab initio analysis of proton transfer dynamics in (H2O)3H (2000) (45)
The Iron−Sulfur Bond in Cytochrome c (1999) (45)
The fuzzy quantum proton in the hydrogen chloride hydrates. (2012) (44)
An Excited State Density Functional Theory Study of the Rhodopsin Chromophore (1999) (44)
From four- to six-coordinated silica: Transformation pathways from metadynamics (2007) (43)
First‐principles molecular dynamics simulations of models for the myoglobin active center (2000) (42)
Accelerating the Calculation of Protein-Ligand Binding Free Energy and Residence Times Using Dynamically Optimized Collective Variables. (2018) (42)
Transient Polymorphism in NaCl. (2013) (42)
DFT research on the dehydroxylation reaction of pyrophyllite 1. First-principle molecular dynamics simulations. (2008) (42)
Charge localization in DNA fibers. (2005) (42)
First principles study of the optical contrast in phase change materials (2010) (41)
ELECTRONIC STRUCTURE OF THE CU, ZN SUPEROXIDE DISMUTASE ACTIVE SITE AND ITS INTERACTIONS WITH THE SUBSTRATE (1995) (41)
First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5 (2011) (40)
Computing Free Energies and Accelerating Rare Events with Metadynamics (2006) (40)
Urea homogeneous nucleation mechanism is solvent dependent. (2015) (40)
Deep learning the slow modes for rare events sampling (2021) (40)
Structural Diversity and Energetics in Anhydrous Lithium Tartrates: Experimental and Computational Studies of Novel Chiral Polymorphs and Their Racemic and Meso Analogues (2011) (40)
Enhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolin (2016) (40)
Anharmonic infrared and Raman spectra in Car-Parrinello molecular dynamics simulations. (2008) (40)
Metadynamics with Discriminants: A Tool for Understanding Chemistry. (2018) (40)
Geometry and electronic structure of porphyrins and porphyrazines (1996) (39)
Well-Tempered Variational Approach to Enhanced Sampling. (2015) (39)
Combining metadynamics simulation and experiments to characterize dendrimers in solution (2013) (39)
Chasing the full free energy landscape of neuroreceptor/ligand unbinding by metadynamics simulations (2019) (39)
Combining metadynamics simulation and experiments to characterize dendrimers in solution (2013) (39)
NMR chemical shifts in periodic systems from first principles (2002) (38)
HCl hydrates as model systems for protonated water. (2008) (38)
Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory. (2007) (38)
Ab initio molecular dynamics of C70. Intramolecular vibrations and zero-point motion effects (1994) (38)
Double proton coupled charge transfer in DNA. (2006) (38)
Using metadynamics to understand the mechanism of calmodulin/target recognition at atomic detail. (2006) (37)
Solvent effects on charge spatial extent in DNA and implications for transfer. (2007) (37)
Factors Influencing Ligand-Binding Properties of Heme Models: A First Principles Study of Picket-Fence and Protoheme Complexes (1999) (37)
Confinement effects and acid strength in zeolites (2020) (36)
Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states (2003) (36)
Nuclear quantum effects in ab initio dynamics: Theory and experiments for lithium imide (2010) (36)
Cesiumauride ammonia (1/1), CsAu.NH(3): a crystalline analogue to alkali metals dissolved in ammonia? (2002) (36)
An efficient and accurate decomposition of the Fermi operator. (2008) (36)
Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation† †Electronic supplementary information (ESI) available: Additional simulation settings, results and snapshots. See DOI: 10.1039/c6sc04978h Click here for additional data file. (2017) (36)
Harmonic and anharmonic dynamics of Fe-CO and Fe-O(2) in heme models. (2000) (36)
Theoretical study of molten KSi (1991) (36)
Insight into the Folding Inhibition of the HIV-1 Protease by a Small Peptide (2007) (35)
Experimental and computational studies of heterofullerenes (1999) (35)
The interaction with gold suppresses fiber-like conformations of the amyloid β (16-22) peptide. (2016) (35)
Au surface reconstructions in the glue model (1987) (35)
SELF-ASSEMBLED PEPTIDE NANOTUBES FROM FIRST PRINCIPLES (1997) (35)
Exponential transformation of molecular orbitals (1994) (35)
Defective pyrite (100) surface: An ab initio study (2007) (35)
Electrical-conductivity calculation in ab initio simulations of metals:Application to liquid sodium (1997) (34)
Static dielectric behavior of charged fluids near freezing (1978) (34)
Optical absorption of dilute solutions of metals in molten salts (1978) (34)
β-Lactone Synthesis from Epoxide and CO: Reaction Mechanism Revisited (2005) (34)
Hydrogen oxidation reaction at the Ni/YSZ anode of solid oxide fuel cells from first principles. (2011) (33)
The unified approach to density functional and molecular dynamics in real space (1987) (33)
Folding a small protein using harmonic linear discriminant analysis. (2018) (33)
Linear scaling electronic structure calculations and accurate statistical mechanics sampling with noisy forces (2005) (33)
Ab initio x-ray scattering of liquid water (2002) (33)
Probing the mechanical properties of hybrid inorganic-organic frameworks: a computational and experimental study. (2010) (32)
Nonperiodic boundary conditions for solvated systems. (2005) (32)
Non–Fermi-Liquid Exponents of the One-Dimensional Hubbard Model (1990) (32)
Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water (2020) (32)
Experimental and computational studies of Si-doped fullerenes (1999) (32)
Nonempirical Calculations of a Hydrated RNA Duplex (1996) (32)
Electron pairing in dilute liquid metal-metal halide solutions (1987) (31)
Unified Approach to Enhanced Sampling (2020) (31)
Variationally Optimized Free-Energy Flooding for Rate Calculation. (2015) (31)
Binding of calcium and carbonate to polyacrylates. (2009) (31)
Probing the mechanism of pH-induced large-scale conformational changes in dengue virus envelope protein using atomistic simulations. (2010) (31)
PROTON-INDUCED PLASTICITY IN HYDROGEN CLUSTERS (1997) (30)
Improving collective variables: The case of crystallization. (2018) (30)
Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations. (2015) (30)
Infrared absorption in amorphous silicon from ab initio molecular dynamics (1997) (30)
Density functional study of small aqueous Be2+ clusters (1995) (30)
The role of the umbrella inversion mode in proton diffusion (2014) (29)
The role of quantum effects and ionic defects in high-density ice (1999) (29)
Momentum distribution, vibrational dynamics and the potential of mean force in ice (2011) (29)
Gaussian Mixture Based Enhanced Sampling For Statics And Dynamics. (2019) (29)
The role of water in host-guest interaction (2020) (28)
Influence of Temperature and Anisotropic Pressure on the Phase Transitions inα-Cristobalite (2008) (28)
Analytic solution of the mean spherical approximation for a multi-component plasma (1979) (28)
Exploring polymorphism: the case of benzene. (2005) (28)
Calculation of phase diagrams in the multithermal-multibaric ensemble. (2019) (28)
Small-angle scattering from molten salts (1979) (27)
Ziegler Natta heterogeneous catalysis by first principles computer experiments (1999) (27)
First Principles Study of the LiNH2/Li2NH Transformation (2010) (27)
Accurate total energies without self-consistency. (2001) (27)
A new constant-pressure ab initio/classical molecular dynamics method: simulation of pressure-induced amorphization in a Si35H36 cluster (2001) (27)
Temperature Dependence of Homogeneous Nucleation in Ice. (2019) (27)
Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution (2018) (27)
The Role and Perspective of ab initio Molecular Dynamics in the Study of Biological Systems (2002) (27)
On the Accuracy of Molecular Simulation-based Predictions of koff Values: A Metadynamics Study. (2020) (27)
Pressure-induced structural transformations in a medium-sized silicon nanocrystal by tight-binding molecular dynamics (2002) (26)
Stochastic linear scaling for metals and nonmetals (2005) (26)
The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study. (2018) (26)
Path integral molecular dynamics for bosons (2019) (26)
Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations (2015) (26)
Car—Parrinello study of Ziegler—Natta heterogeneous catalysis: stability and destabilization problems of the active site models (2002) (26)
Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality. (2020) (26)
Solvent-mediated morphology selection of the active pharmaceutical ingredient isoniazid: Experimental and simulation studies (2019) (26)
Ab initio molecular dynamics study of polyfluoride anions (1997) (25)
Experimental and computational study of isotopic effects within the Zundel ion (2005) (25)
First principles molecular dynamics simulations of pressure-induced structural transformations in silicon clusters (2001) (25)
Combining Metadynamics and Integrated Tempering Sampling. (2018) (25)
Molecular dynamics simulation of reconstructive phase transitions on an anhydrous zeolite (2004) (25)
Ensemble of transition state structures for the cis-trans isomerization of N-methylacetamide. (2009) (24)
Insight into Chemical Reactions from First-Principles Simulations: The Mechanism of the Gas-Phase Reaction of OH Radicals with Ketones (1998) (24)
Stability and structural properties of the SC16 phase of ZnS under high pressure (2000) (24)
Radius-ratio effects in the structure of fluids of charged hard spheres (1976) (23)
A chirality‐based metrics for free‐energy calculations in biomolecular systems (2011) (23)
Counterion Redistribution upon Binding of a Tat-Protein Mimic to HIV-1 TAR RNA. (2012) (23)
Interaction of Alkene Radical Cations with Solvent Molecules As Described with Density Functional Theory (1997) (23)
A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3 (2021) (23)
Exploring the free energy surfaces of clusters using reconnaissance metadynamics. (2011) (23)
Chiral, Racemic, and Meso-Lithium Tartrate Framework Polymorphs: A Detailed Structural Analysis (2013) (23)
Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential. (2019) (22)
Investigating the polymorphism in PR179: a combined crystal structure prediction and metadynamics study. (2008) (22)
Formation of a Reactive Intermediate in Molecular Beam Chemistry of Sodium and Water (2001) (22)
First principles calculations of iron-doped heterofullerenes (2000) (22)
A new molecular-dynamics based approach for molecular crystal structure search. (2005) (22)
Static structure and dynamical correlations in high pressure H2S (1999) (22)
Response Function Basis Sets: Application to Density Functional Calculations (1996) (22)
Energy surfaces and structure of S7O (1989) (22)
Intramolecular weak interactions in the thermodynamic stereoselectivity of copper(II) complexes with carnosine-trehalose conjugates. (2011) (21)
Collective variables for the study of crystallisation (2021) (21)
Coarse graining from variationally enhanced sampling applied to the Ginzburg–Landau model (2017) (21)
Simulating complex systems without adjustable parameters (2000) (21)
The microscopic switching mechanism of a [2]catenane. (2005) (21)
Erratum: Water Molecule Dipole in the Gas and in the Liquid Phase [Phys. Rev. Lett. 82, 3308 (1999)] (1999) (21)
Variational Flooding Study of a SN2 Reaction. (2017) (21)
Carboplatin versus cisplatin: density functional approach to their molecular properties (1995) (21)
Electronic effects in dynamical structure of liquid metals (1974) (21)
Integrating NMR and simulations reveals motions in the UUCG tetraloop (2019) (20)
Erratum: Signature of Tetrahedral Ge in the Raman Spectrum of Amorphous Phase-Change Materials [Phys. Rev. Lett. 104, 085503 (2010)] (2011) (20)
CONDENSED MATTER EFFECTS ON THE STRUCTURE OF CRYSTALLINE GLUCOSE (1997) (20)
Blind search for complex chemical pathways using Harmonic Linear Discriminant Analysis. (2019) (20)
Exploration of NVE classical trajectories as a tool for molecular crystal structure prediction, with tests on ice polymorphs. (2006) (20)
Probing the Unfolded Configurations of a β-Hairpin Using Sketch-Map. (2015) (20)
Microscopic description of acid–base equilibrium (2019) (20)
Influence of Outer-Shell Metal Ligands on the Structural and Electronic Properties of Horse Liver Alcohol Dehydrogenase Zinc Active Site (2003) (19)
Making the Best of a Bad Situation: A Multiscale Approach to Free Energy Calculation. (2019) (19)
Vibrational analysis from linear response theory (2001) (19)
Refining Collective Coordinates and Improving Free Energy Representation in Variational Enhanced Sampling. (2018) (19)
A field-theoretical approach to simulation in the classical canonical and grand canonical ensemble (2002) (19)
Prion protein β2–α2 loop conformational landscape (2017) (19)
Plasmons and excitons in insulators: dielectric treatment (1976) (19)
Ab initio molecular dynamics study of heterogeneous oxidation of graphite by means of gas-phase nitric acid. (2006) (19)
Charge carrier interactions in ionic conductors: A classical molecular-dynamics and Monte Carlo study on AgI (2000) (19)
POLYMORPHIC TRANSITIONS IN ALKALI HALIDES, A MOLECULAR DYNAMICS STUDY (1981) (19)
Electron-electron pair correlation function in solid and molten nearly-free electron metals (1976) (19)
Compton Anisotropy from Wannier Functions in the Case of Ice Ih (2000) (18)
Partial structure factors and atomic dynamics in conformal solutions (1974) (18)
Oxygen binding to iron–porphyrin: A density functional study using both LSD and LSD+GC schemes (1998) (18)
Combustion chemistry via metadynamics: benzyl decomposition revisited. (2015) (18)
Polarized atomic orbitals for linear scaling methods (2002) (18)
Enhanced Sampling of Transition States. (2018) (18)
Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles (2004) (18)
A Cannibalistic Approach to Grand Canonical Crystal Growth. (2018) (18)
Dynamic structure factors and neutron scattering in molten salts (1974) (18)
Characterization of Vanadium Species in Mixed Chloride–Sulfate Solutions: An Ab Initio Metadynamics Study (2016) (18)
Monte Carlo study of the phase diagram of a two dimensional system of hard cyclic hexamers (1984) (18)
Dipolar atoms, spin-paired species and the anomalous behavior of NaNaBr solutions (1989) (18)
Accurate Quantum Chemical Free Energies at Affordable Cost. (2019) (18)
Multithermal-Multibaric Molecular Simulations from a Variational Principle. (2018) (17)
Quantum effects on phase transitions in high-pressure ice (1998) (17)
Superionic conduction in substoichiometric LiAl alloy: an ab initio study. (2009) (17)
1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics. (2014) (17)
Excitations and atomic transport in classical binary isotopic fluids (1974) (17)
Modeling the Hydrogen Storage Materials with Exposed M2+ Coordination Sites (2008) (17)
Density-Functional-Theory-Based Molecular Dynamics Study of 1,3,5-Trioxane and 1,3-Dioxolane Protolysis (1994) (16)
Gas-liquid Transition in Charged Fluids (1979) (16)
Elusive structure of HCl monohydrate. (2007) (16)
Structure and dynamics of protonated methane: CH5+ at finite temperatures (1997) (16)
Structure and Chemical Activity of Point Defects on MgCl2 (001) Surface (2002) (16)
Static and dynamic density functional investigation of hydrated beryllium dications (1996) (16)
The conductivity anomaly in PbF2: a numerical investigation by classical MD and MC simulations (2000) (16)
A First Principles Investigation of the Structure of a Bacteriochlorophyll Crystal (1996) (16)
Ab Initio Molecular Dynamics Study of Heterogeneous Nitric Acid Decomposition Reactions on Graphite Surfaces (2007) (16)
Collective dynamics of charge fluctuations in ionic conductors (1978) (16)
Path Integral Metadynamics. (2015) (16)
Pressure-induced structural and chemical changes of solid HBr (1999) (15)
A novel implicit Newton–Raphson geometry optimization method for density functional theory calculations (2001) (15)
The delta-thermostat: selective normal-modes excitation by colored-noise Langevin dynamics (2010) (15)
Car‐parrinello molecular dynamics investigation of active surfaces and Ti catalytic sites in Ziegler‐Natta heterogeneous catalysis (2001) (15)
Conformational Entropy as Collective Variable for Proteins. (2017) (15)
Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. (2006) (15)
A Hybrid Approach to Fermi Operator Expansion (2008) (15)
Plasmon Bands and Gaps in Metal Crystals (1976) (15)
Seismic site amplification factors in Campi Flegrei, Southern Italy (1993) (15)
The interplay between surface–water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111) (2007) (15)
Ab Initio Molecular Dynamics Study of the Dehydroxylation Reaction in a Smectite Model (2012) (15)
Density Functional Study of 17O NMR Chemical Shift and Nuclear Quadrupole Coupling Tensors in Oxyheme Model Complexes (2000) (15)
Density functional simulations of Sb-rich GeSbTe phase change alloys (2012) (15)
A variational approach to nucleation simulation. (2016) (15)
Chemical potential calculations in dense liquids using metadynamics (2016) (15)
Diffusion and structure of nickel chloride in aqueous solution (1977) (14)
Thermodynamical Description of a Quasi-First-Order Phase Transition from the Well-Tempered Ensemble. (2013) (14)
A perturbative solution to metadynamics ordinary differential equation. (2015) (14)
Infinite-order cumulant expansion for spins (1974) (14)
Localized non-orthogonal orbitals in silicon (2001) (14)
Pressure Effects on Hydrogen Bonding in the Disordered Phase of Solid HBr (1998) (14)
Structure and dynamics of protonated Mg 2 SiO 4 : An ab-initio molecular dynamics study (1997) (14)
Structure and electronic properties of quinizarin chemisorbed on alumina (1996) (14)
Bespoke Bias for Obtaining Free Energy Differences within Variationally Enhanced Sampling. (2016) (14)
Recent numerical results on the two dimensional Hubbard model (1989) (13)
Ab-initio molecular-dynamics of liquid and amorphous semiconductors (1989) (13)
Searching for Entropically Stabilized Phases: The Case of Silver Iodide (2018) (13)
Charge fluctuation spectra at very long wave-length in ionic fluids (1977) (13)
Concentration dependence of partial structure factors in liquid mixtures (1975) (13)
Itinerant Theory of Ferromagnetism and Hund's-Rule Coupling (1971) (13)
Phenomenological theory of first- and second-order metal-insulator transitions at absolute zero (1979) (13)
Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling (2022) (13)
The role of Li+, Na+, and K+ in the ligand binding inside the human acetylcholinesterase gorge (2008) (13)
Naphthalene crystal shape prediction from molecular dynamics simulations (2019) (12)
The impact of methylphenidate and its enantiomers on dopamine synthesis and metabolism in vitro (2017) (12)
Grid-free DFT implementation of local and gradient-corrected XC functionals (1998) (12)
First Principles Investigation of Quinizarin Chemisorbed on .alpha.-Al2O3 (1995) (12)
Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials. (2021) (12)
Solubility Prediction of Organic Molecules with Molecular Dynamics Simulations (2021) (11)
From Enhanced Sampling to Reaction Profiles. (2021) (11)
Mechanism of DNA oxidation (2004) (11)
Wave-function localization in reciprocal space (2002) (11)
Molecular Dynamics Studies of Gold Surfaces (1987) (11)
THEORETICAL STUDY OF LiC6 (1991) (11)
The amorphous analogs of the crystalline monohydrate of HCl: Structures and spectra (2006) (11)
Insights into the Electronic Dynamics in Chemical Reactions (2004) (11)
Enhanced Sampling of Protein Conformational Transitions via Dynamically Optimized Collective Variables. (2019) (11)
Free energy evaluation in the canonical molecular dynamics ensemble (1986) (10)
Solvation states of HCl in mixed ether:acid crystals: a computational study. (2004) (10)
Multiple Routes and Milestones in the Folding of HIV–1 Protease Monomer (2010) (10)
Static disorder and structural correlations in the low-temperature phase of lithium imide (2010) (10)
Prediction of a Supersolid Phase in High-Pressure Deuterium. (2021) (10)
Reconstruction Phase Transition of the Clean W(001) Surface (1988) (10)
Solvation of radical cations in water--reactive or unreactive solvation? (2000) (10)
Controversial Effects of D-Amino Acid Oxidase Activator (DAOA)/G72 on D-Amino Acid Oxidase (DAO) Activity in Human Neuronal, Astrocyte and Kidney Cell Lines: The N-methyl D-aspartate (NMDA) Receptor Hypofunction Point of View (2017) (10)
Anisotropy of Earth ’ s D ” layer and stacking faults in MgSiO 3 post-perovskite (2009) (10)
Chemical order in amorphous covalent alloys: A theoretical study of a-SiC (1993) (10)
A new glance at HCl-monohydrate spectroscopy, using on-the-fly dynamics. (2007) (10)
A QUICKSTEP-based quantum mechanics/molecular mechanics approach for silica. (2006) (10)
Identifying Slow Molecular Motions in Complex Chemical Reactions. (2017) (10)
NUMERICAl STUDY OF THE 2D HUBBARD MODEL AT HALF FILLING (1989) (9)
Ab initio molecular dynamics simulation of molten KSi (1990) (9)
Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution (2021) (9)
Simulation of electrons in molten salts (1989) (9)
Optical modes in binary alloys (1973) (9)
Hot electrons and the approach to metallic behaviour in Kx(KCl)1¡x (1996) (9)
An efficient k.p method for calculation of total energy and electronic density of states (2001) (9)
Analytical solution of a new integral equation for triplet correlations in hard sphere fluids (1981) (9)
Metadynamics of Paths. (2020) (9)
Equilibrium Structures and Dynamical Processes in Microclusters (1987) (9)
Water regulates the residence time of Benzamidine in Trypsin (2022) (9)
Linear Specific Heat of Disordered Solids at Low Temperatures (1977) (9)
Static properties of the 2D Hubbard model on a 4×4 cluster (1989) (8)
Liquid-Liquid Critical Point in Phosphorus. (2021) (8)
de Broglie Swapping Metadynamics for Quantum and Classical Sampling. (2015) (8)
Structural properties of amorphous SiC via Ab-initio molecular dynamics (1991) (8)
Comment on "Dissociation of water under pressure". (2002) (8)
Thermodynamics of Wigner crystallization (1976) (8)
Wavenumber-dependent concentration fluctuations in liquid mixtures (1975) (8)
Modelling photoreactions in proteins by density functional theory (2001) (8)
HYDROGEN IN CRYSTALLINE AND AMORPHOUS SILICON : A FIRST PRINCIPLES MOLECULAR DYNAMICS STUDY (1991) (8)
First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal (1999) (8)
New Lennard-Jones metastable phase. (2008) (8)
Electrical resistivity of liquid rare-earth metals (1977) (8)
Water on Pt(111): the importance of proton disorder (2007) (7)
Polaritonic spectra of ionic conductors (1978) (7)
Water Release from Pyrophyllite during the Dehydroxylation Process Explored by Quantum Mechanical Simulations (2013) (7)
Linear scaling electronic structure Monte Carlo method for metals (2007) (7)
On the accuracy of molecular simulation-based predictions of koff values: a Metadynamics study (2020) (7)
Mass and charge transport in a simple molten salt (1975) (7)
First-Principles Molecular Dynamics Simulations of Disordered Materials (1989) (7)
Molecular Phases in a Lattice-Gas Model (1982) (7)
An anomalous alloy: YxSi1−x (2000) (7)
Communication: Role of explicit water models in the helix folding/unfolding processes. (2016) (7)
Pair correlations near a hard wall: An analytical theory (1983) (7)
Outline of a theory of the two-dimensional hall effect in the quantum limit (1983) (7)
Chemical potential calculations in non-homogeneous liquids. (2018) (7)
Linear scaling for quasi-one-dimensional systems (2006) (7)
Variationally Enhanced Sampling (2020) (6)
Discover, Sample, and Refine: Exploring Chemistry with Enhanced Sampling Techniques. (2022) (6)
Structure factors of liquids containing chemical complexes (1976) (6)
How Collective Phenomena Impact CO2 Reactivity and Speciation in Different Media. (2020) (6)
Protonation state of the equatorial ligands and dynamics of the OH...O units in a cobaloxime biomimetic. (2002) (6)
Charge localisation and hopping in DNA (2007) (6)
Structural and Electronic Properties of La C82. (1993) (6)
Density functional simulations of hexagonal Ge_{2}Sb_{2}Te_{5} at high pressure (2013) (6)
General Protein Data Bank-Based Collective Variables for Protein Folding. (2016) (6)
Kinetics of Aqueous Media Reactions via Ab Initio Enhanced Molecular Dynamics: The Case of Urea Decomposition. (2019) (6)
Influence of temperature and anisotropic pressure on the phase transitions in alpha-cristobalite. (2008) (6)
Cesiumauride Ammonia (1/1), CsAu×NH3: A Crystalline Analogue to Alkali Metals Dissolved in Ammonia? (2002) (6)
A quantitative measure of chirality inside nucleic acid databank. (2011) (6)
Evaluating functions of positive-definite matrices using colored-noise thermostats. (2014) (6)
Car-Parrinello Simulation of Water at Supercritical Conditions (2000) (5)
Pair correlations at an electrified interface (1984) (5)
Intermolecular interactions and the nature of orientational ordering in the solid fullerenes C60 and C70 (1992) (5)
Alkali adsorption on Si(111) surfaces: ab initio molecular dynamics studies (1992) (5)
Dynamical correlations in the one-component plasma (1975) (5)
Atomic structure and bonding in liquid GaAs (1990) (5)
Dimer Metadynamics. (2016) (5)
Rare Event Kinetics from Adaptive Bias Enhanced Sampling. (2022) (5)
Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations. (2020) (5)
Hydrogen Elimination and Solid-State Reaction in Hydrogen-Bonded Systems under Pressure: The Case of HBr (2000) (5)
On the susceptibility sum rule in the electron liquid (1974) (5)
The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study (2019) (5)
A local fingerprint for hydrophobicity and hydrophilicity: From methane to peptides. (2018) (4)
Structure and thermodynamics of two-component classical plasmas in the mean spherical approximation (1980) (4)
AB-Initio Molecular Dynamics Studies of Microclusters (1989) (4)
First-Principles Study of the High-Temperature Phase of Li2NH (2011) (4)
Non-equilibrium dynamics and structure of interfacial ice (2006) (4)
Quantum Symmetry from Enhanced Sampling Methods. (2018) (4)
Ab-initio simulation of phase transformations under pressure (1996) (4)
Augmented Harmonic Linear Discriminant Analysis (2019) (4)
Frequency spectra of transport properties in lonic liquids: contribution of charge fluctuation modes (1976) (4)
1,3,5-tris(4-bromophenyl)-benzene Nucleation: From Dimers to Needle-like Clusters (2017) (4)
Coexistence of Atomic and Molecular Phases in a Two-Dimensional Lattice-Gas Model (1984) (4)
Dipolar atoms and spin paired species in NaNaBr solutions (1990) (4)
Perturbation expansion of the antiferromagnetic ground state (1973) (3)
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug (2020) (3)
Tautomeric equilibrium in condensed phases. (2020) (3)
Temperature-dependent phonons of the c(2×2) reconstructed W(001) surface (1987) (3)
Dynamic Density Fluctuations in Molten Salts: Diagonalized-Relaxation Theory for Liquid RbBr (1978) (3)
Is the haeffner effect in liquid metals related to the electrical resistivity of the isotopic mixture? (1975) (3)
Si(111): (2 × 1) reconstruction and surface phonons from ab-initio molecular dynamics (1991) (3)
Hierarchical Protein Free Energy Landscapes from Variationally Enhanced Sampling. (2016) (3)
Homogeneous nucleation of ice (2019) (3)
Multiple Routes and Milestones in the Folding of HIV-1 Protease Monomer (2010) (3)
Autodissociation of a water molecule in liquid water (2000) (3)
Partial structure factors in molten alkali halide mixtures (1980) (3)
Computing Rates and Understanding Unbinding Mechanisms in Host-Guest Systems. (2021) (2)
Phase diagrams from single molecular dynamics simulations (2019) (2)
Hydrogen in Crystalline and Amorphous Silicon (1989) (2)
Simple Molecular Systems at Very High Pressures: Computer simulation studies (1998) (2)
A method to break all barriers. Interview by Fabio Pulizzi. (2010) (2)
Passerone and Parrinello Reply (2003) (2)
3BrY nucleation: from dimers to needle-like clusters (2018) (2)
Cover Picture: ChemPhysChem 8/2002 (2002) (2)
New methods: general discussion. (2016) (2)
First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System. (2002) (2)
Solubility of Organic Salts in Solvent–Antisolvent Mixtures: A Combined Experimental and Molecular Dynamics Simulations Approach (2022) (2)
First-Principles Molecular Dynamics (1990) (2)
Conjugate gradient heat bath for ill-conditioned actions. (2007) (2)
Ab Initio Molecular Dynamics (1992) (2)
Ab-initio molecular dynamic study of phase-D at mantle conditions (2004) (2)
Photoelectron spectroscopy and hole-electron valence bound state in crystalline xenon (1977) (2)
Electron-iron triplet correlations in liquid metals (1973) (2)
Application to large systems: general discussion. (2016) (2)
Reconstruction of the diamond (1 1 1) surface (1993) (2)
Dispersion corrected density functionals applied to the water naphthalene cluster (2004) (2)
Electron correlations and plasmon dispersion in metals (2008) (1)
Combined Computational and Experimental NMR Study of Calix[4]arene Derivatives (2012) (1)
Enhanced Sampling Aided Design of Molecular Photoswitches. (2022) (1)
The effect of temperature and anisotropic pressure on the phase transitions in $\alpha$-cristobalite (2008) (1)
Hydrogen Elimination and Solid‐State Reaction in Hydrogen‐Bonded Systems under Pressure: The Case of HBr. (2001) (1)
A Novel Technique for the Simulation of Interacting Fermion Systems (1989) (1)
Dynamics of Water Dissociative Adsorption on TiO2 Anatase (101) at Monolayer Coverage and Below (2022) (1)
Structural and Electronic Properties of Pure and Doped Fullerenes (1992) (1)
PHYS 546-Hydration effects on charge spatial extent in DNA and implications for transfer: A theoretical SIC-QM/MM study (2007) (1)
Discover, Sample and Refine: Exploring Chemistry with Enhanced Sampling Techniques (2021) (1)
Molecular Dynamics Simulations,Exact NOE Measurements, and Machine Learning Reveal a Low-populated State of the UUCG RNA Tetraloop (2019) (1)
Protein conformational plasticity: The "off-on" switching movement in CDK5 (2007) (1)
Structural Phase Transformations via First-Principles Simulation (1994) (1)
Concentration dependence of electrical transport coefficients in conformal liquid metal alloys (1974) (1)
Enhanced Sampling of Protein Conformational Transitions via Dynamically Optimized Collective Variables (2018) (1)
Path collective variables without paths (2018) (1)
PRESSURE-INDUCED STRUCTURAL CHANGES OF HBR (1999) (1)
Readive liquids from first principles (2000) (1)
Kinetics of Drug Release from Clay Using Enhanced Sampling Methods (2022) (1)
Ab initio simulation of chemical processes in realistic environments (1999) (1)
Structure and dynamics of protonated methane : CH + 5 at finite temperatures (1)
Deep Learning Collective Variables from Transition Path Ensemble (2023) (1)
Defect-defect interactions in ionic conductors : A classical MD and MC study (1997) (1)
Characterizing metastable states with the help of machine learning (2022) (1)
Correction to "Rethinking Metadynamics: From Bias Potentials to Probability Distributions". (2021) (0)
A Computational Study of the Growth of Hexagonal Ice. (2016) (0)
Supraligand fine tuning of Zn-based enzymes: the case of Horse Liver alcohol dehydrogenase (2001) (0)
PHYS 410-Beta-hairpin folding with parallel-tempering and metadynamics (2007) (0)
Ab-Initio Study of Amorphous and Liquid Carbon (1989) (0)
Ab-Initio Molecular Dynamics Simulation of Alkali-Metal Microclusters (1989) (0)
Large Scale Car-Parrinello Simulation of Fully Hydrated DNA (2003) (0)
Experimental research on the "Geo-tubes" technology (2005) (0)
Molecular Dynamics Simulations of Two-Step Process Enable Room-Temperature Synthesis of α-FAPbI3 (2020) (0)
Chemical potential calculations in dense liquids using metadynamics (2016) (0)
Multimap targeted free energy estimation (2023) (0)
THE FRACTIONAL QUANTIZED TWO-DIMENSIONAL HALL EFFECT (1983) (0)
Polymer coating of a water-resistant microporous carrier (2002) (0)
Probability based enhanced sampling (2019) (0)
Atomistic Simulations of Nucleation of Lead Halide Perovskites (2019) (0)
A functional renormalization group approach for treating interactions in disordered electron systems — ∙ (2013) (0)
Machine learning and molecular dynamics (2019) (0)
Solution structure of the G-triplex truncated-TBA (2014) (0)
Accelerating the Calculation of Protein-Ligand Binding Free Energy and Residence Times using Dynamically Optimized Collective Variables (2018) (0)
Liquid Water from First Principles: Validation of Different Sampling Approaches (2004) (0)
Non–Fermi-Liquid Exponents of the One-Dimensional Hubbard Model (1990) (0)
My Meetings with Walter Kohn (2003) (0)
Outline of a theory of two-dimensional effect in the quantum limit (1982) (0)
qu an tph ] 4 M ay 2 01 8 Quantum symmetry from enhanced sampling methods (2018) (0)
Raman scattering for disordered and anharmonic systems (2000) (0)
Conformational plasticity of kinases: molecular dynamics simulation of the conformational changes in the activation loop and the PSSARLE helix of Cdk5 (2006) (0)
Theoretical Study of Molten KSi. (1992) (0)
Unraveling the Crystallization Kinetics of the Ge$_2$Sb$_2$Te$_5$ Phase Change Compound with a Machine-Learned Interatomic Potential (2023) (0)
Ab-Initio Simulation of Solid State Polymerization of Acetylene Under Pressure (1997) (0)
Entropy as a collective variable (2017) (0)
Novel high-pressure phases: theory and experiment (2005) (0)
A ug 2 00 5 Linear scaling electronic structure calculations and accurate sampling with noisy forces (2022) (0)
RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics (2012) (0)
Molecular Dynamics Simulations of Nucleation of Lead Halide Perovskites (2019) (0)
Ab initio calculation of proton dynamics in topaz-OH (Al2SiO4(OH)2) (2003) (0)
29p-G-12 Proton Induced Plasiticity in Hydrogen Clusters (1997) (0)
‘‘Ab initio’’ liquid water and the conductive state of the excess electron (2008) (0)
Ab initio molecular dynamics study of the E2 and Sn2 reaction between X-+CH3CH2Y (2003) (0)
The role of water in host-guest interaction (2021) (0)
Car-Parrinello Density Functional Calculations of the Bond Rupture Process of Thiolate on Gold in AFM Measurements: Progress and First Results (2001) (0)
MS 35-O 2 Diffuse scattering , spectroscopy and ab initio density functional theory (2016) (0)
Modern developments in multiphysics materials simulations III Time : Friday 10 : 15 – 13 : 00 Location : A 053 SYMS (2008) (0)
Unexpected Dynamics in the UUCG RNA Tetraloop (2019) (0)
First-principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects (2009) (0)
Water resistant inkjet recording sheet (2002) (0)
M ar 2 00 8 Canonical sampling through velocity-rescaling (2021) (0)
First Principles Simulations of Glucose in Aqueous Solution (1997) (0)
Modelling Nucleation and Growth of Lead Halide Perovskites (2018) (0)
O ct 2 01 1 Microscopic origins of the anomalous melting behaviour of high-pressure sodium (2011) (0)
2 8 M ar 2 00 8 Accurate sampling using Langevin dynamics (2021) (0)
Progress in Crystal Structure Prediction for Diastereomeric Salts (2005) (0)
COMP 463-Free-energy landscapes from combined parallel-tempering and metadynamics (2007) (0)
3 1 M ar 2 00 8 Conjugate gradient heatbath for ill-conditioned actions (2021) (0)
Atomic growth simulation on a vicinal Si ( 001 ) surface using ab initio molecular dynamics method (1994) (0)
Nuclear momentum distribution and potential energy surface in hexagonal ice (2011) (0)
A Promising New Photo-Catalyst InVO 4 for Water Molecule Decomposition in the Visible Wavelength Region (2002) (0)
Metadynamics simulation of large scale motion in proteins (2009) (0)
Fernbach award (2009) (0)
Structural Phase Trasformations via Ab-Initio Molecular Dynamics (1993) (0)
Erratum: Density functional simulations of hexagonal Ge 2 Sb 2 Te 5 at high pressure [Phys. Rev. B 87, 094117 (2013)] (2013) (0)
Structuralphase transform ations via (cid:12)rst{principles sim ulation (2022) (0)
Hot electrons and the approach to metallic behaviour in Kx(KCl)1 − x (1996) (0)
Pressure induced phase transformations in silicon clusters (2000) (0)
Momentum distribution, vibrational dynamics and the potential energy surface in ice (2011) (0)
M ay 2 00 0 An anomalous alloy : (2022) (0)
AB-INITIO MOLECULAR DYNAMICS STUDIES OF MICROCLLJSTERS (1989) (0)
Raman spectra of amorphous phase change materials from first principles (2010) (0)
Correction to “First Principles Study of the LiNH2/Li2NH Transformation” (2012) (0)
Properties of Liquid As: A First Principles Calculation (1988) (0)
Erratum: Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations [Phys. Rev. Lett. 119, 015701 (2017)]. (2020) (0)
Congratulations for ten years of science (2015) (0)
Report on the Workshop CATALYSIS FROM FIRST PRINCIPLES (2009) (0)
Deliverable 4-2 Computational treatment of light-induced rotary movements in light-fueled molecular components (2005) (0)
Evolution of the structure of amorphous ice - from LDA through HDA to VHDA (2005) (0)
Ab initio quality study of the graphite-diamond phase coexistence (2010) (0)
Comment on 'error cancellation in the molecular dynamics method for total energy calculations' (1991) (0)
Reconstruction Phase Transition of the Clean W(001) Surface (1988) (0)
Temperature and Segregation Effects in Alkali-Metal Microclusters from ab initio Molecular Dynamics Simulations (1989) (0)
Molecular Dynamics Studies of Gold Surfaces (1987) (0)
First principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects (2009) (0)
Si(111): (2 × 1) reconstruction and surface phonons from ab-initio molecular dynamics (1991) (0)
Ab initio simulations of water and water ions (1994) (0)
Ab initio molecular dynamics simulation of molten KSi (1990) (0)
Coexistence of Monatomic and Diatomic Molecular Fluid Character in Liquid Gallium (1993) (0)
Ab-initio simulation of phase transformations under pressure (1996) (0)
Metadynamics for the description of rare events (2007) (0)
Translocation mechanism of ions in channels and enzymatic gorges (2005) (0)
Mechanism of oxidative damage to DNA (2003) (0)
Numerical Simulation of the Two Dimensional Hubbard Model (1989) (0)
General, PDB-based collective variables for protein folding (2015) (0)
Structure of Sulfur Clusters Using Simulated Annealing: S2 to S13. (1989) (0)
Bridging the momentum distribution and the potential energy surface of protons in hydrogen bonds (2010) (0)
Fragility, dynamical heterogeneity, crystallization kinetics and structural relaxation of the phase change compound GeTe from large scale molecular dynamics simulations (2014) (0)
ERRATA: NUMERICAL STUDY OF THE 2D HUBBARD MODEL AT HALF FILLING (1990) (0)
Thenatureof thehydrated excessproton inwater (1999) (0)
26a-YM-3 First Principles Molecular Dynamics Simulations of Catalysis Reactions for Heterogeneous Ziegler-Natta Systems (1998) (0)
Rethinking Metadynamics (2019) (0)
Phase diagram of silicon using a DFT-based neural network potential (2008) (0)
Non-Native Structure in the Unfolded Ensemble of a Prototypical β-Hairpin (2009) (0)
Predicting urea crystal shapes grown from solution with molecular dynamics simulations (2016) (0)
Ab initio phase diagram and nucleation of gallium (2020) (0)
A modified nudged elastic band algorithm with adaptive spring lengths. (2021) (0)
COMPUTATIONAL INVESTIGATION ON SUBSTRATE UPTAKE AND RELEASE IN A GLUTAMATE TRANSPORTER (2012) (0)
Hydrogen Oxidation Reaction at the Ni/YSZ Interface: An Ab Initio Study (2010) (0)
Atomistic Modeling of Crystal Nucleation and Growth (2014) (0)
Overcoming timescale and finite-size limitations to compute condensation rates at physically relevant conditions (2015) (0)
MATERIALS SCIENCE OF THE CELL (1998) (0)
Supplementary information to A variational approach to nucleation simulation (2016) (0)
Strong Coupling Regime in the Hubbard Model at Low Densities (1991) (0)
PNAS Plus Significance Statements (2015) (0)
Simulation of Electrons in Molten Salts (1989) (0)
Cover Picture: Probing the Mechanical Properties of Hybrid Inorganic–Organic Frameworks: A Computational and Experimental Study (ChemPhysChem 11/2010) (2010) (0)

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