| Year |
Citation |
Score |
| 2024 |
Litman Y, Kapil V, Feldman YMY, Tisi D, Begušić T, Fidanyan K, Fraux G, Higer J, Kellner M, Li TE, Pós ES, Stocco E, Trenins G, Hirshberg B, Rossi M, ... Ceriotti M, et al. i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations. The Journal of Chemical Physics. 161. PMID 39140447 DOI: 10.1063/5.0215869 |
0.721 |
|
| 2024 |
Asgari M, Semino R, Schouwink P, Kochetygov I, Trukhina O, Tarver JD, Bulut S, Yang S, Brown CM, Ceriotti M, Queen WL. An Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri. European Journal of Inorganic Chemistry. 2019. PMID 38903611 DOI: 10.1002/ejic.201801253 |
0.664 |
|
| 2023 |
Goscinski A, Principe VP, Fraux G, Kliavinek S, Helfrecht BA, Loche P, Ceriotti M, Cersonsky RK. scikit-matter : A Suite of Generalisable Machine Learning Methods Born out of Chemistry and Materials Science. Open Research Europe. 3: 81. PMID 38234865 DOI: 10.12688/openreseurope.15789.2 |
0.732 |
|
| 2023 |
Cersonsky RK, Pakhnova M, Engel EA, Ceriotti M. A data-driven interpretation of the stability of organic molecular crystals. Chemical Science. 14: 1272-1285. PMID 36756329 DOI: 10.1039/d2sc06198h |
0.756 |
|
| 2022 |
Helfrecht BA, Pireddu G, Semino R, Auerbach SM, Ceriotti M. Ranking the synthesizability of hypothetical zeolites with the sorting hat. Digital Discovery. 1: 779-789. PMID 36561986 DOI: 10.1039/d2dd00056c |
0.667 |
|
| 2020 |
Asgari M, Semino R, Schouwink PA, Kochetygov I, Tarver J, Trukhina O, Krishna R, Brown CM, Ceriotti M, Queen WL. Understanding How Ligand Functionalization Influences CO and N Adsorption in a Sodalite Metal-Organic Framework. Chemistry of Materials : a Publication of the American Chemical Society. 32. PMID 33612965 DOI: 10.1021/acs.chemmater.9b04631 |
0.652 |
|
| 2020 |
Dakhchoune M, Villalobos LF, Semino R, Liu L, Rezaei M, Schouwink P, Avalos CE, Baade P, Wood V, Han Y, Ceriotti M, Agrawal KV. Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets. Nature Materials. PMID 33020610 DOI: 10.1038/s41563-020-00822-2 |
0.642 |
|
| 2020 |
Cheng B, Mazzola G, Pickard CJ, Ceriotti M. Evidence for supercritical behaviour of high-pressure liquid hydrogen. Nature. 585: 217-220. PMID 32908269 DOI: 10.1038/S41586-020-2677-Y |
0.354 |
|
| 2020 |
Veit M, Wilkins DM, Yang Y, DiStasio RA, Ceriotti M. Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles. The Journal of Chemical Physics. 153: 024113. PMID 32668949 DOI: 10.1063/5.0009106 |
0.354 |
|
| 2020 |
Rossi K, Juraskova V, Wischert R, Garel L, Corminboeuf C, Ceriotti M. Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CHSOH and HO in phenol. Journal of Chemical Theory and Computation. PMID 32567854 DOI: 10.1021/Acs.Jctc.0C00362 |
0.376 |
|
| 2020 |
Gkeka P, Stoltz G, Barati Farimani A, Belkacemi Z, Ceriotti M, Chodera JD, Dinner AR, Ferguson AL, Maillet JB, Minoux H, Peter C, Pietrucci F, Silveira A, Tkatchenko A, Trstanova Z, et al. Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems. Journal of Chemical Theory and Computation. PMID 32559068 DOI: 10.1021/Acs.Jctc.0C00355 |
0.337 |
|
| 2020 |
Kapil V, Wilkins DM, Lan J, Ceriotti M. Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats. The Journal of Chemical Physics. 152: 124104. PMID 32241150 DOI: 10.1063/1.5141950 |
0.383 |
|
| 2020 |
Cheng B, Ceriotti M, Tribello GA. Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification. The Journal of Chemical Physics. 152: 044103. PMID 32007057 DOI: 10.1063/1.5134461 |
0.333 |
|
| 2020 |
Wang L, Ceriotti M, Markland TE. Quantum kinetic energy and isotope fractionation in aqueous ionic solutions. Physical Chemistry Chemical Physics : Pccp. PMID 31942581 DOI: 10.1039/C9Cp06483D |
0.384 |
|
| 2020 |
Poltavsky I, Kapil V, Ceriotti M, Kim KS, Tkatchenko A. Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI). Journal of Chemical Theory and Computation. PMID 31913625 DOI: 10.1021/Acs.Jctc.9B00881 |
0.381 |
|
| 2020 |
Fraux G, Cersonsky R, Ceriotti M. Chemiscope: interactive structure-property explorer for materials and molecules Journal of Open Source Software. 5: 2117. DOI: 10.21105/joss.02117 |
0.738 |
|
| 2020 |
Helfrecht BA, Cersonsky RK, Fraux G, Ceriotti M. Structure-property maps with Kernel principal covariates regression Machine Learning: Science and Technology. 1: 045021. DOI: 10.1088/2632-2153/aba9ef |
0.729 |
|
| 2020 |
Asgari M, Semino R, Schouwink PA, Kochetygov I, Tarver J, Trukhina O, Krishna R, Brown CM, Ceriotti M, Queen WL. Understanding How Ligand Functionalization Influences CO2 and N2 Adsorption in a Sodalite Metal–Organic Framework Chemistry of Materials. 32: 1526-1536. DOI: 10.1021/Acs.Chemmater.9B04631 |
0.655 |
|
| 2019 |
Fabrizio A, Grisafi A, Meyer B, Ceriotti M, Corminboeuf C. Electron density learning of non-covalent systems. Chemical Science. 10: 9424-9432. PMID 32055318 DOI: 10.1039/C9Sc02696G |
0.337 |
|
| 2019 |
Gasparotto P, Bochicchio D, Ceriotti M, Pavan GM. Identifying and Tracking Defects in Dynamic Supramolecular Polymers. The Journal of Physical Chemistry. B. PMID 31888337 DOI: 10.1021/Acs.Jpcb.9B11015 |
0.339 |
|
| 2019 |
Musil F, Ceriotti M. Machine Learning at the Atomic Scale. Chimia. 73: 972-982. PMID 31883547 DOI: 10.2533/Chimia.2019.972 |
0.331 |
|
| 2019 |
Luo Z, Murello A, Wilkins DM, Kovacik F, Kohlbrecher J, Radulescu A, Okur HI, Ong QK, Roke S, Ceriotti M, Stellacci F. Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces. Proceedings of the National Academy of Sciences of the United States of America. PMID 31792179 DOI: 10.1073/Pnas.1916180116 |
0.351 |
|
| 2019 |
Grisafi A, Ceriotti M. Incorporating long-range physics in atomic-scale machine learning. The Journal of Chemical Physics. 151: 204105. PMID 31779318 DOI: 10.1063/1.5128375 |
0.362 |
|
| 2019 |
Giberti F, Cheng B, Tribello GA, Ceriotti M. Iterative unbiasing of quasi-equilibrium sampling. Journal of Chemical Theory and Computation. PMID 31743021 DOI: 10.1021/Acs.Jctc.9B00907 |
0.32 |
|
| 2019 |
Liu M, Zhang L, Little MA, Kapil V, Ceriotti M, Yang S, Ding L, Holden DL, Balderas-Xicohténcatl R, He D, Clowes R, Chong SY, Schütz G, Chen L, Hirscher M, et al. Barely porous organic cages for hydrogen isotope separation. Science (New York, N.Y.). 366: 613-620. PMID 31672893 DOI: 10.1126/Science.Aax7427 |
0.34 |
|
| 2019 |
Helfrecht BA, Semino R, Pireddu G, Auerbach SM, Ceriotti M. A new kind of atlas of zeolite building blocks. The Journal of Chemical Physics. 151: 154112. PMID 31640382 DOI: 10.1063/1.5119751 |
0.707 |
|
| 2019 |
Engel EA, Anelli A, Hofstetter A, Paruzzo F, Emsley L, Ceriotti M. A Bayesian approach to NMR crystal structure determination. Physical Chemistry Chemical Physics : Pccp. PMID 31631196 DOI: 10.1039/C9Cp04489B |
0.322 |
|
| 2019 |
Kapil V, Engel E, Rossi M, Ceriotti M. An Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation. PMID 31532997 DOI: 10.1021/Acs.Jctc.9B00596 |
0.368 |
|
| 2019 |
Yang Y, Lao KU, Wilkins DM, Grisafi A, Ceriotti M, DiStasio RA. Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases. Scientific Data. 6: 152. PMID 31427579 DOI: 10.1038/S41597-019-0157-8 |
0.359 |
|
| 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, et al. Promoting transparency and reproducibility in enhanced molecular simulations Nature Methods. 16: 670-673. PMID 31363226 DOI: 10.1038/S41592-019-0506-8 |
0.736 |
|
| 2019 |
Dettori R, Ceriotti M, Hunger J, Colombo L, Donadio D. Energy Relaxation and Thermal Diffusion in Infrared Pump-Probe Spectroscopy of Hydrogen-Bonded Liquids. The Journal of Physical Chemistry Letters. 3447-3452. PMID 31180225 DOI: 10.1021/Acs.Jpclett.9B01272 |
0.599 |
|
| 2019 |
Helfrecht BA, Gasparotto P, Giberti F, Ceriotti M. Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank. Frontiers in Molecular Biosciences. 6: 24. PMID 31058166 DOI: 10.3389/Fmolb.2019.00024 |
0.327 |
|
| 2019 |
Ceriotti M. Unsupervised machine learning in atomistic simulations, between predictions and understanding. The Journal of Chemical Physics. 150: 150901. PMID 31005087 DOI: 10.1063/1.5091842 |
0.358 |
|
| 2019 |
Willatt MJ, Musil F, Ceriotti M. Atom-density representations for machine learning. The Journal of Chemical Physics. 150: 154110. PMID 31005079 DOI: 10.1063/1.5090481 |
0.339 |
|
| 2019 |
Kapil V, Wieme J, Vandenbrande S, Lamaire A, Van Speybroeck V, Ceriotti M. Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations. Journal of Chemical Theory and Computation. PMID 31002500 DOI: 10.1021/Acs.Jctc.8B01297 |
0.38 |
|
| 2019 |
Wilkins DM, Grisafi A, Yang Y, Lao KU, DiStasio RA, Ceriotti M. Accurate molecular polarizabilities with coupled cluster theory and machine learning. Proceedings of the National Academy of Sciences of the United States of America. PMID 30733292 DOI: 10.1073/Pnas.1816132116 |
0.372 |
|
| 2019 |
Grisafi A, Fabrizio A, Meyer B, Wilkins DM, Corminboeuf C, Ceriotti M. Transferable Machine-Learning Model of the Electron Density. Acs Central Science. 5: 57-64. PMID 30693325 DOI: 10.1021/Acscentsci.8B00551 |
0.329 |
|
| 2019 |
Cheng B, Engel EA, Behler J, Dellago C, Ceriotti M. Ab initio thermodynamics of liquid and solid water. Proceedings of the National Academy of Sciences of the United States of America. PMID 30610171 DOI: 10.1073/Pnas.1815117116 |
0.628 |
|
| 2019 |
Raimbault N, Grisafi A, Ceriotti M, Rossi M. Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals New Journal of Physics. 21: 105001. DOI: 10.1088/1367-2630/Ab4509 |
0.366 |
|
| 2019 |
Kapil V, Rossi M, Marsalek O, Petraglia R, Litman Y, Spura T, Cheng B, Cuzzocrea A, Meißner RH, Wilkins DM, Helfrecht BA, Juda P, Bienvenue SP, Fang W, Kessler J, ... ... Ceriotti M, et al. i-PI 2.0: A universal force engine for advanced molecular simulations Computer Physics Communications. 236: 214-223. DOI: 10.1016/J.Cpc.2018.09.020 |
0.551 |
|
| 2019 |
Asgari M, Semino R, Schouwink P, Kochetygov I, Trukhina O, Tarver JD, Bulut S, Yang S, Brown CM, Ceriotti M, Queen WL. An In-Situ
Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri European Journal of Inorganic Chemistry. 2019: 1147-1154. DOI: 10.1002/Ejic.201801253 |
0.689 |
|
| 2018 |
Willatt MJ, Musil F, Ceriotti M. Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements. Physical Chemistry Chemical Physics : Pccp. PMID 30465679 DOI: 10.1039/C8Cp05921G |
0.349 |
|
| 2018 |
Paruzzo FM, Hofstetter A, Musil F, De S, Ceriotti M, Emsley L. Chemical shifts in molecular solids by machine learning. Nature Communications. 9: 4501. PMID 30374021 DOI: 10.1038/S41467-018-06972-X |
0.346 |
|
| 2018 |
Hellström M, Ceriotti M, Behler J. Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 30335385 DOI: 10.1021/Acs.Jpcb.8B06433 |
0.627 |
|
| 2018 |
Imbalzano G, Anelli A, Giofré D, Klees S, Behler J, Ceriotti M. Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials. The Journal of Chemical Physics. 148: 241730. PMID 29960368 DOI: 10.1063/1.5024611 |
0.624 |
|
| 2018 |
Nguyen TT, Székely E, Imbalzano G, Behler J, Csányi G, Ceriotti M, Götz AW, Paesani F. Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions. The Journal of Chemical Physics. 148: 241725. PMID 29960316 DOI: 10.1063/1.5024577 |
0.579 |
|
| 2018 |
Cheng B, Ceriotti M. Communication: Computing the Tolman length for solid-liquid interfaces. The Journal of Chemical Physics. 148: 231102. PMID 29935495 DOI: 10.1063/1.5038396 |
0.339 |
|
| 2018 |
Cheng B, Paxton AT, Ceriotti M. Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations. Physical Review Letters. 120: 225901. PMID 29906144 DOI: 10.1103/Physrevlett.120.225901 |
0.342 |
|
| 2018 |
Hijazi M, Wilkins DM, Ceriotti M. Fast-forward Langevin dynamics with momentum flips. The Journal of Chemical Physics. 148: 184109. PMID 29764135 DOI: 10.1063/1.5029833 |
0.32 |
|
| 2018 |
Kapil V, Cuzzocrea A, Ceriotti M. The Anisotropy of the Proton Momentum Distribution in Water. The Journal of Physical Chemistry. B. PMID 29733649 DOI: 10.1021/Acs.Jpcb.8B03896 |
0.341 |
|
| 2018 |
Musil F, De S, Yang J, Campbell JE, Day GM, Ceriotti M. Machine learning for the structure-energy-property landscapes of molecular crystals. Chemical Science. 9: 1289-1300. PMID 29675175 DOI: 10.1039/C7Sc04665K |
0.377 |
|
| 2018 |
Vannay L, Meyer B, Petraglia R, Sforazzini G, Ceriotti M, Corminboeuf C. Analyzing Fluxional Molecules using DORI. Journal of Chemical Theory and Computation. PMID 29570294 DOI: 10.1021/Acs.Jctc.7B01176 |
0.352 |
|
| 2018 |
Rossi M, Kapil V, Ceriotti M. Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. The Journal of Chemical Physics. 148: 102301. PMID 29544334 DOI: 10.1063/1.4990536 |
0.375 |
|
| 2018 |
Willatt MJ, Ceriotti M, Althorpe SC. Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice. The Journal of Chemical Physics. 148: 102336. PMID 29544307 DOI: 10.1063/1.5004808 |
0.335 |
|
| 2018 |
Litman Y, Donadio D, Ceriotti M, Rossi M. Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature. The Journal of Chemical Physics. 148: 102320. PMID 29544260 DOI: 10.1063/1.5002537 |
0.642 |
|
| 2018 |
Grisafi A, Wilkins DM, Csányi G, Ceriotti M. Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems. Physical Review Letters. 120: 036002. PMID 29400528 DOI: 10.1103/Physrevlett.120.036002 |
0.358 |
|
| 2018 |
Gasparotto P, Meissner R, Ceriotti M. Recognizing Local and Global Structural Motifs At the Atomic Scale. Journal of Chemical Theory and Computation. PMID 29298385 DOI: 10.1021/Acs.Jctc.7B00993 |
0.369 |
|
| 2018 |
Anelli A, Engel EA, Pickard CJ, Ceriotti M. Generalized convex hull construction for materials discovery Physical Review Materials. 2: 103804. DOI: 10.1103/Physrevmaterials.2.103804 |
0.329 |
|
| 2018 |
Cheng B, Ceriotti M. Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids Physical Review B. 97: 54102. DOI: 10.1103/Physrevb.97.054102 |
0.328 |
|
| 2018 |
Yang J, De S, Campbell JE, Li S, Ceriotti M, Day GM. Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction Chemistry of Materials. 30: 4361-4371. DOI: 10.1021/Acs.Chemmater.8B01621 |
0.333 |
|
| 2017 |
Bartók AP, De S, Poelking C, Bernstein N, Kermode JR, Csányi G, Ceriotti M. Machine learning unifies the modeling of materials and molecules. Science Advances. 3: e1701816. PMID 29242828 DOI: 10.1126/Sciadv.1701816 |
0.364 |
|
| 2017 |
Cheng B, Tribello GA, Ceriotti M. The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit. The Journal of Chemical Physics. 147: 104707. PMID 28915742 DOI: 10.1063/1.4997180 |
0.357 |
|
| 2017 |
Baldi E, Ceriotti M, Tribello GA. Extracting the Interfacial Free Energy and Anisotropy from a Smooth Fluctuating Dividing Surface. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28853711 DOI: 10.1088/1361-648X/Aa893D |
0.341 |
|
| 2017 |
Comitani F, Rossi K, Ceriotti M, Sanz ME, Molteni C. Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution. The Journal of Chemical Physics. 146: 145102. PMID 28411602 DOI: 10.1063/1.4979519 |
0.369 |
|
| 2017 |
De S, Musil F, Ingram T, Baldauf C, Ceriotti M. Mapping and classifying molecules from a high-throughput structural database. Journal of Cheminformatics. 9: 6. PMID 28203290 DOI: 10.1186/S13321-017-0192-4 |
0.356 |
|
| 2017 |
Dettori R, Ceriotti M, Hunger J, Melis C, Colombo L, Donadio D. Simulating energy relaxation in pump-probe vibrational spectroscopy of hydrogen-bonded liquids. Journal of Chemical Theory and Computation. PMID 28112932 DOI: 10.1021/Acs.Jctc.6B01108 |
0.611 |
|
| 2017 |
Cheng B, Ceriotti M. Bridging the gap between atomistic and macroscopic models of homogeneous nucleation. The Journal of Chemical Physics. 146: 034106. PMID 28109231 DOI: 10.1063/1.4973883 |
0.323 |
|
| 2017 |
Liang C, Tocci G, Wilkins DM, Grisafi A, Roke S, Ceriotti M. Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water Physical Review B. 96. DOI: 10.1103/Physrevb.96.041407 |
0.383 |
|
| 2016 |
Kapil V, Behler J, Ceriotti M. High order path integrals made easy. The Journal of Chemical Physics. 145: 234103. PMID 28010075 DOI: 10.1063/1.4971438 |
0.639 |
|
| 2016 |
Tocci G, Liang C, Wilkins DM, Roke S, Ceriotti M. Second Harmonic Scattering as a Probe of Structural Correlations in Liquids. The Journal of Physical Chemistry Letters. PMID 27726403 DOI: 10.1021/Acs.Jpclett.6B01851 |
0.345 |
|
| 2016 |
Voïtchovsky K, Giofrè D, José Segura J, Stellacci F, Ceriotti M. Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfaces. Nature Communications. 7: 13064. PMID 27713413 DOI: 10.1038/Ncomms13064 |
0.334 |
|
| 2016 |
Rossi M, Gasparotto P, Ceriotti M. Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol. Physical Review Letters. 117: 115702. PMID 27661700 DOI: 10.1103/Physrevlett.117.115702 |
0.379 |
|
| 2016 |
Uhl F, Marx D, Ceriotti M. Accelerated path integral methods for atomistic simulations at ultra-low temperatures. The Journal of Chemical Physics. 145: 054101. PMID 27497533 DOI: 10.1063/1.4959602 |
0.555 |
|
| 2016 |
Rossi M, Ceriotti M, Manolopoulos DE. Nuclear Quantum Effects in H(+) and OH(-) Diffusion along Confined Water Wires. The Journal of Physical Chemistry Letters. 3001-3007. PMID 27440483 DOI: 10.1021/Acs.Jpclett.6B01093 |
0.359 |
|
| 2016 |
Cheng B, Behler J, Ceriotti M. Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments. The Journal of Physical Chemistry Letters. PMID 27203358 DOI: 10.1021/Acs.Jpclett.6B00729 |
0.642 |
|
| 2016 |
Chen Y, Okur HI, Gomopoulos N, Macias-Romero C, Cremer PS, Petersen PB, Tocci G, Wilkins DM, Liang C, Ceriotti M, Roke S. Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water. Science Advances. 2: e1501891. PMID 27152357 DOI: 10.1126/Sciadv.1501891 |
0.312 |
|
| 2016 |
De S, Bartók AP, Csányi G, Ceriotti M. Comparing molecules and solids across structural and alchemical space. Physical Chemistry Chemical Physics : Pccp. PMID 27101873 DOI: 10.1039/C6Cp00415F |
0.376 |
|
| 2016 |
Ceriotti M, Fang W, Kusalik PG, McKenzie RH, Michaelides A, Morales MA, Markland TE. Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges. Chemical Reviews. PMID 27049513 DOI: 10.1021/Acs.Chemrev.5B00674 |
0.37 |
|
| 2016 |
Gasparotto P, Hassanali AA, Ceriotti M. Probing defects and correlations in the hydrogen-bond network of ab initio water. Journal of Chemical Theory and Computation. PMID 26881726 DOI: 10.1021/Acs.Jctc.5B01138 |
0.531 |
|
| 2016 |
Kapil V, VandeVondele J, Ceriotti M. Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods Journal of Chemical Physics. 144. DOI: 10.1063/1.4941091 |
0.369 |
|
| 2015 |
Ardevol A, Tribello GA, Ceriotti M, Parrinello M. Probing the Unfolded Configurations of a β-Hairpin Using Sketch-Map. Journal of Chemical Theory and Computation. 11: 1086-1093. PMID 26579758 DOI: 10.1021/Ct500950Z |
0.518 |
|
| 2015 |
Petraglia R, Nicolaï A, Wodrich MD, Ceriotti M, Corminboeuf C. Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry. Journal of Computational Chemistry. PMID 26228927 DOI: 10.1002/Jcc.24025 |
0.37 |
|
| 2015 |
Cheng B, Tribello GA, Ceriotti M. Solid-liquid interfacial free energy out of equilibrium Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.180102 |
0.335 |
|
| 2015 |
Ardevol A, Tribello GA, Ceriotti M, Parrinello M. Probing the unfolded configurations of a β-hairpin using sketch-map Journal of Chemical Theory and Computation. 11: 1086-1093. DOI: 10.1021/ct500950z |
0.312 |
|
| 2014 |
Cheng B, Ceriotti M. Direct path integral estimators for isotope fractionation ratios. The Journal of Chemical Physics. 141: 244112. PMID 25554138 DOI: 10.1063/1.4904293 |
0.305 |
|
| 2014 |
Rossi M, Liu H, Paesani F, Bowman J, Ceriotti M. Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase. The Journal of Chemical Physics. 141: 181101. PMID 25399122 DOI: 10.1063/1.4901214 |
0.374 |
|
| 2014 |
Gasparotto P, Ceriotti M. Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond. The Journal of Chemical Physics. 141: 174110. PMID 25381505 DOI: 10.1063/1.4900655 |
0.361 |
|
| 2014 |
Nava M, Ceriotti M, Dryzun C, Parrinello M. Evaluating functions of positive-definite matrices using colored-noise thermostats. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 89: 023302. PMID 25353600 DOI: 10.1103/Physreve.89.023302 |
0.757 |
|
| 2014 |
Giberti F, Hassanali AA, Ceriotti M, Parrinello M. The role of quantum effects on structural and electronic fluctuations in neat and charged water. The Journal of Physical Chemistry. B. 118: 13226-35. PMID 25286281 DOI: 10.1021/Jp507752E |
0.634 |
|
| 2014 |
Wang L, Ceriotti M, Markland TE. Quantum fluctuations and isotope effects in ab initio descriptions of water. The Journal of Chemical Physics. 141: 104502. PMID 25217932 DOI: 10.1063/1.4894287 |
0.343 |
|
| 2014 |
Rossi M, Ceriotti M, Manolopoulos DE. How to remove the spurious resonances from ring polymer molecular dynamics. The Journal of Chemical Physics. 140: 234116. PMID 24952532 DOI: 10.1063/1.4883861 |
0.34 |
|
| 2014 |
Nava M, Ceriotti M, Dryzun C, Parrinello M. Evaluating functions of positive-definite matrices using colored-noise thermostats Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 89. DOI: 10.1103/PhysRevE.89.023302 |
0.325 |
|
| 2014 |
Giberti F, Hassanali AA, Ceriotti M, Parrinello M. The role of quantum effects on structural and electronic fluctuations in neat and charged water Journal of Physical Chemistry B. 118: 13226-13235. DOI: 10.1021/jp507752e |
0.568 |
|
| 2014 |
Ceriotti M, More J, Manolopoulos DE. I-PI: A Python interface for ab initio path integral molecular dynamics simulations Computer Physics Communications. 185: 1019-1026. DOI: 10.1016/J.Cpc.2013.10.027 |
0.397 |
|
| 2013 |
Ceriotti M, Tribello GA, Parrinello M. Demonstrating the Transferability and the Descriptive Power of Sketch-Map. Journal of Chemical Theory and Computation. 9: 1521-32. PMID 26587614 DOI: 10.1021/Ct3010563 |
0.461 |
|
| 2013 |
McKown BG, Ceriotti M, Womack CC, Kamarchik E, Butler LJ, Bowman JM. Effects of high angular momentum on the unimolecular dissociation of CD2CD2OH: theory and comparisons with experiment. The Journal of Physical Chemistry. A. 117: 10951-63. PMID 24124756 DOI: 10.1021/Jp407913T |
0.322 |
|
| 2013 |
Ceriotti M, Cuny J, Parrinello M, Manolopoulos DE. Nuclear quantum effects and hydrogen bond fluctuations in water. Proceedings of the National Academy of Sciences of the United States of America. 110: 15591-6. PMID 24014589 DOI: 10.1073/Pnas.1308560110 |
0.511 |
|
| 2013 |
Ceriotti M, Markland TE. Efficient methods and practical guidelines for simulating isotope effects. The Journal of Chemical Physics. 138: 014112. PMID 23298033 DOI: 10.1063/1.4772676 |
0.383 |
|
| 2013 |
Romanelli G, Ceriotti M, Manolopoulos DE, Pantalei C, Senesi R, Andreani C. Direct measurement of competing quantum effects on the kinetic energy of heavy water upon melting Journal of Physical Chemistry Letters. 4: 3251-3256. DOI: 10.1021/Jz401538R |
0.343 |
|
| 2013 |
Liu J, Andino RS, Miller CM, Chen X, Wilkins DM, Ceriotti M, Manolopoulos DE. A surface-specific isotope effect in mixtures of light and heavy water Journal of Physical Chemistry C. 117: 2944-2951. DOI: 10.1021/Jp311986M |
0.341 |
|
| 2013 |
Ceriotti M, Tribello GA, Parrinello M. Demonstrating the transferability and the descriptive power of sketch-map Journal of Chemical Theory and Computation. 9: 1521-1532. DOI: 10.1021/ct3010563 |
0.312 |
|
| 2012 |
Ceriotti M, Manolopoulos DE. Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei. Physical Review Letters. 109: 100604. PMID 23005275 DOI: 10.1103/Physrevlett.109.100604 |
0.378 |
|
| 2012 |
Hassanali AA, Cuny J, Ceriotti M, Pickard CJ, Parrinello M. The fuzzy quantum proton in the hydrogen chloride hydrates Journal of the American Chemical Society. 134: 8557-8569. PMID 22500856 DOI: 10.1021/Ja3014727 |
0.632 |
|
| 2012 |
Tribello GA, Ceriotti M, Parrinello M. Using sketch-map coordinates to analyze and bias molecular dynamics simulations Proceedings of the National Academy of Sciences of the United States of America. 109: 5196-5201. PMID 22427357 DOI: 10.1073/Pnas.1201152109 |
0.493 |
|
| 2011 |
Ceriotti M, Tribello GA, Parrinello M. From the Cover: Simplifying the representation of complex free-energy landscapes using sketch-map. Proceedings of the National Academy of Sciences of the United States of America. 108: 13023-8. PMID 21730167 DOI: 10.1073/Pnas.1108486108 |
0.478 |
|
| 2011 |
Ceriotti M, Manolopoulos DE, Parrinello M. Accelerating the convergence of path integral dynamics with a generalized Langevin equation. The Journal of Chemical Physics. 134: 084104. PMID 21361524 DOI: 10.1063/1.3556661 |
0.551 |
|
| 2011 |
Morrone JA, Markland TE, Ceriotti M, Berne BJ. Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances. The Journal of Chemical Physics. 134: 014103. PMID 21218993 DOI: 10.1063/1.3518369 |
0.324 |
|
| 2011 |
Miceli G, Ceriotti M, Bernasconi M, Parrinello M. Static disorder and structural correlations in the low-temperature phase of lithium imide Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.054119 |
0.51 |
|
| 2011 |
Ceriotti M, Tribello GA, Parrinello M. Simplifying the representation of complex free-energy landscapes using sketch-map Proceedings of the National Academy of Sciences of the United States of America. 108: 13023-13028. DOI: 10.1073/pnas.1108486108 |
0.356 |
|
| 2011 |
Miceli G, Ceriotti M, Angioletti-Uberti S, Bernasconi M, Parrinello M. First-principles study of the high-temperature phase of Li2NH Journal of Physical Chemistry C. 115: 7076-7080. DOI: 10.1021/Jp200076P |
0.449 |
|
| 2010 |
Ceriotti M, Parrinello M, Markland TE, Manolopoulos DE. Efficient stochastic thermostatting of path integral molecular dynamics. The Journal of Chemical Physics. 133: 124104. PMID 20886921 DOI: 10.1063/1.3489925 |
0.511 |
|
| 2010 |
Tribello GA, Ceriotti M, Parrinello M. A self-learning algorithm for biased molecular dynamics Proceedings of the National Academy of Sciences of the United States of America. 107: 17509-17514. PMID 20876135 DOI: 10.1073/Pnas.1011511107 |
0.488 |
|
| 2010 |
Ceriotti M, Miceli G, Pietropaolo A, Colognesi D, Nale A, Catti M, Bernasconi M, Parrinello M. Nuclear quantum effects in ab initio dynamics: Theory and experiments for lithium imide Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.174306 |
0.52 |
|
| 2010 |
Angioletti-Uberti S, Ceriotti M, Lee PD, Finnis MW. Solid-liquid interface free energy through metadynamics simulations Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.125416 |
0.348 |
|
| 2010 |
Ceriotti M, Bussi G, Parrinello M. Colored-noise thermostats àla Carte Journal of Chemical Theory and Computation. 6: 1170-1180. DOI: 10.1021/Ct900563S |
0.664 |
|
| 2010 |
Ceriotti M, Parrinello M. The δ-thermostat: Selective normal-modes excitation by colored-noise Langevin dynamics Procedia Computer Science. 1: 1607-1614. DOI: 10.1016/j.procs.2010.04.180 |
0.333 |
|
| 2009 |
Ceriotti M, Bussi G, Parrinello M. Nuclear quantum effects in solids using a colored-noise thermostat. Physical Review Letters. 103: 030603. PMID 19659261 DOI: 10.1103/Physrevlett.103.030603 |
0.668 |
|
| 2009 |
Ceriotti M, Bussi G, Parrinello M. Langevin equation with colored noise for constant-temperature molecular dynamics simulations. Physical Review Letters. 102: 020601. PMID 19257259 DOI: 10.1103/Physrevlett.102.020601 |
0.653 |
|
| 2009 |
Ceriotti M, Bussi G, Parrinello M. Nuclear quantum effects in solids using a colored-noise thermostat Physical Review Letters. 103. DOI: 10.1103/PhysRevLett.103.030603 |
0.363 |
|
| 2009 |
Ceriotti M, Kühne TD, Parrinello M. A hybrid approach to Fermi operator expansion Aip Conference Proceedings. 1148: 658-661. DOI: 10.1063/1.3225396 |
0.515 |
|
| 2008 |
Ceriotti M, Kühne TD, Parrinello M. An efficient and accurate decomposition of the Fermi operator. The Journal of Chemical Physics. 129: 024707. PMID 18624552 DOI: 10.1063/1.2949515 |
0.611 |
|
| 2007 |
Ceriotti M, Bussi G, Parrinello M. Conjugate gradient heat bath for ill-conditioned actions. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 76: 026707. PMID 17930174 DOI: 10.1103/Physreve.76.026707 |
0.626 |
|
| 2007 |
Ceriotti M, Bernasconi M. Diffusion and desorption of Si H3 on hydrogenated H:Si (100) - (2×1) from first principles Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.245309 |
0.305 |
|
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