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Michele Parrinello - Publications

Affiliations: 
Chemistry and Applied Biosciences Eidgenössische Technische Hochschule Zürich, Zürich, ZH, Switzerland 
Website:
http://www.rgp.ethz.ch/
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Year Citation  Score
2024 Müllender L, Rizzi A, Parrinello M, Carloni P, Mandelli D. Effective data-driven collective variables for free energy calculations from metadynamics of paths. Pnas Nexus. 3: pgae159. PMID 38665160 DOI: 10.1093/pnasnexus/pgae159  0.63
2023 Rizzi A, Carloni P, Parrinello M. Free energies at QM accuracy from force fields via multimap targeted estimation. Proceedings of the National Academy of Sciences of the United States of America. 120: e2304308120. PMID 37931103 DOI: 10.1073/pnas.2304308120  0.622
2022 Bjelobrk Z, Rajagopalan AK, Mendels D, Karmakar T, Parrinello M, Mazzotti M. Solubility of Organic Salts in Solvent-Antisolvent Mixtures: A Combined Experimental and Molecular Dynamics Simulations Approach. Journal of Chemical Theory and Computation. 18: 4952-4959. PMID 35833664 DOI: 10.1021/acs.jctc.2c00304  0.75
2022 Myung CW, Hirshberg B, Parrinello M. Prediction of a Supersolid Phase in High-Pressure Deuterium. Physical Review Letters. 128: 045301. PMID 35148160 DOI: 10.1103/PhysRevLett.128.045301  0.798
2021 Bonati L, Piccini G, Parrinello M. Deep learning the slow modes for rare events sampling. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34706940 DOI: 10.1073/pnas.2113533118  0.651
2021 Rizzi A, Carloni P, Parrinello M. Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials. The Journal of Physical Chemistry Letters. 9449-9454. PMID 34555284 DOI: 10.1021/acs.jpclett.1c02135  0.609
2021 Yang M, Karmakar T, Parrinello M. Liquid-Liquid Critical Point in Phosphorus. Physical Review Letters. 127: 080603. PMID 34477397 DOI: 10.1103/PhysRevLett.127.080603  0.694
2021 Ansari N, Rizzi V, Carloni P, Parrinello M. Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution. Journal of the American Chemical Society. PMID 34398611 DOI: 10.1021/jacs.1c05301  0.618
2021 Grifoni E, Piccini G, Lercher JA, Glezakou VA, Rousseau R, Parrinello M. Confinement effects and acid strength in zeolites. Nature Communications. 12: 2630. PMID 33976197 DOI: 10.1038/s41467-021-22936-0  0.634
2021 Ahlawat P, Hinderhofer A, Alharbi EA, Lu H, Ummadisingu A, Niu H, Invernizzi M, Zakeeruddin SM, Dar MI, Schreiber F, Hagfeldt A, Grätzel M, Rothlisberger U, Parrinello M. A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI. Science Advances. 7. PMID 33893100 DOI: 10.1126/sciadv.abe3326  0.709
2020 Piaggi PM, Valsson O, Parrinello M. Erratum: Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations [Phys. Rev. Lett. 119, 015701 (2017)]. Physical Review Letters. 125: 159902. PMID 33095644 DOI: 10.1103/PhysRevLett.125.159902  0.712
2020 Grifoni E, Piccini G, Parrinello M. Tautomeric equilibrium in condensed phases. Journal of Chemical Theory and Computation. PMID 32857937 DOI: 10.1021/Acs.Jctc.0C00519  0.71
2020 Mandelli D, Hirshberg B, Parrinello M. Metadynamics of Paths. Physical Review Letters. 125: 026001. PMID 32701329 DOI: 10.1103/Physrevlett.125.026001  0.745
2020 Capelli R, Lyu W, Bolnykh V, Meloni S, Olsen JMH, Rothlisberger U, Parrinello M, Carloni P. On the Accuracy of Molecular Simulation-based Predictions of k Values: A Metadynamics Study. The Journal of Physical Chemistry Letters. PMID 32672983 DOI: 10.1021/Acs.Jpclett.0C00999  0.627
2020 Ansari N, Karmakar T, Parrinello M. Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. PMID 32551636 DOI: 10.1021/Acs.Jctc.0C00450  0.719
2020 Debnath J, Parrinello M. Gaussian Mixture Based Enhanced Sampling For Statics And Dynamics. The Journal of Physical Chemistry Letters. PMID 32510225 DOI: 10.1021/Acs.Jpclett.0C01125  0.328
2020 Niu H, Bonati L, Piaggi PM, Parrinello M. Ab initio phase diagram and nucleation of gallium. Nature Communications. 11: 2654. PMID 32461573 DOI: 10.1038/S41467-020-16372-9  0.782
2020 Bottaro S, Nichols PJ, Vögeli B, Parrinello M, Lindorff-Larsen K. Integrating NMR and simulations reveals motions in the UUCG tetraloop. Nucleic Acids Research. PMID 32427326 DOI: 10.1093/Nar/Gkaa399  0.802
2020 Hirshberg B, Invernizzi M, Parrinello M. Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality. The Journal of Chemical Physics. 152: 171102. PMID 32384858 DOI: 10.1063/5.0008720  0.748
2020 Invernizzi M, Parrinello M. Rethinking Metadynamics: from Bias Potentials to Probability Distributions. The Journal of Physical Chemistry Letters. PMID 32191470 DOI: 10.1021/Acs.Jpclett.0C00497  0.335
2019 Ponte F, Piccini G, Sicilia E, Parrinello M. A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug. Journal of Computational Chemistry. PMID 31691997 DOI: 10.1002/Jcc.26100  0.677
2019 Karmakar T, Piaggi PM, Parrinello M. Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential. Journal of Chemical Theory and Computation. PMID 31657927 DOI: 10.1021/Acs.Jctc.9B00795  0.798
2019 Hirshberg B, Rizzi V, Parrinello M. Path integral molecular dynamics for bosons. Proceedings of the National Academy of Sciences of the United States of America. PMID 31591226 DOI: 10.1073/Pnas.1913365116  0.746
2019 Bonati L, Zhang YY, Parrinello M. Neural networks-based variationally enhanced sampling. Proceedings of the National Academy of Sciences of the United States of America. PMID 31416918 DOI: 10.1073/Pnas.1907975116  0.302
2019 Bonomi M, Bussi G, Camilloni C, Tribello GA, Banáš P, Barducci A, Bernetti M, Bolhuis PG, Bottaro S, Branduardi D, Capelli R, Carloni P, Ceriotti M, Cesari A, Chen H, ... ... Parrinello M, et al. Promoting transparency and reproducibility in enhanced molecular simulations Nature Methods. 16: 670-673. PMID 31363226 DOI: 10.1038/S41592-019-0506-8  0.796
2019 Niu H, Yang YI, Parrinello M. Temperature Dependence of Homogeneous Nucleation in Ice. Physical Review Letters. 122: 245501. PMID 31322390 DOI: 10.1103/Physrevlett.122.245501  0.755
2019 Rizzi V, Mendels D, Sicilia E, Parrinello M. Blind search for complex chemical pathways using Harmonic Linear Discriminant Analysis. Journal of Chemical Theory and Computation. PMID 31314521 DOI: 10.1021/Acs.Jctc.9B00358  0.354
2019 Polino D, Parrinello M. Kinetics of Aqueous Media Reactions via Ab Initio Enhanced Molecular Dynamics: The Case of Urea Decomposition. The Journal of Physical Chemistry. B. PMID 31286763 DOI: 10.1021/Acs.Jpcb.9B05271  0.354
2019 Piaggi PM, Parrinello M. Calculation of phase diagrams in the multithermal-multibaric ensemble. The Journal of Chemical Physics. 150: 244119. PMID 31255056 DOI: 10.1063/1.5102104  0.741
2019 Piccini G, Parrinello M. Accurate Quantum Chemical Free Energies at Affordable Cost. The Journal of Physical Chemistry Letters. 3727-3731. PMID 31244270 DOI: 10.1021/Acs.Jpclett.9B01301  0.699
2019 Capelli R, Carloni P, Parrinello M. Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics. The Journal of Physical Chemistry Letters. 3495-3499. PMID 31188006 DOI: 10.1021/Acs.Jpclett.9B01183  0.608
2019 Pérez-Conesa S, Piaggi PM, Parrinello M. A local fingerprint for hydrophobicity and hydrophilicity: From methane to peptides. The Journal of Chemical Physics. 150: 204103. PMID 31153166 DOI: 10.1063/1.5088418  0.734
2019 Capelli R, Bochicchio A, Piccini G, Casasnovas R, Carloni P, Parrinello M. Chasing the full free energy landscape of neuroreceptor/ligand unbinding by metadynamics simulations. Journal of Chemical Theory and Computation. PMID 30913388 DOI: 10.1021/Acs.Jctc.9B00118  0.773
2019 Zhang YY, Niu H, Piccini G, Mendels D, Parrinello M. Improving collective variables: The case of crystallization. The Journal of Chemical Physics. 150: 094509. PMID 30849916 DOI: 10.1063/1.5081040  0.786
2019 Invernizzi M, Parrinello M. Making the best of a bad situation: a multiscale approach to free energy calculation. Journal of Chemical Theory and Computation. PMID 30822383 DOI: 10.1021/Acs.Jctc.9B00032  0.328
2019 Piaggi PM, Parrinello M. Multithermal-Multibaric Molecular Simulations from a Variational Principle. Physical Review Letters. 122: 050601. PMID 30822009 DOI: 10.1103/Physrevlett.122.050601  0.757
2019 Debnath J, Invernizzi M, Parrinello M. Enhanced sampling of transition states. Journal of Chemical Theory and Computation. PMID 30779567 DOI: 10.1021/Acs.Jctc.8B01283  0.327
2019 Grifoni E, Piccini G, Parrinello M. Microscopic description of acid-base equilibrium. Proceedings of the National Academy of Sciences of the United States of America. PMID 30765522 DOI: 10.1073/Pnas.1819771116  0.69
2019 Rizzi V, Polino D, Sicilia E, Russo N, Parrinello M. The onset of dehydrogenation in solid Ammonia Borane, an ab-initio metadynamics study. Angewandte Chemie (International Ed. in English). PMID 30689299 DOI: 10.1002/Anie.201900134  0.354
2019 Galli G, Martin RM, Car R, Parrinello M. Structural and electronic properties of amorphous carbon. Physical Review Letters. 62: 555-558. PMID 10040265 DOI: 10.1103/Physrevlett.62.555  0.509
2019 Bjelobrk Z, Piaggi PM, Weber T, Karmakar T, Mazzotti M, Parrinello M. Naphthalene crystal shape prediction from molecular dynamics simulations Crystengcomm. 21: 3280-3288. DOI: 10.1039/C9Ce00380K  0.548
2019 Han D, Karmakar T, Bjelobrk Z, Gong J, Parrinello M. Solvent-mediated morphology selection of the active pharmaceutical ingredient isoniazid: Experimental and simulation studies Chemical Engineering Science. 204: 320-328. DOI: 10.1016/J.Ces.2018.10.022  0.315
2018 Bonati L, Parrinello M. Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics. Physical Review Letters. 121: 265701. PMID 30636123 DOI: 10.1103/Physrevlett.121.265701  0.406
2018 Brotzakis ZF, Parrinello M. Enhanced Sampling of Protein Conformational Transitions via Dynamically Optimized Collective Variables. Journal of Chemical Theory and Computation. PMID 30557019 DOI: 10.1021/Acs.Jctc.8B00827  0.346
2018 Brotzakis ZF, Limongelli V, Parrinello M. Accelerating the Calculation of Protein-Ligand Binding Free Energy and Residence Times using Dynamically Optimized Collective Variables. Journal of Chemical Theory and Computation. PMID 30537822 DOI: 10.1021/Acs.Jctc.8B00934  0.313
2018 Mendels D, Piccini G, Brotzakis ZF, Yang YI, Parrinello M. Folding a small protein using harmonic linear discriminant analysis. The Journal of Chemical Physics. 149: 194113. PMID 30466286 DOI: 10.1063/1.5053566  0.685
2018 Yang YI, Niu H, Parrinello M. Combining Metadynamics and Integrated Tempering Sampling. The Journal of Physical Chemistry Letters. 6426-6430. PMID 30354148 DOI: 10.1021/Acs.Jpclett.8B03005  0.762
2018 Piaggi PM, Parrinello M. Predicting polymorphism in molecular crystals using orientational entropy. Proceedings of the National Academy of Sciences of the United States of America. PMID 30237287 DOI: 10.1073/Pnas.1811056115  0.742
2018 Piccini G, Mendels D, Parrinello M. Metadynamics with Discriminants: a Tool for Understanding Chemistry. Journal of Chemical Theory and Computation. PMID 30222350 DOI: 10.1021/Acs.Jctc.8B00634  0.667
2018 Wang Y, Valsson O, Tiwary P, Parrinello M, Lindorff-Larsen K. Frequency adaptive metadynamics for the calculation of rare-event kinetics. The Journal of Chemical Physics. 149: 072309. PMID 30134721 DOI: 10.1063/1.5024679  0.756
2018 Perego C, Valsson O, Parrinello M. Chemical potential calculations in non-homogeneous liquids. The Journal of Chemical Physics. 149: 072305. PMID 30134712 DOI: 10.1063/1.5024631  0.331
2018 Niu H, Piaggi PM, Invernizzi M, Parrinello M. Molecular dynamics simulations of liquid silica crystallization. Proceedings of the National Academy of Sciences of the United States of America. PMID 29735667 DOI: 10.1073/Pnas.1803919115  0.8
2018 Mendels D, Piccini G, Parrinello M. Collective Variables from Local Fluctuations. The Journal of Physical Chemistry Letters. 2776-2781. PMID 29733652 DOI: 10.1021/Acs.Jpclett.8B00733  0.681
2018 Yang YI, Parrinello M. Refining Collective Coordinates and Improving Free Energy Representation in Variational Enhanced Sampling. Journal of Chemical Theory and Computation. PMID 29715017 DOI: 10.1021/Acs.Jctc.8B00231  0.506
2018 Karmakar T, Piaggi PM, Perego C, Parrinello M. A Cannibalistic Approach to Grand Canonical Crystal Growth. Journal of Chemical Theory and Computation. PMID 29589924 DOI: 10.1021/Acs.Jctc.8B00191  0.782
2018 Mendels D, McCarty JJ, Piaggi PM, Parrinello M. Searching for Entropically Stabilized Phases: The Case of Silver Iodide Journal of Physical Chemistry C. 122: 1786-1790. DOI: 10.1021/Acs.Jpcc.7B11002  0.708
2017 McCarty J, Parrinello M. A variational conformational dynamics approach to the selection of collective variables in metadynamics. The Journal of Chemical Physics. 147: 204109. PMID 29195289 DOI: 10.1063/1.4998598  0.709
2017 Ozcan A, Perego C, Salvalaglio M, Parrinello M, Yazaydin O. Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation. Chemical Science. 8: 3858-3865. PMID 28966778 DOI: 10.1039/C6Sc04978H  0.644
2017 Piaggi PM, Parrinello M. Entropy based fingerprint for local crystalline order. The Journal of Chemical Physics. 147: 114112. PMID 28938808 DOI: 10.1063/1.4998408  0.729
2017 Palazzesi F, Valsson O, Parrinello M. Conformational Entropy as Collective Variable for Proteins. The Journal of Physical Chemistry Letters. PMID 28906117 DOI: 10.1021/Acs.Jpclett.7B01770  0.32
2017 Piccini G, Polino D, Parrinello M. Identifying Slow Molecular Motions in Complex Chemical Reactions. The Journal of Physical Chemistry Letters. 4197-4200. PMID 28829135 DOI: 10.1021/Acs.Jpclett.7B01889  0.675
2017 Piaggi PM, Valsson O, Parrinello M. Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations. Physical Review Letters. 119: 015701. PMID 28731736 DOI: 10.1103/Physrevlett.119.015701  0.746
2017 Invernizzi M, Valsson O, Parrinello M. Coarse graining from variationally enhanced sampling applied to the Ginzburg-Landau model. Proceedings of the National Academy of Sciences of the United States of America. PMID 28292890 DOI: 10.1073/Pnas.1618455114  0.305
2017 Casasnovas R, Limongelli V, Tiwary P, Carloni P, Parrinello M. Unbinding kinetics of a p38 MAP kinase type II inhibitor from metadynamics simulations. Journal of the American Chemical Society. PMID 28290199 DOI: 10.1021/Jacs.6B12950  0.727
2017 Tribello GA, Giberti F, Sosso GC, Salvalaglio M, Parrinello M. Analyzing and Driving Cluster Formation in Atomistic Simulations. Journal of Chemical Theory and Computation. PMID 28121147 DOI: 10.1021/Acs.Jctc.6B01073  0.663
2017 Piccini G, McCarty J, Valsson O, Parrinello M. Variational Flooding Study of a SN2 Reaction. The Journal of Physical Chemistry Letters. PMID 28071915 DOI: 10.1021/Acs.Jpclett.6B02852  0.793
2017 Giberti F, Salvalaglio M, Mazzotti M, Parrinello M. 1,3,5-tris(4-bromophenyl)-benzene Nucleation: From Dimers to Needle-like Clusters Crystal Growth & Design. 17: 4137-4143. DOI: 10.1021/Acs.Cgd.7B00410  0.699
2016 Salvalaglio M, Tiwary P, Maggioni GM, Mazzotti M, Parrinello M. Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations. The Journal of Chemical Physics. 145: 211925. PMID 28799374 DOI: 10.1063/1.4966265  0.789
2016 Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Dellago C, Ellis J, Ensing B, Glowacki DR, Hammes-Schiffer S, Kästner J, Lelièvre T, Makri N, Manolopoulos D, Menzl G, Miller TF, ... ... Parrinello M, et al. New methods: general discussion. Faraday Discussions. PMID 27929586 DOI: 10.1039/C6Fd90075E  0.712
2016 Althorpe S, Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Brandão J, Ellis J, Fang W, Glowacki DR, Hammes-Schiffer S, Hele TJ, Jónsson H, Lelièvre T, Makri N, Manolopoulos D, ... ... Parrinello M, et al. Application to large systems: general discussion. Faraday Discussions. PMID 27929584 DOI: 10.1039/C6Fd90076C  0.761
2016 Shaffer P, Valsson O, Parrinello M. Hierarchical Protein Free Energy Landscapes from Variationally Enhanced Sampling. Journal of Chemical Theory and Computation. PMID 27813415 DOI: 10.1021/Acs.Jctc.6B00786  0.319
2016 Palazzesi F, Salvalaglio M, Barducci A, Parrinello M. Communication: Role of explicit water models in the helix folding/unfolding processes. The Journal of Chemical Physics. 145: 121101. PMID 27782670 DOI: 10.1063/1.4963340  0.644
2016 Piaggi PM, Valsson O, Parrinello M. A variational approach to nucleation simulation. Faraday Discussions. PMID 27752683 DOI: 10.1039/C6Fd00127K  0.771
2016 McCarty J, Valsson O, Parrinello M. Bespoke Bias for Obtaining Free Energy Differences within Variationally Enhanced Sampling. Journal of Chemical Theory and Computation. PMID 27057791 DOI: 10.1021/Acs.Jctc.6B00125  0.72
2016 Valsson O, Tiwary P, Parrinello M. Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint. Annual Review of Physical Chemistry. PMID 26980304 DOI: 10.1146/Annurev-Physchem-040215-112229  0.6
2016 Shaffer P, Valsson O, Parrinello M. Enhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolin. Proceedings of the National Academy of Sciences of the United States of America. PMID 26787868 DOI: 10.1073/Pnas.1519712113  0.329
2016 Perego C, Giberti F, Parrinello M. Chemical potential calculations in dense liquids using metadynamics European Physical Journal-Special Topics. 225: 1621-1628. DOI: 10.1140/Epjst/E2016-60094-X  0.334
2016 Bjelobrk Z, Salvalaglio M, Parrinello M, Mazzotti M. Predicting urea crystal shapes grown from solution with molecular dynamics simulations Acta Crystallographica Section A. 72. DOI: 10.1107/S2053273316098090  0.717
2015 Tiwary P, Dama JF, Parrinello M. A perturbative solution to metadynamics ordinary differential equation. The Journal of Chemical Physics. 143: 234112. PMID 26696051 DOI: 10.1063/1.4937945  0.565
2015 Ardevol A, Palazzesi F, Tribello GA, Parrinello M. General, PDB-based collective variables for protein folding. Journal of Chemical Theory and Computation. PMID 26632859 DOI: 10.1021/Acs.Jctc.5B00714  0.309
2015 Ardevol A, Tribello GA, Ceriotti M, Parrinello M. Probing the Unfolded Configurations of a β-Hairpin Using Sketch-Map. Journal of Chemical Theory and Computation. 11: 1086-1093. PMID 26579758 DOI: 10.1021/Ct500950Z  0.572
2015 Quhe R, Nava M, Tiwary P, Parrinello M. Path Integral Metadynamics. Journal of Chemical Theory and Computation. 11: 1383-8. PMID 26574350 DOI: 10.1021/Ct501002A  0.612
2015 Nava M, Quhe R, Palazzesi F, Tiwary P, Parrinello M. de Broglie Swapping Metadynamics for Quantum and Classical Sampling. Journal of Chemical Theory and Computation. 11: 5114-9. PMID 26574309 DOI: 10.1021/Acs.Jctc.5B00818  0.569
2015 McCarty J, Valsson O, Tiwary P, Parrinello M. Variationally Optimized Free-Energy Flooding for Rate Calculation. Physical Review Letters. 115: 070601. PMID 26317704 DOI: 10.1103/Physrevlett.115.070601  0.797
2015 Perego C, Salvalaglio M, Parrinello M. Molecular dynamics simulations of solutions at constant chemical potential. The Journal of Chemical Physics. 142: 144113. PMID 25877568 DOI: 10.1063/1.4917200  0.685
2015 Giberti F, Salvalaglio M, Parrinello M. Metadynamics studies of crystal nucleation. Iucrj. 2: 256-66. PMID 25866662 DOI: 10.1107/S2052252514027626  0.654
2015 Salvalaglio M, Mazzotti M, Parrinello M. Urea homogeneous nucleation mechanism is solvent dependent. Faraday Discussions. 179: 291-307. PMID 25865566 DOI: 10.1039/C4Fd00235K  0.72
2015 Tiwary P, Limongelli V, Salvalaglio M, Parrinello M. Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps. Proceedings of the National Academy of Sciences of the United States of America. 112: E386-91. PMID 25605901 DOI: 10.1073/Pnas.1424461112  0.72
2015 Polino D, Parrinello M. Combustion chemistry via metadynamics: benzyl decomposition revisited. The Journal of Physical Chemistry. A. 119: 978-89. PMID 25587630 DOI: 10.1021/Jp5118807  0.349
2015 Salvalaglio M, Perego C, Giberti F, Mazzotti M, Parrinello M. Molecular-dynamics simulations of urea nucleation from aqueous solution. Proceedings of the National Academy of Sciences of the United States of America. 112: E6-14. PMID 25492932 DOI: 10.1073/Pnas.1421192111  0.734
2015 Tiwary P, Parrinello M. A time-independent free energy estimator for metadynamics. The Journal of Physical Chemistry. B. 119: 736-42. PMID 25046020 DOI: 10.1021/Jp504920S  0.605
2015 McCarty J, Valsson O, Tiwary P, Parrinello M. Variationally Optimized Free-Energy Flooding for Rate Calculation Physical Review Letters. 115. DOI: 10.1103/PhysRevLett.115.070601  0.743
2015 Tiwary P, Limongelli V, Salvalaglio M, Parrinello M. Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps Proceedings of the National Academy of Sciences of the United States of America. 112: E386-E391. DOI: 10.1073/pnas.1424461112  0.675
2015 Salvalaglio M, Perego C, Giberti F, Mazzotti M, Parrinello M. Molecular-dynamics simulations of urea nucleation from aqueous solution Proceedings of the National Academy of Sciences of the United States of America. 112: E6-E14. DOI: 10.1073/pnas.1421192111  0.697
2015 Perego C, Salvalaglio M, Parrinello M. Molecular dynamics simulations of solutions at constant chemical potential Journal of Chemical Physics. 142. DOI: 10.1063/1.4917200  0.634
2015 Salvalaglio M, Mazzotti M, Parrinello M. Urea homogeneous nucleation mechanism is solvent dependent Faraday Discussions. 179: 291-307. DOI: 10.1039/c4fd00235k  0.673
2015 Tiwary P, Parrinello M. A time-independent free energy estimator for metadynamics Journal of Physical Chemistry B. 119: 736-742. DOI: 10.1021/jp504920s  0.506
2015 Quhe R, Nava M, Tiwary P, Parrinello M. Path integral metadynamics Journal of Chemical Theory and Computation. 11: 1383-1388. DOI: 10.1021/ct501002a  0.472
2015 Ardevol A, Tribello GA, Ceriotti M, Parrinello M. Probing the unfolded configurations of a β-hairpin using sketch-map Journal of Chemical Theory and Computation. 11: 1086-1093. DOI: 10.1021/ct500950z  0.402
2015 Sosso GC, Salvalaglio M, Behler J, Bernasconi M, Parrinello M. Heterogeneous crystallization of the phase change material GeTe via atomistic simulations Journal of Physical Chemistry C. 119: 6428-6434. DOI: 10.1021/Acs.Jpcc.5B00296  0.788
2015 Giberti F, Salvalaglio M, Mazzotti M, Parrinello M. Insight into the nucleation of urea crystals from the melt Chemical Engineering Science. 121: 51-59. DOI: 10.1016/J.Ces.2014.08.032  0.734
2014 Dama JF, Rotskoff G, Parrinello M, Voth GA. Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier Estimation. Journal of Chemical Theory and Computation. 10: 3626-33. PMID 26588507 DOI: 10.1021/Ct500441Q  0.329
2014 Salvalaglio M, Tiwary P, Parrinello M. Assessing the Reliability of the Dynamics Reconstructed from Metadynamics. Journal of Chemical Theory and Computation. 10: 1420-5. PMID 26580360 DOI: 10.1021/Ct500040R  0.764
2014 Nava M, Ceriotti M, Dryzun C, Parrinello M. Evaluating functions of positive-definite matrices using colored-noise thermostats. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 89: 023302. PMID 25353600 DOI: 10.1103/Physreve.89.023302  0.777
2014 Giberti F, Hassanali AA, Ceriotti M, Parrinello M. The role of quantum effects on structural and electronic fluctuations in neat and charged water. The Journal of Physical Chemistry. B. 118: 13226-35. PMID 25286281 DOI: 10.1021/Jp507752E  0.667
2014 Valsson O, Parrinello M. Variational approach to enhanced sampling and free energy calculations. Physical Review Letters. 113: 090601. PMID 25215968 DOI: 10.1103/Physrevlett.113.090601  0.365
2014 Dama JF, Parrinello M, Voth GA. Well-tempered metadynamics converges asymptotically. Physical Review Letters. 112: 240602. PMID 24996077 DOI: 10.1103/Physrevlett.112.240602  0.31
2014 Ding Y, Hassanali AA, Parrinello M. Anomalous water diffusion in salt solutions. Proceedings of the National Academy of Sciences of the United States of America. 111: 3310-5. PMID 24522111 DOI: 10.1073/Pnas.1400675111  0.581
2014 Hassanali AA, Cuny J, Verdolino V, Parrinello M. Aqueous solutions: state of the art in ab initio molecular dynamics. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 372: 20120482. PMID 24516179 DOI: 10.1098/Rsta.2012.0482  0.603
2014 Salvalaglio M, Giberti F, Parrinello M. 1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics. Acta Crystallographica. Section C, Structural Chemistry. 70: 132-6. PMID 24508958 DOI: 10.1107/S2053229613026946  0.652
2014 Salvalaglio M, Giberti F, Parrinello M. 1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from meta-dynamics Acta Crystallographica Section C: Structural Chemistry. 70: 132-136. DOI: 10.1107/S2053229613026946  0.58
2014 Nava M, Ceriotti M, Dryzun C, Parrinello M. Evaluating functions of positive-definite matrices using colored-noise thermostats Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 89. DOI: 10.1103/PhysRevE.89.023302  0.398
2014 Hassanali AA, Cuny J, Verdolino V, Parrinello M. Aqueous solutions: State of the art in ab initio molecular dynamics Philosophical Transactions of the Royal Society a: Mathematical, Physical and Engineering Sciences. 372. DOI: 10.1098/rsta.2012.0482  0.5
2014 Giberti F, Hassanali AA, Ceriotti M, Parrinello M. The role of quantum effects on structural and electronic fluctuations in neat and charged water Journal of Physical Chemistry B. 118: 13226-13235. DOI: 10.1021/jp507752e  0.606
2014 Salvalaglio M, Tiwary P, Parrinello M. Assessing the reliability of the dynamics reconstructed from metadynamics Journal of Chemical Theory and Computation. 10: 1420-1425. DOI: 10.1021/ct500040r  0.694
2014 Hassanali AA, Giberti F, Sosso GC, Parrinello M. The role of the umbrella inversion mode in proton diffusion Chemical Physics Letters. 599: 133-138. DOI: 10.1016/J.Cplett.2014.03.034  0.54
2013 Valsson O, Parrinello M. Thermodynamical Description of a Quasi-First-Order Phase Transition from the Well-Tempered Ensemble. Journal of Chemical Theory and Computation. 9: 5267-76. PMID 26592265 DOI: 10.1021/Ct400859F  0.328
2013 Ceriotti M, Tribello GA, Parrinello M. Demonstrating the Transferability and the Descriptive Power of Sketch-Map. Journal of Chemical Theory and Computation. 9: 1521-32. PMID 26587614 DOI: 10.1021/Ct3010563  0.537
2013 Giberti F, Tribello GA, Parrinello M. Transient Polymorphism in NaCl. Journal of Chemical Theory and Computation. 9: 2526-30. PMID 26583849 DOI: 10.1021/Ct4002027  0.302
2013 Tiwary P, Parrinello M. From metadynamics to dynamics. Physical Review Letters. 111: 230602. PMID 24476246 DOI: 10.1103/Physrevlett.111.230602  0.62
2013 Barducci A, Bonomi M, Prakash MK, Parrinello M. Free-energy landscape of protein oligomerization from atomistic simulations Proceedings of the National Academy of Sciences of the United States of America. 110: E4708-E4713. PMID 24248370 DOI: 10.1073/Pnas.1320077110  0.336
2013 Salvalaglio M, Vetter T, Mazzotti M, Parrinello M. Controlling and predicting crystal shapes: the case of urea. Angewandte Chemie (International Ed. in English). 52: 13369-72. PMID 24166825 DOI: 10.1002/Anie.201304562  0.693
2013 Ceriotti M, Cuny J, Parrinello M, Manolopoulos DE. Nuclear quantum effects and hydrogen bond fluctuations in water. Proceedings of the National Academy of Sciences of the United States of America. 110: 15591-6. PMID 24014589 DOI: 10.1073/Pnas.1308560110  0.562
2013 Palazzesi F, Barducci A, Tollinger M, Parrinello M. The allosteric communication pathways in KIX domain of CBP Proceedings of the National Academy of Sciences of the United States of America. 110: 14237-14242. PMID 23940332 DOI: 10.1073/Pnas.1313548110  0.348
2013 Hassanali A, Giberti F, Cuny J, Kühne TD, Parrinello M. Proton transfer through the water gossamer Proceedings of the National Academy of Sciences of the United States of America. 110: 13723-13728. PMID 23868853 DOI: 10.1073/Pnas.1306642110  0.649
2013 Tiwary P, Parrinello M. From metadynamics to dynamics Physical Review Letters. 111. DOI: 10.1103/PhysRevLett.111.230602  0.534
2013 Pavan GM, Barducci A, Albertazzi L, Parrinello M. Combining metadynamics simulation and experiments to characterize dendrimers in solution Soft Matter. 9: 2593-2597. DOI: 10.1039/C3Sm27706B  0.346
2013 Molina-Montes E, Donadio D, Hernández-Laguna A, Parrinello M, Sainz-Díaz CI. Water release from pyrophyllite during the dehydroxylation process explored by quantum mechanical simulations Journal of Physical Chemistry C. 117: 7526-7532. DOI: 10.1021/Jp310739Y  0.605
2013 Ceriotti M, Tribello GA, Parrinello M. Demonstrating the transferability and the descriptive power of sketch-map Journal of Chemical Theory and Computation. 9: 1521-1532. DOI: 10.1021/ct3010563  0.401
2013 Yeung HHM, Kosa M, Parrinello M, Cheetham AK. Chiral, racemic, and meso-lithium tartrate framework polymorphs: A detailed structural analysis Crystal Growth and Design. 13: 3705-3715. DOI: 10.1021/Cg400741B  0.307
2012 Do TN, Ippoliti E, Carloni P, Varani G, Parrinello M. Counterion Redistribution upon Binding of a Tat-Protein Mimic to HIV-1 TAR RNA. Journal of Chemical Theory and Computation. 8: 688-94. PMID 26596616 DOI: 10.1021/Ct2005769  0.604
2012 Branduardi D, Bussi G, Parrinello M. Metadynamics with Adaptive Gaussians. Journal of Chemical Theory and Computation. 8: 2247-54. PMID 26588957 DOI: 10.1021/Ct3002464  0.722
2012 Salvalaglio M, Vetter T, Giberti F, Mazzotti M, Parrinello M. Uncovering molecular details of urea crystal growth in the presence of additives. Journal of the American Chemical Society. 134: 17221-33. PMID 22992035 DOI: 10.1021/Ja307408X  0.703
2012 Gabardi S, Caravati S, Bernasconi M, Parrinello M. Density functional simulations of Sb-rich GeSbTe phase change alloys Journal of Physics Condensed Matter. 24. PMID 22945279 DOI: 10.1088/0953-8984/24/38/385803  0.31
2012 Eshet H, Khaliullin RZ, Kühne TD, Behler J, Parrinello M. Microscopic origins of the anomalous melting behavior of sodium under high pressure. Physical Review Letters. 108: 115701. PMID 22540486 DOI: 10.1103/Physrevlett.108.115701  0.781
2012 Hassanali AA, Cuny J, Ceriotti M, Pickard CJ, Parrinello M. The fuzzy quantum proton in the hydrogen chloride hydrates Journal of the American Chemical Society. 134: 8557-8569. PMID 22500856 DOI: 10.1021/Ja3014727  0.673
2012 Söderhjelm P, Tribello GA, Parrinello M. Locating binding poses in protein-ligand systems using reconnaissance metadynamics Proceedings of the National Academy of Sciences of the United States of America. 109: 5170-5175. PMID 22440749 DOI: 10.1073/Pnas.1201940109  0.707
2012 Tribello GA, Ceriotti M, Parrinello M. Using sketch-map coordinates to analyze and bias molecular dynamics simulations Proceedings of the National Academy of Sciences of the United States of America. 109: 5196-5201. PMID 22427357 DOI: 10.1073/Pnas.1201152109  0.562
2012 Eshet H, Khaliullin RZ, Kühne TD, Behler J, Parrinello M. Microscopic origins of the anomalous melting behavior of sodium under high pressure Physical Review Letters. 108. DOI: 10.1103/PhysRevLett.108.115701  0.764
2012 Muñoz-Santiburcio D, Kosa M, Hernández-Laguna A, Sainz-Díaz CI, Parrinello M. Ab initio molecular dynamics study of the dehydroxylation reaction in a smectite model Journal of Physical Chemistry C. 116: 12203-12211. DOI: 10.1021/Jp301366R  0.329
2012 Branduardi D, Bussi G, Parrinello M. Metadynamics with adaptive gaussians Journal of Chemical Theory and Computation. 8: 2247-2254. DOI: 10.1021/ct3002464  0.657
2012 Do TN, Ippoliti E, Carloni P, Varani G, Parrinello M. Counterion redistribution upon binding of a tat-protein mimic to HIV-1 TAR RNA Journal of Chemical Theory and Computation. 8: 688-694. DOI: 10.1021/ct2005769  0.521
2011 Prakash MK, Barducci A, Parrinello M. Replica Temperatures for Uniform Exchange and Efficient Roundtrip Times in Explicit Solvent Parallel Tempering Simulations. Journal of Chemical Theory and Computation. 7: 2025-2027. PMID 26606473 DOI: 10.1021/Ct200208H  0.306
2011 Hassanali A, Prakash MK, Eshet H, Parrinello M. On the recombination of hydronium and hydroxide ions in water Proceedings of the National Academy of Sciences of the United States of America. 108: 20410-20415. PMID 22143756 DOI: 10.1073/Pnas.1112486108  0.546
2011 Tribello GA, Cuny J, Eshet H, Parrinello M. Exploring the free energy surfaces of clusters using reconnaissance metadynamics. The Journal of Chemical Physics. 135: 114109. PMID 21950852 DOI: 10.1063/1.3628676  0.336
2011 Berteotti A, Barducci A, Parrinello M. Effect of urea on the β-hairpin conformational ensemble and protein denaturation mechanism Journal of the American Chemical Society. 133: 17200-17206. PMID 21854002 DOI: 10.1021/Ja202849A  0.314
2011 Khaliullin RZ, Eshet H, Kühne TD, Behler J, Parrinello M. Nucleation mechanism for the direct graphite-to-diamond phase transition. Nature Materials. 10: 693-7. PMID 21785417 DOI: 10.1038/Nmat3078  0.797
2011 Ceriotti M, Tribello GA, Parrinello M. From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map. Proceedings of the National Academy of Sciences of the United States of America. 108: 13023-8. PMID 21730167 DOI: 10.1073/Pnas.1108486108  0.534
2011 Caravati S, Colleoni D, Mazzarello R, Kühne TD, Krack M, Bernasconi M, Parrinello M. First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 265801. PMID 21673401 DOI: 10.1088/0953-8984/23/26/265801  0.552
2011 Pietropaolo A, Branduardi D, Bonomi M, Parrinello M. A chirality-based metrics for free-energy calculations in biomolecular systems Journal of Computational Chemistry. 32: 2627-2637. PMID 21656787 DOI: 10.1002/Jcc.21842  0.314
2011 Ceriotti M, Manolopoulos DE, Parrinello M. Accelerating the convergence of path integral dynamics with a generalized Langevin equation. The Journal of Chemical Physics. 134: 084104. PMID 21361524 DOI: 10.1063/1.3556661  0.603
2011 Lin L, Morrone JA, Car R, Parrinello M. Momentum distribution, vibrational dynamics, and the potential of mean force in ice Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.220302  0.52
2011 Miceli G, Ceriotti M, Bernasconi M, Parrinello M. Static disorder and structural correlations in the low-temperature phase of lithium imide Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.054119  0.584
2011 Caravati S, Colleoni D, Mazzarello R, Kühne TD, Krack M, Bernasconi M, Parrinello M. First-principles study of nitrogen doping in cubic and amorphous Ge 2Sb2Te5 Journal of Physics Condensed Matter. 23. DOI: 10.1088/0953-8984/23/26/265801  0.432
2011 Ceriotti M, Tribello GA, Parrinello M. Simplifying the representation of complex free-energy landscapes using sketch-map Proceedings of the National Academy of Sciences of the United States of America. 108: 13023-13028. DOI: 10.1073/pnas.1108486108  0.443
2011 Khaliullin RZ, Eshet H, Kühne TD, Behler J, Parrinello M. Nucleation mechanism for the direct graphite-to-diamond phase transition Nature Materials. 10: 693-697. DOI: 10.1038/nmat3078  0.778
2011 Miceli G, Ceriotti M, Angioletti-Uberti S, Bernasconi M, Parrinello M. First-principles study of the high-temperature phase of Li2NH Journal of Physical Chemistry C. 115: 7076-7080. DOI: 10.1021/Jp200076P  0.546
2010 Bonomi M, Barducci A, Gervasio FL, Parrinello M. Multiple routes and milestones in the folding of HIV-1 protease monomer. Plos One. 5: e13208. PMID 20967249 DOI: 10.1016/J.Bpj.2009.12.1063  0.331
2010 Ceriotti M, Parrinello M, Markland TE, Manolopoulos DE. Efficient stochastic thermostatting of path integral molecular dynamics. The Journal of Chemical Physics. 133: 124104. PMID 20886921 DOI: 10.1063/1.3489925  0.568
2010 Tribello GA, Ceriotti M, Parrinello M. A self-learning algorithm for biased molecular dynamics Proceedings of the National Academy of Sciences of the United States of America. 107: 17509-17514. PMID 20876135 DOI: 10.1073/Pnas.1011511107  0.548
2010 Lin L, Morrone JA, Car R, Parrinello M. Displaced path integral formulation for the momentum distribution of quantum particles. Physical Review Letters. 105: 110602. PMID 20867559 DOI: 10.1103/Physrevlett.105.110602  0.517
2010 Bonomi M, Parrinello M. Enhanced sampling in the well-tempered ensemble. Physical Review Letters. 104: 190601. PMID 20866953 DOI: 10.1103/Physrevlett.104.190601  0.322
2010 Kosa M, Tan JC, Merrill CA, Krack M, Cheetham AK, Parrinello M. Probing the mechanical properties of hybrid inorganic-organic frameworks: a computational and experimental study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 2332-6. PMID 20607713 DOI: 10.1002/Cphc.201000362  0.33
2010 Barducci A, Bonomi M, Parrinello M. Linking well-tempered metadynamics simulations with experiments. Biophysical Journal. 98: L44-6. PMID 20441734 DOI: 10.1016/J.Bpj.2010.01.033  0.366
2010 Mazzarello R, Caravati S, Angioletti-Uberti S, Bernasconi M, Parrinello M. Signature of tetrahedral Ge in the Raman spectrum of amorphous phase-change materials. Physical Review Letters. 104: 085503. PMID 20366945 DOI: 10.1103/Physrevlett.104.085503  0.322
2010 Leone V, Marinelli F, Carloni P, Parrinello M. Targeting biomolecular flexibility with metadynamics. Current Opinion in Structural Biology. 20: 148-54. PMID 20171876 DOI: 10.1016/J.Sbi.2010.01.011  0.628
2010 Ceriotti M, Miceli G, Pietropaolo A, Colognesi D, Nale A, Catti M, Bernasconi M, Parrinello M. Nuclear quantum effects in ab initio dynamics: Theory and experiments for lithium imide Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.174306  0.554
2010 Eshet H, Khaliullin RZ, Kühne TD, Behler J, Parrinello M. Ab initio quality neural-network potential for sodium Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.184107  0.801
2010 Khaliullin RZ, Eshet H, Kühne TD, Behler J, Parrinello M. Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.100103  0.803
2010 Caravati S, Bernasconi M, Parrinello M. First-principles study of liquid and amorphous Sb2 Te3 Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.014201  0.335
2010 Miceli G, Cucinotta CS, Bernasconi M, Parrinello M. First principles study of the LiNH2/Li2NH transformation Journal of Physical Chemistry C. 114: 15174-15183. DOI: 10.1021/Jp100723P  0.308
2010 Ceriotti M, Bussi G, Parrinello M. Colored-noise thermostats àla Carte Journal of Chemical Theory and Computation. 6: 1170-1180. DOI: 10.1021/Ct900563S  0.767
2010 Ceriotti M, Parrinello M. The δ-thermostat: Selective normal-modes excitation by colored-noise Langevin dynamics Procedia Computer Science. 1: 1607-1614. DOI: 10.1016/j.procs.2010.04.180  0.426
2010 Carloni P, Rothlisberger U, Parrinello M. ChemInform Abstract: The Role and Perspective of ab initio Molecular Dynamics in the Study of Biological Systems Cheminform. 33: no-no. DOI: 10.1002/chin.200237293  0.611
2010 Mudring A, Jansen M, Daniels J, Kraemer S, Mehring M, Ramalho JPP, Romero AH, Parrinello M. ChemInform Abstract: Cesiumauride Ammonia (1/1), CsAu×NH3: A Crystalline Analogue to Alkali Metals Dissolved in Ammonia? Cheminform. 33: no-no. DOI: 10.1002/chin.200221004  0.428
2009 Kühne TD, Krack M, Parrinello M. Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach. Journal of Chemical Theory and Computation. 5: 235-241. PMID 26610101 DOI: 10.1021/Ct800417Q  0.586
2009 Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M. First-principles study of crystalline and amorphous Ge(2)Sb(2)Te(5) and the effects of stoichiometric defects. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 255501. PMID 21828439 DOI: 10.1088/0953-8984/21/25/255501  0.562
2009 Cucinotta CS, Miceli G, Raiteri P, Krack M, Kühne TD, Bernasconi M, Parrinello M. Superionic conduction in substoichiometric LiAl alloy: an ab initio study. Physical Review Letters. 103: 125901. PMID 19792446 DOI: 10.1103/Physrevlett.103.125901  0.562
2009 Mantz YA, Branduardi D, Bussi G, Parrinello M. Ensemble of transition state structures for the cis-trans isomerization of N-methylacetamide. The Journal of Physical Chemistry. B. 113: 12521-9. PMID 19694484 DOI: 10.1021/Jp8106556  0.731
2009 Ceriotti M, Bussi G, Parrinello M. Nuclear quantum effects in solids using a colored-noise thermostat. Physical Review Letters. 103: 030603. PMID 19659261 DOI: 10.1103/Physrevlett.103.030603  0.766
2009 Pfaendtner J, Branduardi D, Parrinello M, Pollard TD, Voth GA. Nucleotide-dependent conformational states of actin. Proceedings of the National Academy of Sciences of the United States of America. 106: 12723-8. PMID 19620726 DOI: 10.1073/Pnas.0902092106  0.316
2009 Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M. Unravelling the mechanism of pressure induced amorphization of phase change materials. Physical Review Letters. 102: 205502. PMID 19519039 DOI: 10.1103/PhysRevLett.102.205502  0.504
2009 Bonomi M, Barducci A, Parrinello M. Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics. Journal of Computational Chemistry. 30: 1615-21. PMID 19421997 DOI: 10.1002/Jcc.21305  0.306
2009 Ceriotti M, Bussi G, Parrinello M. Langevin equation with colored noise for constant-temperature molecular dynamics simulations. Physical Review Letters. 102: 020601. PMID 19257259 DOI: 10.1103/Physrevlett.102.020601  0.769
2009 Bussi G, Zykova-Timan T, Parrinello M. Isothermal-isobaric molecular dynamics using stochastic velocity rescaling. The Journal of Chemical Physics. 130: 074101. PMID 19239278 DOI: 10.1063/1.3073889  0.738
2009 Berteotti A, Cavalli A, Branduardi D, Gervasio FL, Recanatini M, Parrinello M. Protein conformational transitions: the closure mechanism of a kinase explored by atomistic simulations. Journal of the American Chemical Society. 131: 244-50. PMID 19067513 DOI: 10.1021/Ja806846Q  0.34
2009 Ceriotti M, Bussi G, Parrinello M. Nuclear quantum effects in solids using a colored-noise thermostat Physical Review Letters. 103. DOI: 10.1103/PhysRevLett.103.030603  0.418
2009 Ceriotti M, Kühne TD, Parrinello M. A hybrid approach to Fermi operator expansion Aip Conference Proceedings. 1148: 658-661. DOI: 10.1063/1.3225396  0.567
2009 Bonomi M, Branduardi D, Bussi G, Camilloni C, Provasi D, Raiteri P, Donadio D, Marinelli F, Pietrucci F, Broglia RA, Parrinello M. PLUMED: A portable plugin for free-energy calculations with molecular dynamics Computer Physics Communications. 180: 1961-1972. DOI: 10.1016/J.Cpc.2009.05.011  0.8
2009 Bonomi M, Branduardi D, Gervasio FL, Parrinello M. Non-Native Structure in the Unfolded Ensemble of a Prototypical β-Hairpin Biophysical Journal. 96. DOI: 10.1016/J.Bpj.2008.12.307  0.335
2008 Zykova-Timan T, Raiteri P, Parrinello M. Investigating the polymorphism in PR179: a combined crystal structure prediction and metadynamics study. The Journal of Physical Chemistry. B. 112: 13231-7. PMID 18826187 DOI: 10.1021/Jp802977T  0.3
2008 Bonomi M, Branduardi D, Gervasio FL, Parrinello M. The unfolded ensemble and folding mechanism of the C-terminal GB1 beta-hairpin. Journal of the American Chemical Society. 130: 13938-44. PMID 18811160 DOI: 10.1021/Ja803652F  0.353
2008 Ceriotti M, Kühne TD, Parrinello M. An efficient and accurate decomposition of the Fermi operator. The Journal of Chemical Physics. 129: 024707. PMID 18624552 DOI: 10.1063/1.2949515  0.65
2008 Domene C, Klein ML, Branduardi D, Gervasio FL, Parrinello M. Conformational changes and gating at the selectivity filter of potassium channels. Journal of the American Chemical Society. 130: 9474-80. PMID 18588293 DOI: 10.1021/Ja801792G  0.382
2008 Pagliai M, Cavazzoni C, Cardini G, Erbacci G, Parrinello M, Schettino V. Anharmonic infrared and Raman spectra in Car-Parrinello molecular dynamics simulations. The Journal of Chemical Physics. 128: 224514. PMID 18554036 DOI: 10.1063/1.2936988  0.39
2008 Behler J, Martonák R, Donadio D, Parrinello M. Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential. Physical Review Letters. 100: 185501. PMID 18518388 DOI: 10.1103/Physrevlett.100.185501  0.788
2008 Donadio D, Martonák R, Raiteri P, Parrinello M. Influence of temperature and anisotropic pressure on the phase transitions in alpha-cristobalite. Physical Review Letters. 100: 165502. PMID 18518214 DOI: 10.1103/Physrevlett.100.165502  0.582
2008 Molina-Montes E, Donadio D, Hernández-Laguna A, Sainz-Díaz CI, Parrinello M. DFT research on the dehydroxylation reaction of pyrophyllite 1. First-principle molecular dynamics simulations. The Journal of Physical Chemistry. B. 112: 7051-60. PMID 18489137 DOI: 10.1021/Jp711278S  0.635
2008 Raiteri P, Bussi G, Cucinotta CS, Credi A, Stoddart JF, Parrinello M. Unravelling the shuttling mechanism in a photoswitchable multicomponent bistable rotaxane. Angewandte Chemie (International Ed. in English). 47: 3536-9. PMID 18357607 DOI: 10.1002/Anie.200705207  0.698
2008 Karamertzanis PG, Raiteri P, Parrinello M, Leslie M, Price SL. The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction. The Journal of Physical Chemistry. B. 112: 4298-308. PMID 18341322 DOI: 10.1021/Jp709764E  0.39
2008 Buch V, Dubrovskiy A, Mohamed F, Parrinello M, Sadlej J, Hammerich AD, Devlin JP. HCl hydrates as model systems for protonated water. The Journal of Physical Chemistry. A. 112: 2144-61. PMID 18288820 DOI: 10.1021/Jp076391M  0.364
2008 Barducci A, Bussi G, Parrinello M. Well-tempered metadynamics: a smoothly converging and tunable free-energy method. Physical Review Letters. 100: 020603. PMID 18232845 DOI: 10.1103/Physrevlett.100.020603  0.729
2008 Pietrucci F, Bernasconi M, Laio A, Parrinello M. Vacancy-vacancy interaction and oxygen diffusion in stabilized cubic ZrO2 from first principles Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.094301  0.698
2008 Bussi G, Parrinello M. Stochastic thermostats: comparison of local and global schemes Computer Physics Communications. 179: 26-29. DOI: 10.1016/J.Cpc.2008.01.006  0.717
2008 Behler J, Martoňák R, Donadio D, Parrinello M. Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations Physica Status Solidi (B) Basic Research. 245: 2618-2629. DOI: 10.1002/Pssb.200844219  0.801
2008 Raiteri P, Bussi G, Cucinotta CS, Credi A, Stoddart JF, Parrinello M. Unravelling the shuttling mechanism in a photoswitchable multicomponent bistable rotaxane Angewandte Chemie - International Edition. 47: 3536-3539. DOI: 10.1002/anie.200705207  0.678
2007 Ensing B, Nielsen SO, Moore PB, Klein ML, Parrinello M. Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics. Journal of Chemical Theory and Computation. 3: 1100-5. PMID 26627429 DOI: 10.1021/Ct600323N  0.488
2007 Delle Site L, Ghiringhelli LM, Andreussi O, Donadio D, Parrinello M. The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111). Journal of Physics. Condensed Matter : An Institute of Physics Journal. 19: 242101. PMID 21694030 DOI: 10.1088/0953-8984/19/24/242101  0.574
2007 Ceriotti M, Bussi G, Parrinello M. Conjugate gradient heat bath for ill-conditioned actions. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 76: 026707. PMID 17930174 DOI: 10.1103/Physreve.76.026707  0.749
2007 Bruneval F, Donadio D, Parrinello M. Molecular dynamics study of the solvation of calcium carbonate in water. The Journal of Physical Chemistry. B. 111: 12219-27. PMID 17915911 DOI: 10.1021/Jp0728306  0.585
2007 Biarnés X, Ardèvol A, Planas A, Rovira C, Laio A, Parrinello M. The conformational free energy landscape of beta-D-glucopyranose. Implications for substrate preactivation in beta-glucoside hydrolases. Journal of the American Chemical Society. 129: 10686-93. PMID 17696342 DOI: 10.1021/Ja068411O  0.769
2007 Bussi G, Parrinello M. Accurate sampling using Langevin dynamics. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 75: 056707. PMID 17677198 DOI: 10.1103/Physreve.75.056707  0.737
2007 Behler J, Parrinello M. Generalized neural-network representation of high-dimensional potential-energy surfaces. Physical Review Letters. 98: 146401. PMID 17501293 DOI: 10.1103/Physrevlett.98.146401  0.737
2007 Kühne TD, Krack M, Mohamed FR, Parrinello M. Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. Physical Review Letters. 98: 066401. PMID 17358962 DOI: 10.1103/Physrevlett.98.066401  0.607
2007 Buch V, Mohamed F, Parrinello M, Devlin JP. Elusive structure of HCl monohydrate. The Journal of Chemical Physics. 126: 074503. PMID 17328616 DOI: 10.1063/1.2436870  0.302
2007 Branduardi D, Gervasio FL, Parrinello M. From A to B in free energy space. The Journal of Chemical Physics. 126: 054103. PMID 17302470 DOI: 10.1063/1.2432340  0.33
2007 Buch V, Mohamed F, Parrinello M, Devlin JP. A new glance at HCl-monohydrate spectroscopy, using on-the-fly dynamics. The Journal of Chemical Physics. 126: 021102. PMID 17228930 DOI: 10.1063/1.2426333  0.317
2007 Bussi G, Donadio D, Parrinello M. Canonical sampling through velocity rescaling. The Journal of Chemical Physics. 126: 014101. PMID 17212484 DOI: 10.1063/1.2408420  0.789
2007 Mantz YA, Gervasio FL, Laino T, Parrinello M. Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory. The Journal of Physical Chemistry. A. 111: 105-12. PMID 17201393 DOI: 10.1021/Jp063080N  0.31
2007 Martoňák R, Donadio D, Oganov AR, Parrinello M. From four- to six-coordinated silica: Transformation pathways from metadynamics Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.014120  0.603
2007 Caravati S, Bernasconi M, Kühne TD, Krack M, Parrinello M. Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials Applied Physics Letters. 91. DOI: 10.1063/1.2801626  0.554
2007 Michel C, Laio A, Mohamed F, Krack M, Parrinello M, Milet A. Free energy ab Initio metadynamics: A new tool for the theoretical study of organometallic reactivity? Example of the C-C and C-H reductive eliminations from platinum(IV) complexes Organometallics. 26: 1241-1249. DOI: 10.1021/Om060980H  0.674
2007 Bulo RE, Donadio D, Laio A, Molnar F, Rieger J, Parrinello M. "Site binding" of Ca2+ ions to polyacrylates in water: A molecular dynamics study of coiling and aggregation Macromolecules. 40: 3437-3442. DOI: 10.1021/Ma062467L  0.754
2007 Ensing B, Nielsen SO, Moore PB, Klein ML, Parrinello M. Energy conservation in adaptive hybrid atomistic/coarse-grain molecular dynamics Journal of Chemical Theory and Computation. 3: 1100-1105. DOI: 10.1021/ct600323n  0.379
2006 Laino T, Mohamed F, Laio A, Parrinello M. An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations. Journal of Chemical Theory and Computation. 2: 1370-8. PMID 26626844 DOI: 10.1021/Ct6001169  0.723
2006 Bussi G, Gervasio FL, Laio A, Parrinello M. Free-energy landscape for beta hairpin folding from combined parallel tempering and metadynamics. Journal of the American Chemical Society. 128: 13435-41. PMID 17031956 DOI: 10.1021/Ja062463W  0.792
2006 Trudu F, Donadio D, Parrinello M. Freezing of a Lennard-Jones fluid: from nucleation to spinodal regime. Physical Review Letters. 97: 105701. PMID 17025828 DOI: 10.1103/Physrevlett.97.105701  0.594
2006 Park JM, Laio A, Iannuzzi M, Parrinello M. Dissociation mechanism of acetic acid in water. Journal of the American Chemical Society. 128: 11318-9. PMID 16939231 DOI: 10.1021/Ja060454H  0.699
2006 Röhrig UF, Laio A, Tantalo N, Parrinello M, Petronzio R. Stability and structure of oligomers of the Alzheimer peptide Abeta16-22: from the dimer to the 32-mer. Biophysical Journal. 91: 3217-29. PMID 16920832 DOI: 10.1529/Biophysj.106.088542  0.688
2006 Fiorin G, Pastore A, Carloni P, Parrinello M. Using metadynamics to understand the mechanism of calmodulin/target recognition at atomic detail. Biophysical Journal. 91: 2768-77. PMID 16877506 DOI: 10.1529/Biophysj.106.086611  0.622
2006 Martonák R, Donadio D, Oganov AR, Parrinello M. Crystal structure transformations in SiO2 from classical and ab initio metadynamics. Nature Materials. 5: 623-6. PMID 16845414 DOI: 10.1038/Nmat1696  0.627
2006 Gervasio FL, Parrinello M, Ceccarelli M, Klein ML. Exploring the gating mechanism in the ClC chloride channel via metadynamics. Journal of Molecular Biology. 361: 390-8. PMID 16843488 DOI: 10.1016/J.Jmb.2006.06.034  0.428
2006 Buch V, Martoňák R, Parrinello M. Exploration of NVE classical trajectories as a tool for molecular crystal structure prediction, with tests on ice polymorphs Journal of Chemical Physics. 124: 204705-204705. PMID 16774362 DOI: 10.1063/1.2198533  0.342
2006 Zipoli F, Laino T, Laio A, Bernasconi M, Parrinello M. A QUICKSTEP-based quantum mechanics/molecular mechanics approach for silica. The Journal of Chemical Physics. 124: 154707. PMID 16674251 DOI: 10.1063/1.2187485  0.719
2006 Bussi G, Laio A, Parrinello M. Equilibrium free energies from nonequilibrium metadynamics. Physical Review Letters. 96: 090601. PMID 16606249 DOI: 10.1103/Physrevlett.96.090601  0.798
2006 Raiteri P, Laio A, Gervasio FL, Micheletti C, Parrinello M. Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics. The Journal of Physical Chemistry. B. 110: 3533-9. PMID 16494409 DOI: 10.1021/Jp054359R  0.718
2006 Rodríguez-Fortea A, Iannuzzi M, Parrinello M. Ab initio molecular dynamics study of heterogeneous oxidation of graphite by means of gas-phase nitric acid. The Journal of Physical Chemistry. B. 110: 3477-84. PMID 16494401 DOI: 10.1021/Jp052526H  0.328
2006 Pagliai M, Iannuzzi M, Cardini G, Parrinello M, Schettino V. Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 141-7. PMID 16331720 DOI: 10.1002/Cphc.200500272  0.374
2006 Izvekov S, Parrinello M, Burnham CJ, Voth GA. Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching. The Journal of Chemical Physics. 120: 10896-913. PMID 15268120 DOI: 10.1063/1.1739396  0.347
2006 Krajewski FR, Parrinello M. Linear scaling for quasi-one-dimensional systems Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.125107  0.313
2006 Krajewski FR, Parrinello M. Linear scaling electronic structure calculations and accurate statistical mechanics sampling with noisy forces Physical Review B. 73: 41105. DOI: 10.1103/Physrevb.73.041105  0.324
2006 Devlin JP, Buch V, Mohamed F, Parrinello M. The amorphous analogs of the crystalline monohydrate of HCl: Structures and spectra Chemical Physics Letters. 432: 462-467. DOI: 10.1016/J.Cplett.2006.11.001  0.314
2006 Andreussi O, Donadio D, Parrinello M, Zewail AH. Non-equilibrium dynamics and structure of interfacial ice Chemical Physics Letters. 426: 115-119. DOI: 10.1016/J.Cplett.2006.04.114  0.596
2005 Laino T, Mohamed F, Laio A, Parrinello M. An Efficient Real Space Multigrid QM/MM Electrostatic Coupling. Journal of Chemical Theory and Computation. 1: 1176-84. PMID 26631661 DOI: 10.1021/Ct050123F  0.72
2005 Ceccarelli M, Mercuri F, Passerone D, Parrinello M. The microscopic switching mechanism of a [2]catenane. The Journal of Physical Chemistry. B. 109: 17094-9. PMID 16853180 DOI: 10.1021/Jp051609V  0.371
2005 Laio A, Rodriguez-Fortea A, Gervasio FL, Ceccarelli M, Parrinello M. Assessing the accuracy of metadynamics. The Journal of Physical Chemistry. B. 109: 6714-21. PMID 16851755 DOI: 10.1021/Jp045424K  0.701
2005 Ensing B, Laio A, Parrinello M, Klein ML. A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions. The Journal of Physical Chemistry. B. 109: 6676-87. PMID 16851750 DOI: 10.1021/Jp045571I  0.737
2005 Donadio D, Raiteri P, Parrinello M. Topological defects and bulk melting of hexagonal ice. The Journal of Physical Chemistry. B. 109: 5421-4. PMID 16851575 DOI: 10.1021/Jp050690Z  0.6
2005 Oganov AR, Martonák R, Laio A, Raiteri P, Parrinello M. Anisotropy of Earth's D'' layer and stacking faults in the MgSiO3 post-perovskite phase. Nature. 438: 1142-4. PMID 16372006 DOI: 10.1038/Nature04439  0.677
2005 Buch V, Martoňák R, Parrinello M. A new molecular-dynamics based approach for molecular crystal structure search. Journal of Chemical Physics. 123: 51108-51108. PMID 16108624 DOI: 10.1063/1.2000230  0.378
2005 Petraglio G, Ceccarelli M, Parrinello M. Nonperiodic boundary conditions for solvated systems. The Journal of Chemical Physics. 123: 044103. PMID 16095342 DOI: 10.1063/1.1955449  0.356
2005 Gervasio FL, Laio A, Parrinello M, Boero M. Charge localization in DNA fibers. Physical Review Letters. 94: 158103. PMID 15904193 DOI: 10.1103/Physrevlett.94.158103  0.694
2005 Gervasio FL, Laio A, Parrinello M. Flexible docking in solution using metadynamics. Journal of the American Chemical Society. 127: 2600-7. PMID 15725015 DOI: 10.1021/Ja0445950  0.701
2005 VandeVondele J, Mohamed F, Krack M, Hutter J, Sprik M, Parrinello M. The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. The Journal of Chemical Physics. 122: 14515. PMID 15638682 DOI: 10.1063/1.1828433  0.722
2005 Martoňák R, Laio A, Bernasconi M, Ceriani C, Raiteri P, Zipoli F, Parrinello M. Simulation of structural phase transitions by metadynamics Zeitschrift Fur Kristallographie. 220: 489-498. DOI: 10.1524/Zkri.220.5.489.65078  0.705
2005 Oganov AR, Ono S, Martonak R, Laio A, Raiteri P, Parrinello M. Novel high-pressure phases: theory and experiment Acta Crystallographica Section A. 61. DOI: 10.1107/S0108767305097680  0.672
2005 Martonak R, Donadio D, Parrinello M. Evolution of the structure of amorphous ice - from LDA through HDA to VHDA Acta Crystallographica Section A. 61: 87-87. DOI: 10.1107/S0108767305096297  0.544
2005 Stirling A, Iannuzzi M, Parrinello M, Molnar F, Bernhart V, Luinstra GA. β-Lactone synthesis from epoxide and CO: Reaction mechanism revisited Organometallics. 24: 2533-2537. DOI: 10.1021/Om0502234  0.343
2005 McGrath MJ, Siepmann JI, Kuo IFW, Mundy CJ, Vandevondele J, Sprik M, Hutter J, Mohamed F, Krack M, Parrinello M. Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles Computer Physics Communications. 169: 289-294. DOI: 10.1016/J.Cpc.2005.03.065  0.807
2005 VandeVondele J, Krack M, Mohamed F, Parrinello M, Chassaing T, Hutter J. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach Computer Physics Communications. 167: 103-128. DOI: 10.1016/J.Cpc.2004.12.014  0.601
2004 Buch V, Mohamed F, Krack M, Sadlej J, Devlin JP, Parrinello M. Solvation states of HCl in mixed ether:acid crystals: a computational study. Journal of Chemical Physics. 121: 12135-12138. PMID 15606229 DOI: 10.1063/1.1839051  0.32
2004 Stirling A, Iannuzzi M, Laio A, Parrinello M. Azulene-to-naphthalene rearrangement: the Car-Parrinello metadynamics method explores various reaction mechanisms. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 1558-68. PMID 15535555 DOI: 10.1002/Cphc.200400063  0.711
2004 Raiteri P, Laio A, Parrinello M. Correlations among hydrogen bonds in liquid water. Physical Review Letters. 93: 087801. PMID 15447226 DOI: 10.1103/Physrevlett.93.087801  0.701
2004 Gervasio FL, Laio A, Iannuzzi M, Parrinello M. Influence of DNA structure on the reactivity of the guanine radical cation Chemistry - a European Journal. 10: 4846-4852. PMID 15372666 DOI: 10.1002/Chem.200400171  0.7
2004 Ensing B, Laio A, Gervasio FL, Parrinello M, Klein ML. A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion. Journal of the American Chemical Society. 126: 9492-3. PMID 15291524 DOI: 10.1021/Ja048285T  0.721
2004 Zimmerli U, Parrinello M, Koumoutsakos P. Dispersion corrections to density functionals for water aromatic interactions. The Journal of Chemical Physics. 120: 2693-9. PMID 15268413 DOI: 10.1063/1.1637034  0.326
2004 Ceccarelli M, Danelon C, Laio A, Parrinello M. Microscopic Mechanism of Antibiotics Translocation through a Porin. Biophysical Journal. 87: 58-64. PMID 15240444 DOI: 10.1529/Biophysj.103.037283  0.712
2004 Micheletti C, Laio A, Parrinello M. Reconstructing the density of states by history-dependent metadynamics. Physical Review Letters. 92: 170601. PMID 15169135 DOI: 10.1103/Physrevlett.92.170601  0.706
2004 Boero M, Ikeshoji T, Liew CC, Terakura K, Parrinello M. Hydrogen bond driven chemical reactions: Beckmann rearrangement of cyclohexanone oxime into epsilon-caprolactam in supercritical water. Journal of the American Chemical Society. 126: 6280-6. PMID 15149225 DOI: 10.1021/Ja049363F  0.307
2004 Iannuzzi M, Parrinello M. Proton transfer in heterocycle crystals Physical Review Letters. 93: 025901-1. DOI: 10.1103/Physrevlett.93.025901  0.303
2004 Ceriani C, Laio A, Fois E, Gamba A, Martoňák R, Parrinello M. Molecular dynamics simulation of reconstructive phase transitions on an anhydrous zeolite Physical Review B. 70: 113403. DOI: 10.1103/Physrevb.70.113403  0.725
2004 Kuo IFW, Mundy CJ, McGrath MJ, Siepmann JI, VandeVondele J, Sprik M, Hutter J, Chen B, Klein ML, Mohamed F, Krack M, Parrinello M. Liquid water from first principles: Investigation of different sampling approaches Journal of Physical Chemistry B. 108: 12990-12998. DOI: 10.1021/Jp047788I  0.796
2004 Aktah D, Passerone D, Parrinello M. Insights into the Electronic Dynamics in Chemical Reactions The Journal of Physical Chemistry A. 108: 848-854. DOI: 10.1021/Jp036572Y  0.36
2004 Churakov SV, Schmidt MW, Parrinello M. Ab-initio molecular dynamic study of phase-D at mantle conditions Lithos. 73. DOI: 10.1016/J.Lithos.2004.02.002  0.329
2003 Chen B, Ivanov I, Klein ML, Parrinello M. Hydrogen bonding in water. Physical Review Letters. 91: 215503. PMID 14683314 DOI: 10.1103/Physrevlett.91.215503  0.49
2003 Boero M, Parrinello M, Terakura K, Ikeshoji T, Liew CC. First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water. Physical Review Letters. 90: 226403. PMID 12857329 DOI: 10.1103/Physrevlett.90.226403  0.33
2003 Iannuzzi M, Laio A, Parrinello M. Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics. Physical Review Letters. 90: 238302. PMID 12857293 DOI: 10.1103/Physrevlett.90.238302  0.734
2003 Martoňák R, Laio A, Parrinello M. Predicting crystal structures: the Parrinello-Rahman method revisited. Physical Review Letters. 90: 75503-75503. PMID 12633242 DOI: 10.1103/Physrevlett.90.075503  0.713
2003 Carloni P, Rothlisberger U, Parrinello M. The role and perspective of ab initio molecular dynamics in the study of biological systems. Accounts of Chemical Research. 35: 455-64. PMID 12069631 DOI: 10.1021/Ar010018U  0.664
2003 Stirling A, Bernasconi M, Parrinello M. Ab initio simulation of water interaction with the (100) surface of pyrite Journal of Chemical Physics. 118: 8917-8926. DOI: 10.1063/1.1566936  0.343
2003 Kreitmeir M, Bertagnolli H, Mortensen JJ, Parrinello M. Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states Journal of Chemical Physics. 118: 3639-3645. DOI: 10.1063/1.1539045  0.401
2003 Passerone D, Ceccarelli M, Parrinello M. A concerted variational strategy for investigating rare events The Journal of Chemical Physics. 118: 2025-2032. DOI: 10.1063/1.1533783  0.328
2003 Hura G, Russo D, Glaeser RM, Head-Gordon T, Krack M, Parrinello M. Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics Physical Chemistry Chemical Physics. 5: 1981-1991. DOI: 10.1039/B301481A  0.307
2002 Sebastiani D, Parrinello M. Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions Chemphyschem. 3: 675-679. PMID 12503147 DOI: 10.1002/1439-7641(20020816)3:8<675::Aid-Cphc675>3.0.Co;2-O  0.329
2002 Mudring AV, Jansen M, Daniels J, Krämer S, Mehring M, Prates Ramalho JP, Romero AH, Parrinello M. Cesiumauride ammonia (1/1), CsAu.NH(3): a crystalline analogue to alkali metals dissolved in ammonia? Angewandte Chemie (International Ed. in English). 41: 120-4. PMID 12491458 DOI: 10.1002/1521-3773(20020104)41:1<120::Aid-Anie120>3.0.Co;2-6  0.487
2002 Dellago C, Geissler PL, Chandler D, Hutter J, Parrinello M. Comment on "Dissociation of water under pressure". Physical Review Letters. 89: 199601; author reply. PMID 12443160 DOI: 10.1103/Physrevlett.89.199601  0.523
2002 Krüger D, Fuchs H, Rousseau R, Marx D, Parrinello M. Pulling monatomic gold wires with single molecules: an Ab initio simulation. Physical Review Letters. 89: 186402. PMID 12398622 DOI: 10.1103/Physrevlett.89.186402  0.636
2002 Laio A, Parrinello M. Escaping free-energy minima. Proceedings of the National Academy of Sciences of the United States of America. 99: 12562-6. PMID 12271136 DOI: 10.1073/Pnas.202427399  0.721
2002 Gervasio FL, Carloni P, Parrinello M. Electronic structure of wet DNA. Physical Review Letters. 89: 108102. PMID 12225230 DOI: 10.1103/Physrevlett.89.108102  0.622
2002 Rovira C, Kunc K, Parrinello M. Protonation State of the Equatorial Ligands and Dynamics of the OH···O Units in a Cobaloxime Biomimetic Inorganic Chemistry. 41: 4810-4814. PMID 12206709 DOI: 10.1021/Ic025583N  0.592
2002 Chen B, Park JM, Ivanov I, Tabacchi G, Klein ML, Parrinello M. First-principles study of aqueous hydroxide solutions. Journal of the American Chemical Society. 124: 8534-5. PMID 12121087 DOI: 10.1021/Ja020350G  0.474
2002 Tuckerman ME, Marx D, Parrinello M. The nature and transport mechanism of hydrated hydroxide ions in aqueous solution Nature. 417: 925-929. PMID 12087398 DOI: 10.1038/Nature00797  0.714
2002 Piana S, Carloni P, Parrinello M. Role of conformational fluctuations in the enzymatic reaction of HIV-1 protease. Journal of Molecular Biology. 319: 567-83. PMID 12051929 DOI: 10.1016/S0022-2836(02)00301-7  0.627
2002 Putrino A, Parrinello M. Anharmonic Raman spectra in high-pressure ice from ab initio simulations. Physical Review Letters. 88: 176401-176401. PMID 12005769 DOI: 10.1103/Physrevlett.88.176401  0.321
2002 Bühl M, Parrinello M. Medium effects on 51V NMR chemical shifts: a density functional study. Chemistry (Weinheim An Der Bergstrasse, Germany). 7: 4487-94. PMID 11695683 DOI: 10.1002/1521-3765(20011015)7:20<4487::Aid-Chem4487>3.0.Co;2-G  0.348
2002 Boero M, Terakura K, Parrinello M. First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System. International Journal of Molecular Sciences. 3: 395-406. DOI: 10.3390/I3040395  0.402
2002 Martoňák R, Colombo L, Molteni C, Parrinello M. Pressure-induced structural transformations in a medium-sized silicon nanocrystal by tight-binding molecular dynamics Journal of Chemical Physics. 117: 11329-11335. DOI: 10.1063/1.1523894  0.315
2002 Krack M, Gambirasio A, Parrinello M. Ab initio x-ray scattering of liquid water Journal of Chemical Physics. 117: 9409-9412. DOI: 10.1063/1.1517040  0.335
2002 Baeurle SA, Martoňák R, Parrinello M. A field-theoretical approach to simulation in the classical canonical and grand canonical ensemble Journal of Chemical Physics. 117: 3027-3039. DOI: 10.1063/1.1488587  0.327
2002 Tabacchi G, Mundy CJ, Hutter J, Parrinello M. Classical polarizable force fields parametrized from ab initio calculations Journal of Chemical Physics. 117: 1416-1433. DOI: 10.1063/1.1487822  0.579
2002 Berghold G, Parrinello M, Hutter J. Polarized atomic orbitals for linear scaling methods Journal of Chemical Physics. 116: 1800-1810. DOI: 10.1063/1.1431270  0.565
2002 Costuas K, Parrinello M. Structure and Chemical Activity of Point Defects on MgCl2 (001) Surface Journal of Physical Chemistry B. 106: 4477-4481. DOI: 10.1021/Jp014216E  0.3
2002 Sebastiani D, Goward G, Schnell I, Parrinello M. NMR chemical shifts in periodic systems from first principles Computer Physics Communications. 147: 707-710. DOI: 10.1016/S0010-4655(02)00378-8  0.354
2001 Benoit DM, Sebastiani D, Parrinello M. Accurate total energies without self-consistency. Physical Review Letters. 87: 226401. PMID 11736413 DOI: 10.1103/Physrevlett.87.226401  0.322
2001 Piana S, Sebastiani D, Carloni P, Parrinello M. Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site. Journal of the American Chemical Society. 123: 8730-7. PMID 11535077 DOI: 10.1021/Ja003145E  0.635
2001 Passerone D, Parrinello M. Action-Derived Molecular Dynamics in the Study of Rare Events Physical Review Letters. 87: 108302. PMID 11531506 DOI: 10.1103/Physrevlett.87.108302  0.348
2001 Geissler PL, Dellago C, Chandler D, Hutter J, Parrinello M. Autoionization in liquid water. Science (New York, N.Y.). 291: 2121-4. PMID 11251111 DOI: 10.1126/Science.1056991  0.584
2001 Rovira C, Kunc K, Hutter J, Parrinello M. Structural and electronic properties of Co-corrole, Co-corrin, and Co-porphyrin. Inorganic Chemistry. 40: 11-17. PMID 11195367 DOI: 10.1021/Ic000143M  0.547
2001 Iannuzzi M, Parrinello M. An efficient k.p method for calculation of total energy and electronic density of states Physical Review B. 64. DOI: 10.1103/Physrevb.64.233104  0.319
2001 Krüger D, Fuchs H, Rousseau R, Marx D, Parrinello M. Interaction of short-chain alkane thiols and thiolates with small gold clusters: Adsorption structures and energetics Journal of Chemical Physics. 115: 4776-4786. DOI: 10.1063/1.1386806  0.643
2001 Romero AH, Silvestrelli PL, Parrinello M. Compton scattering and the character of the hydrogen bond in ice Ih Journal of Chemical Physics. 115: 115-123. DOI: 10.1063/1.1372183  0.553
2001 Tobias DJ, Jungwirth P, Parrinello M. Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex The Journal of Chemical Physics. 114: 7036-7044. DOI: 10.1063/1.1360200  0.416
2001 Molteni C, Martoňák R, Parrinello M. First principles molecular dynamics simulations of pressure-induced structural transformations in silicon clusters Journal of Chemical Physics. 114: 5358-5365. DOI: 10.1063/1.1345497  0.305
2001 Mercuri F, Mundy CJ, Parrinello M. Formation of a Reactive Intermediate in Molecular Beam Chemistry of Sodium and Water The Journal of Physical Chemistry A. 105: 8423-8427. DOI: 10.1021/Jp011046X  0.764
2001 Iarlori S, Ceresoli D, Bernasconi M, Donadio D, Parrinello M. Dehydroxylation and Silanization of the Surfaces of β-Cristobalite Silica: An ab Initio Simulation Journal of Physical Chemistry B. 105: 8007-8013. DOI: 10.1021/Jp010800B  0.606
2001 Sebastiani D, Parrinello M. A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems Journal of Physical Chemistry A. 105: 1951-1958. DOI: 10.1021/Jp002807J  0.326
2001 Molteni C, Frank I, Parrinello M. Modelling photoreactions in proteins by density functional theory Computational Materials Science. 20: 311-317. DOI: 10.1016/S0927-0256(00)00188-9  0.316
2001 Martoňák R, Molteni C, Parrinello M. A new constant-pressure ab initio/classical molecular dynamics method: simulation of pressure-induced amorphization in a Si35H36 cluster Computational Materials Science. 20: 293-299. DOI: 10.1016/S0927-0256(00)00185-3  0.332
2001 Ikeda T, Sprik M, Terakura K, Parrinello M. ChemInform Abstract: Hydrogen Elimination and Solid-State Reaction in Hydrogen-Bonded Systems under Pressure: The Case of HBr. Cheminform. 32: no-no. DOI: 10.1002/chin.200111001  0.496
2000 Mohr M, Marx D, Parrinello M, Zipse H. Solvation of Radical Cations in Water—Reactive or Unreactive Solvation? Chemistry: a European Journal. 6: 4009-4015. PMID 11126963 DOI: 10.1002/1521-3765(20001103)6:21<4009::Aid-Chem4009>3.0.Co;2-G  0.661
2000 Boero M, Terakura K, Ikeshoji T, Liew CC, Parrinello M. Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study. Physical Review Letters. 85: 3245-8. PMID 11019312 DOI: 10.1103/Physrevlett.85.3245  0.375
2000 Martonak R, Molteni C, Parrinello M. Ab Initio Molecular Dynamics with a Classical Pressure Reservoir: Simulation of Pressure-Induced Amorphization in a Si 35 H 36 Cluster Physical Review Letters. 84: 682-685. PMID 11017346 DOI: 10.1103/Physrevlett.84.682  0.309
2000 Rousseau R, Boero M, Bernasconi M, Parrinello M, Terakura K. Ab initio simulation of phase transitions and dissociation of H2S at high pressure Physical Review Letters. 85: 1254-1257. PMID 10991525 DOI: 10.1103/Physrevlett.85.1254  0.328
2000 Rothlisberger U, Carloni P, Doclo K, Parrinello M. A comparative study of galactose oxidase and active site analogs based on QM/MM Car-Parrinello simulations. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 5: 236-50. PMID 10819469 DOI: 10.1007/S007750050368  0.654
2000 Berghold G, Mundy CJ, Romero AH, Hutter J, Parrinello M. General and efficient algorithms for obtaining maximally localized Wannier functions Physical Review B. 61: 10040-10048. DOI: 10.1103/Physrevb.61.10040  0.682
2000 Marx D, Tuckerman ME, Parrinello M. Solvated excess protons in water: quantum effects on the hydration structure Journal of Physics: Condensed Matter. 12: 153-159. DOI: 10.1088/0953-8984/12/8A/317  0.73
2000 Zimmer F, Ballone P, Maier J, Parrinello M. Charge carrier interactions in ionic conductors: A classical molecular-dynamics and Monte Carlo study on AgI Journal of Chemical Physics. 112: 6416-6423. DOI: 10.1063/1.481205  0.38
2000 Putrino A, Sebastiani D, Parrinello M. Generalized variational density functional perturbation theory The Journal of Chemical Physics. 113: 7102-7109. DOI: 10.1063/1.1312830  0.308
2000 Sprik M, Parrinello M. Readive liquids from first principles Europhysics News. 31: 9-10. DOI: 10.1051/Epn:2000402  0.536
2000 Krack M, Parrinello M. All-electron ab-initio molecular dynamics Physical Chemistry Chemical Physics. 2: 2105-2112. DOI: 10.1039/B001167N  0.356
2000 Ikeda T, Sprik M, Terakura K, Parrinello M. Hydrogen Elimination and Solid-State Reaction in Hydrogen-Bonded Systems under Pressure:  The Case of HBr The Journal of Physical Chemistry B. 104: 11801-11804. DOI: 10.1021/Jp002534S  0.546
2000 Zimmer F, Ballone P, Parrinello M, Maier J. The conductivity anomaly in PbF2: a numerical investigation by classical MD and MC simulations Solid State Ionics. 127: 277-284. DOI: 10.1016/S0167-2738(99)00267-2  0.338
2000 Geissler PL, Dellago C, Chandler D, Hutter J, Parrinello M. Ab initio analysis of proton transfer dynamics in (H2O)3H Chemical Physics Letters. 321: 225-230. DOI: 10.1016/S0009-2614(00)00381-X  0.587
2000 Romero AH, Silvestrelli PL, Parrinello M. Compton Anisotropy from Wannier Functions in the Case of Ice Ih Physica Status Solidi B-Basic Solid State Physics. 220: 703-708. DOI: 10.1002/1521-3951(200007)220:1<703::Aid-Pssb703>3.0.Co;2-0  0.546
2000 Rovira C, Parrinello M. First‐principles molecular dynamics simulations of models for the myoglobin active center International Journal of Quantum Chemistry. 80: 1172-1180. DOI: 10.1002/1097-461X(2000)80:6<1172::Aid-Qua4>3.0.Co;2-E  0.371
1999 Cavazzoni C, Chiarotti GL, Scandolo S, Tosatti E, Bernasconi M, Parrinello M. Superionic and metallic states of water and ammonia at giant planet conditions Science. 283: 44-46. PMID 9872734 DOI: 10.1126/Science.283.5398.44  0.334
1999 Marx D, Parrinello M. CH5+: The Cheshire Cat Smiles Science. 284: 59-61. DOI: 10.1126/Science.284.5411.59  0.628
1999 Rousseau R, Boero M, Bernasconi M, Parrinello M, Terakura K. Static structure and dynamical correlations in high pressure H2S Physical Review Letters. 83: 2218-2221. DOI: 10.1103/Physrevlett.83.2218  0.341
1999 Stapper G, Bernasconi M, Nicoloso N, Parrinello M. Ab initio study of structural and electronic properties of yttria-stabilized cubic zirconia Physical Review B. 59: 797-810. DOI: 10.1103/Physrevb.59.797  0.339
1999 Silvestrelli PL, Parrinello M. Structural, electronic, and bonding properties of liquid water from first principles Journal of Chemical Physics. 111: 3572-3580. DOI: 10.1063/1.479638  0.356
1999 Ikeda T, Sprik M, Terakura K, Parrinello M. Pressure-induced structural and chemical changes of solid HBr The Journal of Chemical Physics. 111: 1595-1607. DOI: 10.1063/1.479420  0.608
1999 Ramaniah LM, Bernasconi M, Parrinello M. Ab initio molecular-dynamics simulation of K+ solvation in water Journal of Chemical Physics. 111: 1587-1591. DOI: 10.1063/1.479418  0.393
1999 Eichinger M, Tavan P, Hutter J, Parrinello M. A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields Journal of Chemical Physics. 110: 10452-10467. DOI: 10.1063/1.479049  0.612
1999 Marx D, Tuckerman ME, Hutter J, Parrinello M. The nature of the hydrated excess proton in water Nature. 397: 601-604. DOI: 10.1038/17579  0.78
1999 Frank I, Marx D, Parrinello M. First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal The Journal of Physical Chemistry A. 103: 7341-7344. DOI: 10.1021/Jp991238G  0.671
1999 Trout BL, Parrinello M. Analysis of the dissociation of H2O in water using first-principles molecular dynamics Journal of Physical Chemistry B. 103: 7340-7345. DOI: 10.1021/Jp990548W  0.371
1999 Brugé F, Bernasconi M, Parrinello M. Ab Initio Simulation of Rotational Dynamics of Solvated Ammonium Ion in Water Journal of the American Chemical Society. 121: 10883-10888. DOI: 10.1021/Ja990520Y  0.338
1999 Molteni C, Frank I, Parrinello M. An Excited State Density Functional Theory Study of the Rhodopsin Chromophore Journal of the American Chemical Society. 121: 12177-12183. DOI: 10.1021/Ja983708A  0.328
1999 Ikeda T, Sprik M, Terakura K, Parrinello M. Pressure-induced structural changes of HBr Physica B: Condensed Matter. 265: 101-104. DOI: 10.1016/S0921-4526(98)01333-7  0.6
1999 Benoit M, Marx D, Parrinello M. The role of quantum effects and ionic defects in high-density ice Solid State Ionics. 125: 23-29. DOI: 10.1016/S0167-2738(99)00154-X  0.64
1999 Parrinello M. Ab initio simulation of chemical processes in realistic environments Journal of Molecular Structure-Theochem. 463: 111-112. DOI: 10.1016/S0166-1280(99)00013-5  0.315
1999 Boero M, Parrinello M, Terakura K. Ziegler–Natta heterogeneous catalysis by first principles computer experiments Surface Science. 438: 1-8. DOI: 10.1016/S0039-6028(99)00537-3  0.349
1999 Lippert G, Hutter J, Parrinello M. The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations Theoretical Chemistry Accounts. 103: 124-140. DOI: 10.1007/S002140050523  0.592
1998 Chiarotti GL, Ancilotto F, Bernasconi M, Bernard S, Cavazzoni C, Focher P, Kohanoff J, Parrinello M, Scandolo S, Serra S, Tosatti E. Simple Molecular Systems at Very High Pressures: Computer simulation studies The Review of High Pressure Science and Technology. 7: 172-177. DOI: 10.4131/Jshpreview.7.172  0.357
1998 Ikeda T, Sprik M, Terakura K, Parrinello M. Pressure Effects on Hydrogen Bonding in the Disordered Phase of Solid HBr Physical Review Letters. 81: 4416-4419. DOI: 10.1103/Physrevlett.81.4416  0.545
1998 Ramaniah LM, Bernasconi M, Parrinello M. Density-functional study of hydration of sodium in water clusters Journal of Chemical Physics. 109: 6839-6843. DOI: 10.1063/1.477250  0.332
1998 Frank I, Hutter J, Marx D, Parrinello M. Molecular dynamics in low-spin excited states The Journal of Chemical Physics. 108: 4060-4069. DOI: 10.1063/1.475804  0.732
1998 Silvestrelli PL, Parrinello M. Ab initio molecular dynamics simulation of laser melting of graphite Journal of Applied Physics. 83: 2478-2483. DOI: 10.1063/1.366989  0.353
1998 Benoit M, Marx D, Parrinello M. Tunnelling and zero-point motion in high-pressure ice Nature. 392: 258-261. DOI: 10.1038/32609  0.636
1998 Frank I, Parrinello M, Klamt A. Insight into Chemical Reactions from First-Principles Simulations:  The Mechanism of the Gas-Phase Reaction of OH Radicals with Ketones The Journal of Physical Chemistry A. 102: 3614-3617. DOI: 10.1021/Jp980531Y  0.344
1998 Termath V, Haase F, Sauer J, Hutter J, Parrinello M. Understanding the Nature of Water Bound to Solid Acid Surfaces. Ab Initio Simulation on HSAPO-34 Journal of the American Chemical Society. 120: 8512-8516. DOI: 10.1021/Ja981549P  0.51
1998 Molteni C, Parrinello M. Glucose in Aqueous Solution by First Principles Molecular Dynamics Journal of the American Chemical Society. 120: 2168-2171. DOI: 10.1021/Ja973008Q  0.325
1998 Boero M, Parrinello M, Terakura K. First Principles Molecular Dynamics Study of Ziegler−Natta Heterogeneous Catalysis Journal of the American Chemical Society. 120: 2746-2752. DOI: 10.1021/Ja972367I  0.362
1998 Benoit M, Marx D, Parrinello M. Quantum effects on phase transitions in high-pressure ice Computational Materials Science. 10: 88-93. DOI: 10.1016/S0927-0256(97)00091-8  0.643
1998 Trout BL, Parrinello M. The dissociation mechanism of H2O in water studied by first-principles molecular dynamics Chemical Physics Letters. 288: 343-347. DOI: 10.1016/S0009-2614(98)00286-3  0.345
1998 Berghold G, Hutter J, Parrinello M. Grid-free DFT implementation of local and gradient-corrected XC functionals Theoretical Chemistry Accounts. 99: 344-346. DOI: 10.1007/S002140050344  0.551
1998 Rovira C, Parrinello M. Oxygen binding to iron–porphyrin: A density functional study using both LSD and LSD+GC schemes International Journal of Quantum Chemistry. 70: 387-394. DOI: 10.1002/(Sici)1097-461X(1998)70:2<387::Aid-Qua16>3.0.Co;2-9  0.32
1998 Rovira C, Kunc K, Hutter J, Ballone P, Parrinello M. A comparative study of O2, CO, and NO binding to iron–porphyrin International Journal of Quantum Chemistry. 69: 31-35. DOI: 10.1002/(Sici)1097-461X(1998)69:1<31::Aid-Qua5>3.0.Co;2-Y  0.549
1997 Tuckerman ME, Marx D, Klein ML, Parrinello M. On the Quantum Nature of the Shared Proton in Hydrogen Bonds Science (New York, N.Y.). 275: 817-20. PMID 9012345 DOI: 10.1126/Science.275.5301.817  0.729
1997 Haiber M, Ballone P, Parrinello M. Structure And Dynamics Of Protonated Mg2Sio4 : An Ab-Initio Molecular Dynamics Study American Mineralogist. 82: 913-922. DOI: 10.2138/Am-1997-9-1008  0.388
1997 Bernasconi M, Parrinello M, Chiarotti GL, Focher P, Tosatti E. Ab-Initio Simulation of Solid State Polymerization of Acetylene Under Pressure Mrs Proceedings. 499: 407. DOI: 10.1557/Proc-499-407  0.31
1997 Molteni C, Parrinello M. First Principles Simulations of Glucose in Aqueous Solution Mrs Proceedings. 489: 67. DOI: 10.1557/Proc-489-67  0.327
1997 Carloni P, Andreoni W, Parrinello M. Self-Assembled Peptide Nanotubes from First Principles Physical Review Letters. 79: 761-764. DOI: 10.1103/Physrevlett.79.761  0.676
1997 Stich I, Marx D, Parrinello M, Terakura K. Proton-Induced Plasticity In Hydrogen Clusters Physical Review Letters. 78: 3669-3672. DOI: 10.1103/Physrevlett.78.3669  0.621
1997 Odelius M, Bernasconi M, Parrinello M. Two Dimensional Ice Adsorbed on Mica Surface Physical Review Letters. 78: 2855-2858. DOI: 10.1103/Physrevlett.78.2855  0.31
1997 Bernasconi M, Chiarotti GL, Focher P, Parrinello M, Tosatti E. Solid-State Polymerization of Acetylene under Pressure: Ab Initio Simulation Physical Review Letters. 78: 2008-2011. DOI: 10.1103/Physrevlett.78.2008  0.317
1997 Silvestrelli PL, Alavi A, Parrinello M, Frenkel D. Structural, dynamical, electronic, and bonding properties of laser-heated silicon: Anab initiomolecular-dynamics study Physical Review B. 56: 3806-3812. DOI: 10.1103/Physrevb.56.3806  0.368
1997 Silvestrelli PL, Alavi A, Parrinello M. Electrical-conductivity calculation in ab initio simulations of metals:Application to liquid sodium Physical Review B. 55: 15515-15522. DOI: 10.1103/Physrevb.55.15515  0.354
1997 Lippert G, Hutter J, Parrinello M. A hybrid Gaussian and plane wave density functional scheme Molecular Physics. 92: 477-488. DOI: 10.1080/002689797170220  0.566
1997 Štich I, Marx D, Parrinello M, Terakura K. Protonated hydrogen clusters Journal of Chemical Physics. 107: 9482-9492. DOI: 10.1063/1.475245  0.639
1997 von Rosenvinge T, Parrinello M, Klein ML. Ab initio molecular dynamics study of polyfluoride anions The Journal of Chemical Physics. 107: 8012-8019. DOI: 10.1063/1.475064  0.484
1997 Röthlisberger U, Parrinello M. Ab initio molecular dynamics simulation of liquid hydrogen fluoride Journal of Chemical Physics. 106: 4658-4664. DOI: 10.1063/1.473988  0.385
1997 Debernardi A, Bernasconi M, Cardona M, Parrinello M. Infrared absorption in amorphous silicon from ab initio molecular dynamics Applied Physics Letters. 71: 2692-2694. DOI: 10.1063/1.120188  0.365
1997 Mohr M, Zipse H, Marx D, Parrinello M. Interaction of Alkene Radical Cations with Solvent Molecules As Described with Density Functional Theory Journal of Physical Chemistry A. 101: 8942-8948. DOI: 10.1021/Jp972344Q  0.66
1997 Rovira C, Kunc K, Hutter J, Ballone P, Parrinello M. Equilibrium Geometries and Electronic Structure of Iron-Porphyrin Complexes: A Density Functional Study Journal of Physical Chemistry A. 101: 8914-8925. DOI: 10.1021/Jp9722115  0.571
1997 Curioni A, Sprik M, Andreoni W, Schiffer H, Hutter J, Parrinello M. Density Functional Theory-Based Molecular Dynamics Simulation of Acid-Catalyzed Chemical Reactions in Liquid Trioxane Journal of the American Chemical Society. 119: 7218-7229. DOI: 10.1021/Ja970935O  0.791
1997 Parrinello M. From silicon to RNA: The coming of age of ab initio molecular dynamics Solid State Communications. 102: 107-120. DOI: 10.1016/S0038-1098(96)00723-5  0.395
1997 Silvestrelli PL, Bernasconi M, Parrinello M. Ab initio infrared spectrum of liquid water Chemical Physics Letters. 277: 478-482. DOI: 10.1016/S0009-2614(97)00930-5  0.347
1997 Marx D, Sprik M, Parrinello M. Ab initio molecular dynamics of ion solvation. The case of Be2+ in water Chemical Physics Letters. 273: 360-366. DOI: 10.1016/S0009-2614(97)00618-0  0.751
1997 Rovira C, Ballone P, Parrinello M. A density functional study of iron-porphyrin complexes Chemical Physics Letters. 271: 247-250. DOI: 10.1016/S0009-2614(97)00492-2  0.3
1997 Marx D, Parrinello M. Structure and dynamics of protonated methane: CH 5 + at finite temperatures European Physical Journal D. 41: 253-260. DOI: 10.1007/S004600050320  0.648
1996 Wengert S, Nesper R, Andreoni W, Parrinello M. Ionic Diffusion in a Ternary Superionic Conductor: An Ab Initio Molecular Dynamics Study. Physical Review Letters. 77: 5083-5085. PMID 10062710 DOI: 10.1103/Physrevlett.77.5083  0.579
1996 Silvestrelli PL, Alavi A, Parrinello M, Frenkel D. Ab Initio Molecular Dynamics Simulation Of Laser Melting Of Silicon Physical Review Letters. 77: 3149-3152. PMID 10062146 DOI: 10.1103/Physrevlett.77.3149  0.383
1996 Benoit M, Bernasconi M, Focher P, Parrinello M. New high-pressure phase of ice. Physical Review Letters. 76: 2934-2936. PMID 10060828 DOI: 10.1103/Physrevlett.76.2934  0.355
1996 Silvestrelli PL, Alavi A, Parrinello M, Frenkel D. Hot electrons and the approach to metallic behaviour in K x (KCl) 1 − x Europhysics Letters (Epl). 33: 551-556. DOI: 10.1209/Epl/I1996-00377-0  0.321
1996 Marx D, Parrinello M. The Effect of Quantum and Thermal Fluctuations on the Structure of the Floppy Molecule C2H3 Science. 271: 179-181. DOI: 10.1126/Science.271.5246.179  0.641
1996 Bernasconi M, Benoit M, Parrinello M, Chiarotti GL, Focher P, Tosatti E. Ab-initio simulation of phase transformations under pressure Physica Scripta. 1996: 98-101. DOI: 10.1088/0031-8949/1996/T66/014  0.31
1996 Sprik M, Hutter J, Parrinello M. Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals Journal of Chemical Physics. 105: 1142-1152. DOI: 10.1063/1.471957  0.732
1996 Tuckerman ME, Marx D, Klein ML, Parrinello M. Efficient and general algorithms for path integral Car–Parrinello molecular dynamics The Journal of Chemical Physics. 104: 5579-5588. DOI: 10.1063/1.471771  0.755
1996 Frank I, Marx D, Parrinello M. Structure and electronic properties of quinizarin chemisorbed on alumina The Journal of Chemical Physics. 104: 8143-8150. DOI: 10.1063/1.471490  0.649
1996 Marx D, Parrinello M. Ab Initio Path Integral Molecular Dynamics : Basic Ideas Journal of Chemical Physics. 104: 4077-4082. DOI: 10.1063/1.471221  0.662
1996 Lippert G, Hutter J, Ballone P, Parrinello M. Response Function Basis Sets: Application to Density Functional Calculations The Journal of Physical Chemistry. 100: 6231-6235. DOI: 10.1021/Jp9527766  0.575
1996 Hutter J, Carloni P, Parrinello M. Nonempirical Calculations of a Hydrated RNA Duplex Journal of the American Chemical Society. 118: 8710-8712. DOI: 10.1021/Ja9612209  0.721
1996 Marchi M, Hutter J, Parrinello M. A First Principles Investigation of the Structure of a Bacteriochlorophyll Crystal Journal of the American Chemical Society. 118: 7847-7848. DOI: 10.1021/Ja953342R  0.595
1996 Lamoen D, Parrinello M. Geometry and electronic structure of porphyrins and porphyrazines Chemical Physics Letters. 248: 309-315. DOI: 10.1016/0009-2614(95)01335-0  0.331
1996 Marx D, Fois ES, Parrinello M. Static and dynamic density functional investigation of hydrated beryllium dications International Journal of Quantum Chemistry. 57: 655-662. DOI: 10.1002/(Sici)1097-461X(1996)57:4<655::Aid-Qua12>3.0.Co;2-#  0.659
1995 Andreoni W, Giannozzi P, Parrinello M. Molecular structure and chemical bonding in K 3 C 60 and K 6 C 60 Physical Review B. 51: 2087-2097. PMID 9978952 DOI: 10.1103/Physrevb.51.2087  0.567
1995 Langel W, Parrinello M. Ab initio molecular dynamics of H2O adsorbed on solid MgO Journal of Chemical Physics. 103: 3240-3252. DOI: 10.1063/1.470256  0.362
1995 Tuckerman M, Laasonen K, Sprik M, Parrinello M. Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water Journal of Chemical Physics. 103: 150-161. DOI: 10.1063/1.469654  0.708
1995 Hutter J, Tuckerman M, Parrinello M. Integrating the Car–Parrinello equations. III. Techniques for ultrasoft pseudopotentials Journal of Chemical Physics. 102: 859-871. DOI: 10.1063/1.469201  0.659
1995 Marx D, Parrinello M. Structural quantum effects and three-centre two-electron bonding in CH+5 Nature. 375: 216-218. DOI: 10.1038/375216A0  0.629
1995 Frank I, Marx D, Parrinello M. First Principles Investigation of Quinizarin Chemisorbed on .alpha.-Al2O3 Journal of the American Chemical Society. 117: 8037-8038. DOI: 10.1021/Ja00135A031  0.571
1995 Tuckerman M, Laasonen K, Sprik M, Parrinello M. Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water The Journal of Physical Chemistry. 99: 5749-5752. DOI: 10.1021/J100016A003  0.692
1995 Carloni P, Bloechl PE, Parrinello M. Electronic structure of the Cu, Zn superoxide dismutase active site and its interactions with the substrate The Journal of Physical Chemistry. 99: 1338-1348. DOI: 10.1021/J100004A039  0.579
1995 Bernasconi M, Chiarotti GL, Focher P, Scandolo S, Tosatti E, Parrinello M. First-Principle-Constant Pressure Molecular Dynamics Journal of Physics and Chemistry of Solids. 56: 501-505. DOI: 10.1016/0022-3697(94)00228-2  0.336
1995 Tornaghi E, Andreoni W, Carloni P, Hutter J, Parrinello M. Carboplatin versus cisplatin: density functional approach to their molecular properties Chemical Physics Letters. 246: 469-474. DOI: 10.1016/0009-2614(95)01099-2  0.79
1995 Marx D, Hutter J, Parrinello M. Density functional study of small aqueous Be2+ clusters Chemical Physics Letters. 241: 457-462. DOI: 10.1016/0009-2614(95)00643-I  0.733
1995 Carloni P, Andreoni W, Hutter J, Curioni A, Giannozzi P, Parrinello M. Structure And Bonding In Cisplatin And Other Pt(Ii) Complexes Chemical Physics Letters. 234: 50-56. DOI: 10.1016/0009-2614(94)01488-H  0.779
1994 Alavi A, Kohanoff J, Parrinello M, Frenkel D. Ab initio molecular dynamics with excited electrons. Physical Review Letters. 73: 2599-2602. PMID 10057101 DOI: 10.1103/Physrevlett.73.2599  0.375
1994 Andreoni W, Giannozzi P, Parrinello M. Absence of metal clusters and appearance of new electron states in Na6C60. Physical Review Letters. 72: 848-851. PMID 10056550 DOI: 10.1103/Physrevlett.72.848  0.533
1994 Röthlisberger U, Andreoni W, Parrinello M. Structure of nanoscale silicon clusters. Physical Review Letters. 72: 665-668. PMID 10056492 DOI: 10.1103/Physrevlett.72.665  0.563
1994 Poirier DM, Knupfer M, Weaver JH, Andreoni W, Laasonen K, Parrinello M, Bethune DS, Kikuchi K, Achiba Y. Electronic and geometric structure of La C82 and C82: Theory and experiment. Physical Review B. 49: 17403-17412. PMID 10010923 DOI: 10.1103/Physrevb.49.17403  0.58
1994 Focher P, Chiarotti GL, Bernasconi M, Tosatti E, Parrinello M. Structural Phase Transformations via First-Principles Simulation Epl. 26: 345-351. DOI: 10.1209/0295-5075/26/5/005  0.376
1994 Tuckerman ME, Laasonen K, Sprik M, Parrinello M. Ab initio simulations of water and water ions Journal of Physics: Condensed Matter. 6. DOI: 10.1088/0953-8984/6/23A/010  0.679
1994 Tuckerman ME, Parrinello M. Integrating the Car–Parrinello equations. II. Multiple time scale techniques The Journal of Chemical Physics. 101: 1316-1329. DOI: 10.1063/1.467824  0.514
1994 Tuckerman ME, Parrinello M. Integrating the Car–Parrinello equations. I. Basic integration techniques The Journal of Chemical Physics. 101: 1302-1315. DOI: 10.1063/1.467823  0.522
1994 Hutter J, Parrinello M, Vogel S. Exponential transformation of molecular orbitals Journal of Chemical Physics. 101: 3862-3865. DOI: 10.1063/1.467504  0.583
1994 Curioni A, Andreoni W, Hutter J, Schiffer H, Parrinello M. Density-Functional-Theory-Based Molecular Dynamics Study of 1,3,5-Trioxane and 1,3-Dioxolane Protolysis Journal of the American Chemical Society. 116: 11251-11255. DOI: 10.1021/Ja00104A006  0.587
1994 Hutter J, Lüthi HP, Parrinello M. Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace Computational Materials Science. 2: 244-248. DOI: 10.1016/0927-0256(94)90105-8  0.559
1994 Fois ES, Sprik M, Parrinello M. Properties of supercritical water: an ab initio simulation Chemical Physics Letters. 223: 411-415. DOI: 10.1016/0009-2614(94)00494-3  0.621
1994 Onida G, Andreoni W, Kohanoff J, Parrinello M. Ab initio molecular dynamics of C70. Intramolecular vibrations and zero-point motion effects Chemical Physics Letters. 219: 1-7. DOI: 10.1016/0009-2614(94)00060-3  0.601
1994 Marx D, Parrinello M. Ab initio path-integral molecular dynamics European Physical Journal B. 95: 143-144. DOI: 10.1007/Bf01312185  0.669
1993 Lee C, Vanderbilt D, Laasonen K, Car R, Parrinello M. Ab initio studies on the structural and dynamical properties of ice. Physical Review. B, Condensed Matter. 47: 4863-4872. PMID 10006644 DOI: 10.1103/Physrevb.47.4863  0.527
1993 Gong XG, Chiarotti GL, Parrinello M, Tosatti E. Coexistence of Monatomic and Diatomic Molecular Fluid Character in Liquid Gallium Epl. 21: 469-475. DOI: 10.1209/0295-5075/21/4/015  0.313
1993 Laasonen K, Sprik M, Parrinello M, Car R. ‘‘Ab initio’’ liquid water The Journal of Chemical Physics. 99: 9080-9089. DOI: 10.1063/1.465574  0.566
1993 Iarlori S, Galli G, Gygi F, Parrinello M, Tosatti E. Reconstruction of the diamond (1 1 1) surface Physica B: Physics of Condensed Matter. 185: 539-541. DOI: 10.1016/0921-4526(93)90291-D  0.305
1993 Laasonen K, Parrinello M, Car R, Lee C, Vanderbilt D. Structures of small water clusters using gradient-corrected density functional theory Chemical Physics Letters. 207: 208-213. DOI: 10.1016/0009-2614(93)87016-V  0.541
1992 Laasonen K, Andreoni W, Parrinello M. Structural and Electronic Properties of La@C82 Science. 258: 1916-1918. PMID 17836183 DOI: 10.1126/Science.258.5090.1916  0.59
1992 Lee C, Vanderbilt D, Laasonen K, Car R, Parrinello M. Ab initio studies on high pressure phases of ice. Physical Review Letters. 69: 462-465. PMID 10046945 DOI: 10.1103/Physrevlett.69.462  0.552
1992 Galli G, Parrinello M. Large scale electronic structure calculations. Physical Review Letters. 69: 3547-3550. PMID 10046849 DOI: 10.1103/Physrevlett.69.3547  0.337
1992 Finocchi F, Galli G, Parrinello M, Bertoni CM. Microscopic struture of amorphous covalent alloys probed by ab initio molecular dynamics: SiC. Physical Review Letters. 68: 3044-3047. PMID 10045593 DOI: 10.1103/Physrevlett.68.3044  0.346
1992 Kohanoff J, Andreoni W, Parrinello M. Zero-point-motion effects on the structure of C60. Physical Review B. 46: 4371-4373. PMID 10004190 DOI: 10.1103/Physrevb.46.4371  0.563
1992 Moullet I, Andreoni W, Parrinello M. Si(111):Na: Structural and electronic properties from ab initio molecular dynamics. Physical Review B. 46: 1842-1845. PMID 10003837 DOI: 10.1103/Physrevb.46.1842  0.616
1992 Blöchl PE, Parrinello M. Adiabaticity in first-principles molecular dynamics. Physical Review B. 45: 9413-9416. PMID 10000808 DOI: 10.1103/Physrevb.45.9413  0.334
1992 Iarlori S, Galli G, Gygi F, Parrinello M, Tosatti E. Reconstruction of the diamond (111) surface Physical Review Letters. 69: 2947-2950. DOI: 10.1103/Physrevlett.69.2947  0.309
1992 Andreoni W, Gygi F, Parrinello M. Doping-induced distortions and bonding in K6C60 and Rb6C60 Physical Review Letters. 68: 823-826. DOI: 10.1103/Physrevlett.68.823  0.593
1992 Cheng A, Klein ML, Parrinello M, Sprik M. Intermolecular interactions and the nature of orientational ordering in the solid fullerenes C60 and C70 Philosophical Transactions of the Royal Society A. 341: 327-336. DOI: 10.1098/Rsta.1992.0105  0.593
1992 Moullet I, Andreoni W, Parrinello M. Alkali adsorption on Si(111) surfaces: ab initio molecular dynamics studies Surface Science. 269: 1000-1004. DOI: 10.1016/0039-6028(92)91383-M  0.562
1992 Laasonen K, Csajka F, Parrinello M. Water dimer properties in the gradient-corrected density functional theory Chemical Physics Letters. 194: 172-174. DOI: 10.1016/0009-2614(92)85529-J  0.359
1992 Andreoni W, Gygi F, Parrinello M. Impurity states in doped fullerenes: C59B and C59N Chemical Physics Letters. 190: 159-162. DOI: 10.1016/0009-2614(92)85318-5  0.575
1992 Andreoni W, Gygi F, Parrinello M. Structural and electronic properties of C70 Chemical Physics Letters. 189: 241-244. DOI: 10.1016/0009-2614(92)85132-T  0.573
1992 Kohanoff J, Andreoni W, Parrinello M. A possible new highly stable fulleride cluster: Li12C60 Chemical Physics Letters. 198: 472-477. DOI: 10.1016/0009-2614(92)80030-F  0.616
1991 Stich I, Car R, Parrinello M. Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study. Physical Review. B, Condensed Matter. 44: 4262-4274. PMID 10000074 DOI: 10.1103/Physrevb.44.4262  0.574
1991 Feuston BP, Andreoni W, Parrinello M, Clementi E. Electronic and vibrational properties of C60 at finite temperature from ab initio molecular dynamics. Physical Review B. 44: 4056-4059. PMID 10000048 DOI: 10.1103/Physrevb.44.4056  0.59
1991 Stich I, Car R, Parrinello M. Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties. Physical Review. B, Condensed Matter. 44: 11092-11104. PMID 9999229 DOI: 10.1103/Physrevb.44.11092  0.574
1991 Buda F, Chiarotti GL, Car R, Parrinello M. Structure of hydrogenated amorphous silicon from ab initio molecular dynamics. Physical Review. B, Condensed Matter. 44: 5908-5911. PMID 9998441 DOI: 10.1103/Physrevb.44.5908  0.553
1991 Ancilotto F, Selloni A, Andreoni W, Baroni S, Car R, Parrinello M. Surface phonons and dipole activity of Si(111)2 x 1 from ab initio calculations. Physical Review. B, Condensed Matter. 43: 8930-8933. PMID 9996562 DOI: 10.1103/Physrevb.43.8930  0.702
1991 Buda F, Chiarotti G, Car R, Parrinello M. Hydrogen in crystalline and amorphous silicon Physica B: Condensed Matter. 170: 98-104. DOI: 10.1557/Proc-163-383  0.537
1991 Ancilotto F, Andreoni W, Selloni A, Car R, Parrinello M. Si(111): (2 × 1) reconstruction and surface phonons from ab-initio molecular dynamics Physica Scripta. 1991: 21-25. DOI: 10.1088/0031-8949/1991/T35/004  0.75
1991 Galli G, Parrinello M. Theoretical study of molten KSi Journal of Chemical Physics. 95: 7504-7512. DOI: 10.1063/1.461376  0.364
1991 Finocchi F, Galli G, Parrinello M, Bertoni CM. Structural properties of amorphous SiC via Ab-initio molecular dynamics Journal of Non-Crystalline Solids. 137: 153-156. DOI: 10.1016/S0022-3093(05)80079-1  0.34
1990 Galli G, Martin RM, Car R, Parrinello M. Melting of diamond at high pressure. Science (New York, N.Y.). 250: 1547-9. PMID 17818281 DOI: 10.1126/Science.250.4987.1547  0.503
1990 Ancilotto F, Andreoni W, Selloni A, Car R, Parrinello M. Structural, electronic, and vibrational properties of Si(111)-2 x 1 from ab initio molecular dynamics. Physical Review Letters. 65: 3148-3151. PMID 10042793 DOI: 10.1103/Physrevlett.65.3148  0.74
1990 Zhang Q, Chiarotti G, Selloni A, Car R, Parrinello M. Atomic structure and bonding in liquid GaAs from Iab-initioP molecular dynamics. Physical Review. B, Condensed Matter. 42: 5071-5081. PMID 9996067 DOI: 10.1103/Physrevb.42.5071  0.646
1990 Galli G, Martin RM, Car R, Parrinello M. Ab initio calculation of properties of carbon in the amorphous and liquid states. Physical Review. B, Condensed Matter. 42: 7470-7482. PMID 9994892 DOI: 10.1103/Physrevb.42.7470  0.505
1990 Li X, Allen PB, Car R, Parrinello M, Broughton JQ. Liquid arsenic: Comparison of ab initio and pair-potential predictions of molecular structure. Physical Review. B, Condensed Matter. 41: 3260-3263. PMID 9994112 DOI: 10.1103/Physrevb.41.3260  0.488
1990 Buda F, Car R, Parrinello M. Thermal expansion of c-Si via ab initio molecular dynamics. Physical Review. B, Condensed Matter. 41: 1680-1683. PMID 9993888 DOI: 10.1103/Physrevb.41.1680  0.498
1990 Zhang QM, Chiarotti G, Selloni A, Car R, Parrinello M. Atomic structure and bonding in liquid GaAs Journal of Non-Crystalline Solids. 930-933. DOI: 10.1016/0022-3093(90)90678-F  0.653
1990 Xu LF, Selloni A, Parrinello M. Dipolar atoms and spin paired species in NaNaBr solutions Journal of Non-Crystalline Solids. 926-929. DOI: 10.1016/0022-3093(90)90677-E  0.51
1989 Galli G, Martin RM, Car R, Parrinello M. Carbon: The nature of the liquid state. Physical Review Letters. 63: 988-991. PMID 10041240 DOI: 10.1103/Physrevlett.63.988  0.55
1989 Buda F, Chiarotti GL, Car R, Parrinello M. Proton diffusion in crystalline silicon. Physical Review Letters. 63: 294-297. PMID 10041032 DOI: 10.1103/Physrevlett.63.294  0.511
1989 Stich I, Car R, Parrinello M. Bonding and disorder in liquid silicon. Physical Review Letters. 63: 2240-2243. PMID 10040836 DOI: 10.1103/Physrevlett.63.2240  0.457
1989 Štich I, Car R, Parrinello M, Baroni S. Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation Physical Review B. 39: 4997-5004. PMID 9948888 DOI: 10.1103/Physrevb.39.4997  0.536
1989 Fois E, Selloni A, Parrinello M. Approach to metallic behavior in metal-molten-salt solutions. Physical Review. B, Condensed Matter. 39: 4812-4815. PMID 9948863 DOI: 10.1103/Physrevb.39.4812  0.453
1989 Sorella S, Baroni S, Car R, Parrinello M. A Novel Technique for the Simulation of Interacting Fermion Systems Europhysics Letters (Epl). 8: 663-668. DOI: 10.1209/0295-5075/8/7/014  0.523
1989 Ballone P, Andreoni W, Car R, Parrinello M. Temperature and Segregation Effects in Alkali-Metal Microclusters from ab initio Molecular Dynamics Simulations Europhysics Letters (Epl). 8: 73-78. DOI: 10.1209/0295-5075/8/1/013  0.702
1989 Selloni A, Fois ES, Parrinello M, Car R. Simulation of electrons in molten salts Physica Scripta. 1989: 261-267. DOI: 10.1088/0031-8949/1989/T25/048  0.621
1989 Car R, Parrinello M. First-Principles Molecular Dynamics Simulations of Disordered Materials Europhysics News. 20: 69-72. DOI: 10.1051/Epn/19892005069  0.522
1989 Hohl D, Jones RO, Car R, Parrinello M. Energy surfaces and structure of S7O Journal of the American Chemical Society. 111: 825-828. DOI: 10.1021/Ja00185A006  0.488
1989 Parola A, Sorella S, Baroni S, Car R, Parrinello M, Tosatti E. Recent numerical results on the two dimensional Hubbard model Physica C-Superconductivity and Its Applications. 162: 771-772. DOI: 10.1016/0921-4534(89)91252-5  0.515
1989 Buda F, Chiarotti G, Štich I, Car R, Parrinello M. Ab-initio molecular-dynamics of liquid and amorphous semiconductors Journal of Non-Crystalline Solids. 114: 7-12. DOI: 10.1016/0022-3093(89)90053-7  0.578
1989 Xu L, Selloni A, Parrinello M. Dipolar atoms, spin-paired species and the anomalous behavior of NaNaBr solutions Chemical Physics Letters. 162: 27-31. DOI: 10.1016/0009-2614(89)85060-2  0.511
1988 Ballone P, Andreoni W, Car R, Parrinello M. Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations. Physical Review Letters. 60: 271-274. PMID 10038499 DOI: 10.1103/Physrevlett.60.271  0.691
1988 Li X, Allen P, Car R, Parrinello M. Properties of Liquid As: A First Principles Calculation Mrs Proceedings. 141. DOI: 10.1557/Proc-141-229  0.533
1988 Wang CZ, Parrinello M, Tosatti E, Fasolino A. Reconstruction Phase Transition of the Clean W(001) Surface Epl. 6: 43-48. DOI: 10.1209/0295-5075/6/1/008  0.314
1988 Sorella S, Tosatti E, Baroni S, Car R, Parrinello M. NUMERICAL SIMULATION OF THE 1D AND 2D HUBBARD MODELS: FERMI LIQUID BEHAVIOR AND ITS BREAKDOWN International Journal of Modern Physics B. 2: 993-1003. DOI: 10.1142/S0217979288000822  0.485
1988 Ercolessi F, Parrinello M, Tosatti E. Simulation of gold in the glue model Philosophical Magazine. 58: 213-226. DOI: 10.1080/01418618808205184  0.312
1988 Hohl D, Jones RO, Car R, Parrinello M. Structure of sulfur clusters using simulated annealing: S2to S13 The Journal of Chemical Physics. 89: 6823-6835. DOI: 10.1063/1.455356  0.552
1988 Fois ES, Selloni A, Parrinello M, Car R. Bipolarons in metal-metal halide solutions The Journal of Physical Chemistry. 92: 3268-3273. DOI: 10.1021/J100322A039  0.57
1987 Selloni A, Carnevali P, Car R, Parrinello M. Localization, hopping, and diffusion of electrons in molten salts. Physical Review Letters. 59: 823-826. PMID 10035880 DOI: 10.1103/Physrevlett.59.823  0.588
1987 Ercolessi F, Bartolini A, Garofalo M, Parrinello M, Tosatti E. Molecular Dynamics Studies of Gold Surfaces Physica Scripta. 1987: 399-404. DOI: 10.1088/0031-8949/1987/T19B/013  0.329
1987 Selloni A, Car R, Parrinello M, Carnevali P. Electron pairing in dilute liquid metal-metal halide solutions The Journal of Physical Chemistry. 91: 4947-4949. DOI: 10.1021/J100303A013  0.62
1987 Car R, Parrinello M. The unified approach to density functional and molecular dynamics in real space Solid State Communications. 62: 403-405. DOI: 10.1016/0038-1098(87)91043-X  0.513
1987 Hohl D, Jones R, Car R, Parrinello M. The structure of selenium clusters — Se3 TO Se8 Chemical Physics Letters. 139: 540-545. DOI: 10.1016/0009-2614(87)87339-6  0.561
1986 Brańka A, Parrinello M. Free energy evaluation in the canonical molecular dynamics ensemble Molecular Physics. 58: 989-993. DOI: 10.1080/00268978600101731  0.373
1986 Ercolessi F, Parrinello M, Tosatti E. Au(100) reconstruction in the glue model Surface Science. 177: 314-328. DOI: 10.1016/0039-6028(86)90141-X  0.304
1985 Car R, Parrinello M. Unified Approach for Molecular Dynamics and Density-Functional Theory Physical Review Letters. 55: 2471-2474. PMID 10032153 DOI: 10.1103/Physrevlett.55.2471  0.558
1983 Parrinello M, Rahman A, Vashishta P. Structural transitions in superionic conductors Physical Review Letters. 50: 1073-1076. DOI: 10.1103/Physrevlett.50.1073  0.339
1981 Parrinello M, Rahman A. Polymorphic transitions in single crystals: A new molecular dynamics method Journal of Applied Physics. 52: 7182-7190. DOI: 10.1063/1.328693  0.348
1981 Parrinello M, Rahman A. Polymorphic Transitions In Alkali Halides, A Molecular Dynamics Study Le Journal De Physique Colloques. 42. DOI: 10.1051/Jphyscol:19816149  0.32
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