Michele Parrinello - Publications

Affiliations: 
Chemistry and Applied Biosciences Eidgenössische Technische Hochschule Zürich, Zürich, ZH, Switzerland 
Website:
http://www.rgp.ethz.ch/

500 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  1
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  1
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  1
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  1
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  1
2021 Invernizzi M, Parrinello M. Correction to "Rethinking Metadynamics: From Bias Potentials to Probability Distributions". The Journal of Physical Chemistry Letters. 912. PMID 33439651 DOI: 10.1021/acs.jpclett.0c03541  1
2021 Rizzi V, Bonati L, Ansari N, Parrinello M. The role of water in host-guest interaction. Nature Communications. 12: 93. PMID 33397926 DOI: 10.1038/s41467-020-20310-0  1
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  1
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  1
2020 Mandelli D, Hirshberg B, Parrinello M. Metadynamics of Paths. Physical Review Letters. 125: 026001. PMID 32701329 DOI: 10.1103/Physrevlett.125.026001  1
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  0.01
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  1
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  1
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  1
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  1
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  1
2020 Koopman-Verhoeff ME, Mulder RH, Saletin JM, Reiss I, van der Horst GTJ, Felix JF, Carskadon MA, Tiemeier H, Cecil CAM. Genome-wide DNA methylation patterns associated with sleep and mental health in children: a population-based study. Journal of Child Psychology and Psychiatry, and Allied Disciplines. PMID 32361995 DOI: 10.1111/jcpp.13252  0.01
2020 Frederic F, Soraya B, Anne-Sophie A, Aurelie A, David A. Gender-related differences in the facial aging of Caucasian French subjects and their relations with perceived ages and tiredness. Journal of Cosmetic Dermatology. PMID 32315489 DOI: 10.1111/jocd.13446  0.01
2020 Polino D, Grifoni E, Rousseau R, Parrinello M, Glezakou VA. How Collective Phenomena Impact CO Reactivity and Speciation in Different Media. The Journal of Physical Chemistry. A. PMID 32302131 DOI: 10.1021/Acs.Jpca.9B11744  1
2020 Bonati L, Rizzi V, Parrinello M. Data-Driven Collective Variables for Enhanced Sampling. The Journal of Physical Chemistry Letters. 2998-3004. PMID 32239945 DOI: 10.1021/Acs.Jpclett.0C00535  1
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  1
2020 Ahlawat P, Dar MI, Piaggi PM, Grätzel M, Parrinello M, Rothlisberger U. Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution Chemistry of Materials. 32: 529-536. DOI: 10.1021/Acs.Chemmater.9B04259  1
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  1
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  1
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  1
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  1
2019 Villarino NF, Lopez CM, Sams RA, Bayly WM. Pharmacokinetics of furosemide in thoroughbred horses subjected to supramaximal treadmill exercise with and without controlled access to water. Bmc Veterinary Research. 15: 275. PMID 31375096 DOI: 10.1186/s12917-019-2017-3  0.01
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.01
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2018 Runeson J, Nava M, Parrinello M. Quantum Symmetry from Enhanced Sampling Methods. Physical Review Letters. 121: 140602. PMID 30339452 DOI: 10.1103/Physrevlett.121.140602  0.01
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2017 Jagannath V, Brotzakis ZF, Parrinello M, Walitza S, Grünblatt E. Controversial Effects of D-Amino Acid Oxidase Activator (DAOA)/G72 on D-Amino Acid Oxidase (DAO) Activity in Human Neuronal, Astrocyte and Kidney Cell Lines: The N-methyl D-aspartate (NMDA) Receptor Hypofunction Point of View. Frontiers in Molecular Neuroscience. 10: 342. PMID 29114206 DOI: 10.3389/Fnmol.2017.00342  1
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  1
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  1
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  1
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  1
2017 Caldarulo E, Barducci A, Wüthrich K, Parrinello M. Prion protein β2-α2 loop conformational landscape. Proceedings of the National Academy of Sciences of the United States of America. PMID 28827331 DOI: 10.1073/Pnas.1712155114  1
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  1
2017 Bartl J, Palazzesi F, Parrinello M, Leif H, Riederer P, Walitza S, Grünblatt E. The impact of methylphenidate and its enantiomers on dopamine synthesis and metabolism in vitro. Progress in Neuro-Psychopharmacology & Biological Psychiatry. PMID 28690202 DOI: 10.1016/J.Pnpbp.2017.07.002  1
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  1
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  1
2017 Moraca F, Amato J, Ortuso F, Artese A, Pagano B, Novellino E, Alcaro S, Parrinello M, Limongelli V. Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations. Proceedings of the National Academy of Sciences of the United States of America. PMID 28232513 DOI: 10.1073/Pnas.1612627114  1
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  1
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  1
2017 Wei H, Chang H, Zheng L, Lin S, Chen Y, Tian H, Zhao J, Chen Y, Cai H, Gu X, Murugan K. Identification and expression profiling of pheromone biosynthesis activating neuropeptide in Chlumetia transversa (Walker). Pesticide Biochemistry and Physiology. 135: 89-96. PMID 28043337 DOI: 10.1016/j.pestbp.2016.05.005  0.01
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  1
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  1
2016 Nava M, Palazzesi F, Perego C, Parrinello M. Dimer Metadynamics. Journal of Chemical Theory and Computation. PMID 28005387 DOI: 10.1021/acs.jctc.6b00691  1
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  1
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  1
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  1
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  1
2016 Piaggi PM, Valsson O, Parrinello M. A variational approach to nucleation simulation. Faraday Discussions. PMID 27752683 DOI: 10.1039/C6Fd00127K  1
2016 Bellucci L, Ardèvol A, Parrinello M, Lutz H, Lu H, Weidner T, Corni S. The interaction with gold suppresses fiber-like conformations of the amyloid β (16-22) peptide. Nanoscale. PMID 27064268 DOI: 10.1039/C6Nr01539E  1
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  1
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  1
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  1
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  1
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  1
2016 Bon M, Laino T, Curioni A, Parrinello M. Characterization of Vanadium Species in Mixed Chloride–Sulfate Solutions: An Ab Initio Metadynamics Study Journal of Physical Chemistry C. 120: 10791-10798. DOI: 10.1021/Acs.Jpcc.6B02642  1
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  1
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  1
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  1
2015 Valsson O, Parrinello M. Well-Tempered Variational Approach to Enhanced Sampling. Journal of Chemical Theory and Computation. 11: 1996-2002. PMID 26574405 DOI: 10.1021/Acs.Jctc.5B00076  1
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  1
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  1
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  1
2015 Abgrall S, Rachas A, Tourret J, Isnard-Bagnis C, Billaud E, Tattevin P, Costagliola D, Guiguet M, Durieux P. A Multifaceted Intervention Designed to Improve Medical Management of Moderate to Advanced Chronic Kidney Disease in HIV-Infected Patients: A Cluster Randomized Trial. Clinical Infectious Diseases : An Official Publication of the Infectious Diseases Society of America. 61: 375-84. PMID 25904366 DOI: 10.1093/Cid/Civ310  1
2015 Chéret A, Bacchus-Souffan C, Avettand-Fenoël V, Mélard A, Nembot G, Blanc C, Samri A, Sáez-Cirión A, Hocqueloux L, Lascoux-Combe C, Allavena C, Goujard C, Valantin MA, Leplatois A, Meyer L, et al. Combined ART started during acute HIV infection protects central memory CD4+ T cells and can induce remission. The Journal of Antimicrobial Chemotherapy. 70: 2108-20. PMID 25900157 DOI: 10.1093/jac/dkv084  1
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  1
2015 Giberti F, Salvalaglio M, Parrinello M. Metadynamics studies of crystal nucleation. Iucrj. 2: 256-66. PMID 25866662 DOI: 10.1107/S2052252514027626  1
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  1
2015 Formoso E, Limongelli V, Parrinello M. Energetics and structural characterization of the large-scale functional motion of adenylate kinase. Scientific Reports. 5: 8425. PMID 25672826 DOI: 10.1038/Srep08425  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2015 Salvalaglio M, Mazzotti M, Parrinello M. Urea homogeneous nucleation mechanism is solvent dependent Faraday Discussions. 179: 291-307. DOI: 10.1039/c4fd00235k  1
2015 Formoso E, Limongelli V, Parrinello M. Energetics and structural characterization of the large-scale functional motion of Adenylate Kinase Scientific Reports. 5: 8425. DOI: 10.1038/srep08425  1
2015 Polino D, Parrinello M. Combustion chemistry via metadynamics: Benzyl decomposition revisited Journal of Physical Chemistry A. 119: 978-989. DOI: 10.1021/jp5118807  1
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  1
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  1
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  1
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  1
2015 Valsson O, Parrinello M. Well-tempered variational approach to enhanced sampling Journal of Chemical Theory and Computation. 11: 1996-2002. DOI: 10.1021/acs.jctc.5b00076  1
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  1
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  1
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  1
2014 Cerofolini L, Amato J, Giachetti A, Limongelli V, Novellino E, Parrinello M, Fragai M, Randazzo A, Luchinat C. G-triplex structure and formation propensity. Nucleic Acids Research. 42: 13393-404. PMID 25378342 DOI: 10.1093/Nar/Gku1084  1
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  1
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  1
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  1
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  1
2014 Di Leva FS, Novellino E, Cavalli A, Parrinello M, Limongelli V. Mechanistic insight into ligand binding to G-quadruplex DNA Nucleic Acids Research. 42: 5447-5455. PMID 24753420 DOI: 10.1093/Nar/Gku247  1
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  1
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  1
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  1
2014 Cerofolini L, Fragai M, Giachetti A, Limongelli V, Luchinat C, Novellino E, Parrinello M, Randazzo A. Solution structure of the G-triplex truncated-TBA Journal of Back and Musculoskeletal Rehabilitation. DOI: 10.13018/Bmr19784  1
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  1
2014 Valsson O, Parrinello M. Variational approach to enhanced sampling and free energy calculations Physical Review Letters. 113. DOI: 10.1103/PhysRevLett.113.090601  1
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  1
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  1
2014 Cerofolini L, Amato J, Giachetti A, Limongelli V, Novellino E, Parrinello M, Fragai M, Randazzo A, Luchinat C. G-triplex structure and formation propensity Nucleic Acids Research. 42: 13393-13404. DOI: 10.1093/nar/gku1084  1
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  1
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: 3626-3633. DOI: 10.1021/ct500441q  1
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  1
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  1
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  1
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  1
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  1
2013 Tiwary P, Parrinello M. From metadynamics to dynamics. Physical Review Letters. 111: 230602. PMID 24476246 DOI: 10.1103/Physrevlett.111.230602  1
2013 Cheng H, Hong W, Wang X, Hu X. Diffusion tensor imaging findings associated with cognitive performance in hydrocephalus patients. Saudi Medical Journal. 34: 1299-301. PMID 24343473  0.01
2013 Meena S, Singla A, Chowdhury B. Making advanced trauma life support more effective. Saudi Medical Journal. 34: 1121-2. PMID 24343460  0.01
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  1
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  1
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  1
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  1
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  1
2013 Limongelli V, Bonomi M, Parrinello M. Funnel metadynamics as accurate binding free-energy method Proceedings of the National Academy of Sciences of the United States of America. 110: 6358-6363. PMID 23553839 DOI: 10.1073/Pnas.1303186110  1
2013 Limongelli V, De Tito S, Cerofolini L, Fragai M, Pagano B, Trotta R, Cosconati S, Marinelli L, Novellino E, Bertini I, Randazzo A, Luchinat C, Parrinello M. The G-triplex DNA. Angewandte Chemie (International Ed. in English). 52: 2269-73. PMID 23335456 DOI: 10.1002/Anie.201206522  1
2013 Tiwary P, Parrinello M. From metadynamics to dynamics Physical Review Letters. 111. DOI: 10.1103/PhysRevLett.111.230602  1
2013 Caravati S, Sosso GC, Bernasconi M, Parrinello M. Erratum: Density functional simulations of hexagonal Ge 2 Sb 2 Te 5 at high pressure [Phys. Rev. B 87, 094117 (2013)] Physical Review B. 88: 19903. DOI: 10.1103/Physrevb.88.019903  1
2013 Caravati S, Sosso GC, Bernasconi M, Parrinello M. Density functional simulations of hexagonal Ge2Sb 2Te5 at high pressure Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.094117  1
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  1
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  1
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: 5267-5276. DOI: 10.1021/ct400859f  1
2013 Giberti F, Tribello GA, Parrinello M. Transient polymorphism in NaCl Journal of Chemical Theory and Computation. 9: 2526-2530. DOI: 10.1021/ct4002027  1
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  1
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  1
2013 Vetter T, Salvalalglio M, Mazzotti M, Parrinello M. Prediction of crystal habits of urea using molecular dynamics simulations and comparision to experimental results Engineering Sciences and Fundamentals 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 2: 1049-1050.  1
2013 Vetter T, Salvalalglio M, Mazzotti M, Parrinello M. Prediction of crystal habits of urea using molecular dynamics simulations and comparision to experimental results Engineering Sciences and Fundamentals 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 2: 1049-1050.  1
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  1
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  1
2012 Parrinello MC. Prevention of metabolic syndrome from atypical antipsychotic medications: Applying rogers' diffusion of innovations model in clinical practice Journal of Psychosocial Nursing and Mental Health Services. 50: 36-44. PMID 23457716 DOI: 10.3928/02793695-20121107-02  1
2012 Bakhsh ZT, Mansour AY, Mensah EK, Croke KG, Drummond JL, Koerber A. Factors affecting the internal brain drain of Saudi healthcare professionals. Saudi Medical Journal. 33: 1285-9. PMID 23232675  0.01
2012 Albarrak AM, Stephens GM, Hewson R, Memish ZA. Recovery from severe novel coronavirus infection. Saudi Medical Journal. 33: 1265-9. PMID 23232672  0.01
2012 Breton G, Bourgarit A, Pavy S, Bonnet D, Martinez V, Duval X, Longuet P, Abgrall S, Simon A, Leport C. Treatment for tuberculosis-associated immune reconstitution inflammatory syndrome in 34 HIV-infected patients. The International Journal of Tuberculosis and Lung Disease : the Official Journal of the International Union Against Tuberculosis and Lung Disease. 16: 1365-70. PMID 23107635 DOI: 10.5588/ijtld.11.0693  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Limongelli V, Marinelli L, Cosconati S, La Motta C, Sartini S, Mugnaini L, Da Settimo F, Novellino E, Parrinello M. Sampling protein motion and solvent effect during ligand binding. Proceedings of the National Academy of Sciences of the United States of America. 109: 1467-72. PMID 22238423 DOI: 10.1073/Pnas.1112181108  1
2012 Grazioso G, Limongelli V, Branduardi D, Novellino E, De Micheli C, Cavalli A, Parrinello M. Investigating the mechanism of substrate uptake and release in the glutamate transporter homologue Glt(Ph) through metadynamics simulations. Journal of the American Chemical Society. 134: 453-63. PMID 22092197 DOI: 10.1021/Ja208485W  1
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  1
2012 Verdolino V, Baldini L, Palazzesi F, Giberti F, Parrinello M. Combined computational and experimental NMR study of calix[4]arene derivatives Journal of Physical Chemistry C. 116: 23441-23452. DOI: 10.1021/Jp307895X  1
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  1
2012 Miceli G, Cucinotta CS, Bernasconi M, Parrinello M. Correction to “First Principles Study of the LiNH2/Li2NH Transformation” Journal of Physical Chemistry C. 116: 2645-2645. DOI: 10.1021/Jp212061S  1
2012 Branduardi D, Bussi G, Parrinello M. Metadynamics with adaptive gaussians Journal of Chemical Theory and Computation. 8: 2247-2254. DOI: 10.1021/ct3002464  1
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  1
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  1
2011 Cucinotta CS, Bernasconi M, Parrinello M. Hydrogen oxidation reaction at the Ni/YSZ anode of solid oxide fuel cells from first principles. Physical Review Letters. 107: 206103. PMID 22181748 DOI: 10.1103/Physrevlett.107.206103  1
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  1
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  1
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  1
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  1
2011 Grasso GI, Arena G, Bellia F, MacCarrone G, Parrinello M, Pietropaolo A, Vecchio G, Rizzarelli E. Intramolecular weak interactions in the thermodynamic stereoselectivity of copper(II) complexes with carnosine-trehalose conjugates Chemistry - a European Journal. 17: 9448-9455. PMID 21732434 DOI: 10.1002/Chem.201100313  1
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  1
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  1
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  1
2011 Pietropaolo A, Parrinello M. A quantitative measure of chirality inside nucleic acid databank Chirality. 23: 534-542. PMID 21618614 DOI: 10.1002/Chir.20961  1
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  1
2011 Cucinotta CS, Bernasconi M, Parrinello M. Hydrogen oxidation reaction at the Ni/YSZ anode of solid oxide fuel cells from first principles Physical Review Letters. 107. DOI: 10.1103/PhysRevLett.107.206103  1
2011 Mazzarello R, Caravati S, Angioletti-Uberti S, Bernasconi M, Parrinello M. Erratum: Signature of Tetrahedral Ge in the Raman Spectrum of Amorphous Phase-Change Materials [Phys. Rev. Lett. 104, 085503 (2010)] Physical Review Letters. 107: 39902. DOI: 10.1103/Physrevlett.107.039902  1
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  1
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  1
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  1
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  1
2011 Tribello GA, Cuny J, Eshet H, Parrinello M. Exploring the free energy surfaces of clusters using reconnaissance metadynamics Journal of Chemical Physics. 135. DOI: 10.1063/1.3628676  1
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  1
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  1
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. DOI: 10.1021/ct200208h  1
2011 Yeung HHM, Kosa M, Parrinello M, Forster PM, Cheetham AK. Structural diversity and energetics in anhydrous lithium tartrates: Experimental and computational studies of novel chiral polymorphs and their racemic and meso analogues Crystal Growth and Design. 11: 221-230. DOI: 10.1021/Cg101170K  1
2010 Caravati S, Bernasconi M, Parrinello M. First principles study of the optical contrast in phase change materials. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 315801. PMID 21399368 DOI: 10.1088/0953-8984/22/31/315801  1
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  1
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  1
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  1
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  1
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  1
2010 Parrinello M. A method to break all barriers. Interview by Fabio Pulizzi. Nature Materials. 9: 693-4. PMID 20733600 DOI: 10.1038/Nmat2833  0.01
2010 Metzler RA, Tribello GA, Parrinello M, Gilbert PU. Asprich peptides are occluded in calcite and permanently disorder biomineral crystals. Journal of the American Chemical Society. 132: 11585-91. PMID 20677733 DOI: 10.1021/Ja103089R  1
2010 Prakash MK, Barducci A, Parrinello M. Probing the mechanism of pH-induced large-scale conformational changes in dengue virus envelope protein using atomistic simulations. Biophysical Journal. 99: 588-94. PMID 20643078 DOI: 10.1016/J.Bpj.2010.04.024  1
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  1
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  1
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  1
2010 Limongelli V, Bonomi M, Marinelli L, Gervasio FL, Cavalli A, Novellino E, Parrinello M. Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition. Proceedings of the National Academy of Sciences of the United States of America. 107: 5411-6. PMID 20215464 DOI: 10.1073/Pnas.0913377107  1
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  1
2010 Sellier P, Schnepf N, Jarrin I, Mazeron MC, Simoneau G, Parrinello M, Evans J, Lafuente-Lafuente C. Description of liver disease in a cohort of HIV/HBV coinfected patients. Journal of Clinical Virology : the Official Publication of the Pan American Society For Clinical Virology. 47: 13-7. PMID 19897410 DOI: 10.1016/j.jcv.2009.10.010  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2010 Kosa M, Tan JC, Merrill CA, Krack M, Cheetham AK, Parrinello M. Cover picture Chemphyschem. 11: 2269. DOI: 10.1002/Cphc.201090053  1
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  0.12
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  0.04
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  1
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  1
2009 Appelhans LN, Kosa M, Radha AV, Simoncic P, Navrotsky A, Parrinello M, Cheetham AK. Phase selection and energetics in chiral alkaline Earth tartrates and their racemic and meso analogues: synthetic, structural, computational, and calorimetric studies. Journal of the American Chemical Society. 131: 15375-86. PMID 19795897 DOI: 10.1021/Ja905690T  1
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  1
2009 Bourgarit A, Carcelain G, Samri A, Parizot C, Lafaurie M, Abgrall S, Delcey V, Vicaut E, Sereni D, Autran B, Béglé AM, Besse F, Bollens D, Bouchaud O, Bursachi P, ... ... Parrinello M, et al. Tuberculosis-associated immune restoration syndrome in HIV-1-infected patients involves tuberculin-specific CD4 Th1 cells and KIR-negative γδ T cells Journal of Immunology. 183: 3915-3923. PMID 19726768 DOI: 10.4049/jimmunol.0804020  1
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  1
2009 Deris ZZ, Hasan H, Sulaiman SA, Wahab MS, Naing NN, Othman NH. Preference of treatment facilities among Malaysian Hajj pilgrims for acute respiratory symptoms. Saudi Medical Journal. 30: 1103-4. PMID 19668898  0.01
2009 Abdul-Wahab A, Janahi IA, Abdel-Rahman MO. Sweat chloride concentration in cystic fibrosis patients with cystic fibrosis trans-membrane conductance regulator I1234V mutation. Saudi Medical Journal. 30: 1101-2. PMID 19668897  0.01
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  1
2009 Tribello GA, Bruneval F, Liew C, Parrinello M. A molecular dynamics study of the early stages of calcium carbonate growth. The Journal of Physical Chemistry. B. 113: 11680-7. PMID 19650654 DOI: 10.1021/Jp902606X  1
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  1
2009 Alotaibi HM. An unusual association of recurrent pyogenic granuloma on nevus flammeus in a patient with Von Recklinghausen's disease. Saudi Medical Journal. 30: 844-6. PMID 19526173  0.01
2009 Hanif G, Ali SI, Shahid A, Rehman F, Mirza U. Role of biopsy in pediatric lymphadenopathy. Saudi Medical Journal. 30: 798-802. PMID 19526163  0.01
2009 Al B, Yildirim C, Zengin S, Cavdar M, Togun I. The effect of chronic carbon-monoxide exposure on the peak expiratory flow values of grill-kebab chefs. Saudi Medical Journal. 30: 788-92. PMID 19526161  0.01
2009 Gökçe BM, Karabiyik L, Karadenizli Y. Hypotensive anesthesia with esmolol. Assessment of hemodynamics, consumption of anesthetic drugs, and recovery. Saudi Medical Journal. 30: 771-7. PMID 19526158  0.01
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  1
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  1
2009 Tribello GA, Liew C, Parrinello M. Binding of calcium and carbonate to polyacrylates. The Journal of Physical Chemistry. B. 113: 7081-5. PMID 19400592 DOI: 10.1021/Jp900283D  1
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  1
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  1
2009 D'Ancona G, Parrinello M, Santise G, Biondo D, Pirone F, Sciacca S, Turrisi M, Arcadipane A, Pilato M. Intraoperative validation of a new system for invasive continuous cardiac output measurement. Intensive Care Medicine. 35: 943-7. PMID 19183944 DOI: 10.1007/s00134-009-1422-7  1
2009 D'Ancona G, Bartolozzi F, Bogers AJ, Pilato M, Parrinello M, Kappetein AP. Intraoperative graft patency verification in coronary artery surgery: modern diagnostic tools. Journal of Cardiothoracic and Vascular Anesthesia. 23: 232-8. PMID 19167909 DOI: 10.1053/j.jvca.2008.11.008  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2008 Eshet H, Bruneval F, Parrinello M. New Lennard-Jones metastable phase. The Journal of Chemical Physics. 129: 026101. PMID 18624562 DOI: 10.1063/1.2953327  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2008 Petraglio G, Bartolini M, Branduardi D, Andrisano V, Recanatini M, Gervasio FL, Cavalli A, Parrinello M. The role of Li+, Na+, and K+ in the ligand binding inside the human acetylcholinesterase gorge. Proteins. 70: 779-85. PMID 17729290 DOI: 10.1002/Prot.21560  1
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  1
2008 Kosa M, Krack M, Cheetham AK, Parrinello M. Modeling the hydrogen storage materials with exposed M2+ coordination sites Journal of Physical Chemistry C. 112: 16171-16173. DOI: 10.1021/Jp806394G  1
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  1
2008 Parrinello M, Tosi MP. Electron correlations and plasmon dispersion in metals Il Nuovo Cimento B. 12: 155-167. DOI: 10.1007/Bf02895570  1
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  1
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  1
2008 Pfaendtner J, Branduardi D, Parrinello M, Voth GA. Multiscale investigation of nucleotide effects in actin structures Aiche Annual Meeting, Conference Proceedings 1
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  1
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  1
2007 Mantz YA, Gervasio FL, Laino T, Parrinello M. Solvent effects on charge spatial extent in DNA and implications for transfer. Physical Review Letters. 99: 058104. PMID 17930798 DOI: 10.1103/Physrevlett.99.058104  1
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  1
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  1
2007 Shamay ES, Buch V, Parrinello M, Richmond GL. At the water's edge: nitric acid as a weak acid. Journal of the American Chemical Society. 129: 12910-1. PMID 17915872 DOI: 10.1021/Ja074811F  1
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  1
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  1
2007 Bonomi M, Gervasio FL, Tiana G, Provasi D, Broglia RA, Parrinello M. Insight into the folding inhibition of the HIV-1 protease by a small peptide. Biophysical Journal. 93: 2813-21. PMID 17573430 DOI: 10.1529/Biophysj.107.106369  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2007 Krajewski FR, Parrinello M. Linear scaling electronic structure Monte Carlo method for metals Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.235108  1
2007 Stirling A, Bernasconi M, Parrinello M. Defective pyrite (100) surface: An ab initio study Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.165406  1
2007 Boero M, Gervasio FL, Parrinello M. Charge localisation and hopping in DNA Molecular Simulation. 33: 57-60. DOI: 10.1080/08927020601052849  1
2007 Cavalli A, Berteotti A, Branduardi D, Gervasio FL, Recanatini M, Parrinello M. Protein conformational plasticity: The "off-on" switching movement in CDK5 Aip Conference Proceedings. 963: 598. DOI: 10.1063/1.2836152  1
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  1
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  1
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  1
2007 Rodríguez-Fortea A, Iannuzzi M, Parrinello M. Ab initio molecular dynamics study of heterogeneous nitric acid decomposition reactions on graphite surfaces Journal of Physical Chemistry C. 111: 2251-2258. DOI: 10.1021/Jp066581H  1
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  1
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  1
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  1
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  1
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  1
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  1
2006 Gervasio FL, Boero M, Parrinello M. Double proton coupled charge transfer in DNA. Angewandte Chemie (International Ed. in English). 45: 5606-9. PMID 16888729 DOI: 10.1002/Anie.200602106  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2006 Barducci A, Chelli R, Procacci P, Schettino V, Gervasio FL, Parrinello M. Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfolding. Journal of the American Chemical Society. 128: 2705-10. PMID 16492057 DOI: 10.1021/Ja057076L  1
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  1
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  0.08
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  1
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  1
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  1
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  1
2006 Laio A, Parrinello M. Computing free energies and accelerating rare events with metadynamics Lecture Notes in Physics. 703: 315-347. DOI: 10.1007/3-540-35273-2_9  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2005 Branduardi D, Gervasio FL, Cavalli A, Recanatini M, Parrinello M. The role of the peripheral anionic site and cation-pi interactions in the ligand penetration of the human AChE gorge. Journal of the American Chemical Society. 127: 9147-55. PMID 15969593 DOI: 10.1021/Ja0512780  1
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  1
2005 Raiteri P, Martonák R, Parrinello M. Exploring polymorphism: the case of benzene. Angewandte Chemie (International Ed. in English). 44: 3769-73. PMID 15887199 DOI: 10.1002/Anie.200462760  1
2005 Al-Waili NS, Butler G, Abdullah M, Qazi SA. Hyperbaric medicine for necrotizing fasciitis. Saudi Medical Journal. 26: 163-4; author reply . PMID 15756386  0.01
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  1
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  1
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  1
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  1
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  1
2005 Krajewski FR, Parrinello M. Stochastic linear scaling for metals and nonmetals Physical Review B. 71: 233105. DOI: 10.1103/Physrevb.71.233105  1
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  1
2005 Devlin J, Severson M, Mohamed F, Sadlej J, Buch V, Parrinello M. Experimental and computational study of isotopic effects within the Zundel ion Chemical Physics Letters. 408: 439-444. DOI: 10.1016/J.Cplett.2005.04.087  0.01
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  1
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  0.04
2005 Raiteri P, Martoňák R, Parrinello M. Vorhersage polymorpher Strukturen: der Fall Benzol Angewandte Chemie. 117: 3835-3839. DOI: 10.1002/Ange.200462760  1
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  1
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  1
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  1
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  1
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  1
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  0.01
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  1
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  1
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  1
2004 Iannuzzi M, Parrinello M. Proton transfer in heterocycle crystals Physical Review Letters. 93: 025901-1. DOI: 10.1103/Physrevlett.93.025901  1
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  1
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  1
2004 Churakov SV, Iannuzzi M, Parrinello M. Ab initio study of dehydroxylation-carbonation reaction on brucite surface Journal of Physical Chemistry B. 108: 11567-11574. DOI: 10.1021/Jp037935X  1
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  0.01
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  1
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  0.32
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  1
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  1
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  1
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  0.24
2003 Passerone D, Parrinello M. Passerone and Parrinello Reply: Physical Review Letters. 90. DOI: 10.1103/Physrevlett.90.089802  0.04
2003 Stirling A, Bernasconi M, Parrinello M. Ab initio simulation of H2S adsorption on the (100) surface of pyrite Journal of Chemical Physics. 119: 4934-4939. DOI: 10.1063/1.1595632  1
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  1
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  1
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  0.08
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  1
2003 Gervasio FL, Schettino V, Mangani S, Krack M, Carloni P, Parrinello M. Influence of Outer-Shell Metal Ligands on the Structural and Electronic Properties of Horse Liver Alcohol Dehydrogenase Zinc Active Site The Journal of Physical Chemistry B. 107: 6886-6892. DOI: 10.1021/Jp027567H  0.01
2003 Becher M, Haluska M, Hirscher M, Quintel A, Skakalova V, Dettlaff-Weglikovska U, Chen X, Hulman M, Choi Y, Roth S, Meregalli V, Parrinello M, Ströbel R, Jörissen L, Kappes MM, et al. Hydrogen storage in carbon nanotubes Comptes Rendus Physique. 4: 1055-1062. DOI: 10.1016/S1631-0705(03)00107-5  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.4
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  0.01
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  0.08
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  1
2002 Iannuzzi M, Parrinello M. Wave-function localization in reciprocal space Physical Review B. 66: 155209. DOI: 10.1103/Physrevb.66.155209  1
2002 Boero M, Parrinello M, Terakura K, Weiss H. Car—Parrinello study of Ziegler—Natta heterogeneous catalysis: stability and destabilization problems of the active site models Molecular Physics. 100: 2935-2940. DOI: 10.1080/00268970110109899  1
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  1
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  1
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  1
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  1
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  1
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  0.01
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  1
2002 Sebastiani D, Parrinello M. Cover Picture: ChemPhysChem 8/2002 Chemphyschem. 3: 643-643. DOI: 10.1002/1439-7641(20020816)3:8<643::Aid-Cphc643>3.0.Co;2-7  1
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  1
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  0.2
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  1
2001 Rovira C, Schulze B, Eichinger M, Evanseck JD, Parrinello M. Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: A QM/MM density functional study Biophysical Journal. 81: 435-445. PMID 11423426 DOI: 10.1016/S0006-3495(01)75711-6  1
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  1
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  1
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  1
2001 Mortensen JJ, Parrinello M. Localized non-orthogonal orbitals in silicon Journal of Physics: Condensed Matter. 13: 5731-5741. DOI: 10.1088/0953-8984/13/25/301  1
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  1
2001 Boero M, Terakura K, Ikeshoji T, Liew CC, Parrinello M. Water at supercritical conditions: A first principles study Journal of Chemical Physics. 115: 2219-2227. DOI: 10.1063/1.1379767  1
2001 Filippone F, Meloni S, Parrinello M. A novel implicit Newton-Raphson geometry optimization method for density functional theory calculations Journal of Chemical Physics. 115: 636-642. DOI: 10.1063/1.1377877  1
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  1
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  0.01
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  1
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  0.01
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  1
2001 Boero M, Parrinello M, Weiss H, Hüffer S. A First Principles Exploration of a Variety of Active Surfaces and Catalytic Sites in Ziegler−Natta Heterogeneous Catalysis The Journal of Physical Chemistry A. 105: 5096-5105. DOI: 10.1021/Jp010780D  0.08
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  1
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  0.01
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  1
2001 Meregalli V, Parrinello M. An anomalous alloy: YxSi1−x Solid State Communications. 117: 441-444. DOI: 10.1016/S0038-1098(00)00473-7  1
2001 Filippone F, Parrinello M. Vibrational analysis from linear response theory Chemical Physics Letters. 345: 179-182. DOI: 10.1016/S0009-2614(01)00843-0  1
2001 Meregalli V, Parrinello M. Review of theoretical calculations of hydrogen storage in carbon-based materials Applied Physics A. 72: 143-146. DOI: 10.1007/S003390100789  1
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  0.04
2001 Weiss H, Boero M, Parrinello M. Car-parrinello molecular dynamics investigation of active surfaces and Ti catalytic sites in Ziegler-Natta heterogeneous catalysis Macromolecular Symposia. 173: 137-148. DOI: 10.1002/1521-3900(200108)173:1<137::Aid-Masy137>3.0.Co;2-Q  0.01
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  1
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  1
2000 Ceresoli D, Bernasconi M, Iarlori S, Parrinello M, Tosatti E. Two-Membered Silicon Rings on the Dehydroxylated Surface of Silica Physical Review Letters. 84: 3887-3890. PMID 11019231 DOI: 10.1103/Physrevlett.84.3887  1
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  1
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  1
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  0.4
2000 Rovira C, Parrinello M. Harmonic and anharmonic dynamics of Fe-CO and Fe-O(2) in heme models. Biophysical Journal. 78: 93-100. PMID 10620276 DOI: 10.1016/S0006-3495(00)76575-1  0.01
2000 Boero M, Terakura K, Ikeshoji T, Liew CC, Parrinello M. Car-Parrinello Simulation of Water at Supercritical Conditions Progress of Theoretical Physics Supplement. 138: 259-261. DOI: 10.1143/Ptps.138.259  1
2000 Parrinello M. Simulating complex systems without adjustable parameters Computing in Science & Engineering. 2: 22-27. DOI: 10.1109/5992.881704  0.12
2000 Qteish A, Parrinello M. Stability and structural properties of the SC16 phase of ZnS under high pressure Physical Review B. 61: 6521-6524. DOI: 10.1103/PhysRevB.61.6521  0.12
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  1
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  1
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  1
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  0.04
2000 Sprik M, Parrinello M. Readive liquids from first principles Europhysics News. 31: 9-10. DOI: 10.1051/Epn:2000402  1
2000 Krack M, Parrinello M. All-electron ab-initio molecular dynamics Physical Chemistry Chemical Physics. 2: 2105-2112. DOI: 10.1039/B001167N  1
2000 Kaupp M, Rovira aC, Parrinello M. Density Functional Study of 17O NMR Chemical Shift and Nuclear Quadrupole Coupling Tensors in Oxyheme Model Complexes Journal of Physical Chemistry B. 104: 5200-5208. DOI: 10.1021/Jp994234K  0.01
2000 and JJM, Parrinello M. A Density Functional Theory Study of a Silica-Supported Zirconium Monohydride Catalyst for Depolymerization of Polyethylene Journal of Physical Chemistry B. 104: 2901-2907. DOI: 10.1021/Jp994056V  0.01
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  0.01
2000 Mundy CJ, Hutter J, Parrinello M. Microsolvation and Chemical Reactivity of Sodium and Water Clusters Journal of the American Chemical Society. 122: 4837-4838. DOI: 10.1021/Ja994507P  0.04
2000 Boero M, Parrinello M, Hüffer S, Weiss H. First Principles Study of Propene Polymerization in Ziegler−Natta Heterogeneous Catalysis Journal of the American Chemical Society. 122: 501-509. DOI: 10.1021/Ja990913X  0.04
2000 Billas IML, Massobrio C, Boero M, Parrinello M, Branz W, Tast F, Malinowski N, Heinebrodt M, Martin TP. First principles calculations of iron-doped heterofullerenes Computational Materials Science. 17: 191-195. DOI: 10.1016/S0927-0256(00)00022-7  1
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  1
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  1
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  1
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  1
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  1
1999 Marx D, Parrinello M. CH5+: The Cheshire Cat Smiles Science. 284: 59-61. DOI: 10.1126/Science.284.5411.59  1
1999 Raugei S, Silvestrelli PL, Parrinello M. Pressure-Induced Frustration And Disorder In Mg(Oh)2 And Ca(Oh)2 Physical Review Letters. 83: 2222-2225. DOI: 10.1103/Physrevlett.83.2222  1
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  1
1999 Silvestrelli PL, Parrinello M. Erratum: Water Molecule Dipole in the Gas and in the Liquid Phase [Phys. Rev. Lett. 82, 3308 (1999)] Physical Review Letters. 82: 5415-5415. DOI: 10.1103/Physrevlett.82.5415  1
1999 Silvestrelli PL, Parrinello M. Water Molecule Dipole in the Gas and in the Liquid Phase Physical Review Letters. 82: 3308-3311. DOI: 10.1103/Physrevlett.82.3308  1
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  1
1999 Billas IML, Massobrio C, Boero M, Parrinello M, Branz W, Tast F, Malinowski N, Heinebrodt M, Martin TP. First principles calculations of Si doped fullerenes: Structural and electronic localization properties in C59Si and C58Si2 Journal of Chemical Physics. 111: 6787-6796. DOI: 10.1063/1.480018  1
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  1
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  0.01
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  1
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  1
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  1
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  0.08
1999 Rovira C, and PC,, Parrinello M. The Iron−Sulfur Bond in Cytochrome c Journal of Physical Chemistry B. 103: 7031-7035. DOI: 10.1021/Jp990832N  1
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  1
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  1
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  0.08
1999 Billas IML, Branz W, Malinowski N, Tast F, Heinebrodt M, Martin TP, Massobrio C, Boero M, Parrinello M. Experimental and computational studies of heterofullerenes Nanostructured Materials. 12: 1071-1076. DOI: 10.1016/S0965-9773(99)00301-3  1
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  0.04
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  1
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  0.01
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  1
1999 Billas IML, Tast F, Branz W, Malinowski N, Heinebrodt M, Martin TP, Boero M, Massobrio C, Parrinello M. Experimental and computational studies of Si-doped fullerenes European Physical Journal D. 9: 337-340. DOI: 10.1007/S100530050451  1
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  1
1999 Rovira C, Parrinello M. Factors Influencing Ligand-Binding Properties of Heme Models: A First Principles Study of Picket-Fence and Protoheme Complexes Chemistry: a European Journal. 5: 250-262. DOI: 10.1002/(Sici)1521-3765(19990104)5:1<250::Aid-Chem250>3.0.Co;2-C  1
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  1
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  0.01
1998 Bernasconi M, Silvestrelli PL, Parrinello M. Ab Initio Infrared Absorption Study of the Hydrogen-Bond Symmetrization in Ice Physical Review Letters. 81: 1235-1238. DOI: 10.1103/Physrevlett.81.1235  1
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  1
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  0.01
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  1
1998 Benoit M, Marx D, Parrinello M. Tunnelling and zero-point motion in high-pressure ice Nature. 392: 258-261. DOI: 10.1038/32609  1
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  0.04
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  0.04
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  1
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  1
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  1
1998 Silvestrelli PL, Marzari N, Vanderbilt D, Parrinello M. Maximally-localized wannier functions for disordered systems: Application to amorphous silicon Solid State Communications. 107: 7-11. DOI: 10.1016/S0038-1098(98)00175-6  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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