MB
Marie-Laure Bocquet
cond-mat.mes-hallcond-mat.mtrl-sciscanning tunneling microscopycond-mat.softdensity functional calculationsdensity functional theoryphysics.chem-phcond-mat.str-elphthalocyanineProtons
On Valency
published · living versionsW_645njv38·v1 · currentpublished
Water at the molecular frontier
with Mischa Bonn, Andre Geim, Laura Fumagalli, Angelos Michaelides +1
1 version
Preprints & journals
75 papers in the corpus · 1996–2026Molecular and ion sieving with angstrom-channels: general discussion.42535429 · Advincula, Xavier R, Aluru, Narayana R, Barboiu, Mihail et al.2026 · 0 citationsFaraday discussions. 2026;266(0):399-410
Stimuli-responsive flows in angstrom-scale channels: general discussion.42584867 · Aluru, Narayana R, Barboiu, Mihail, Bocquet, Lydéric et al.2026 · 0 citationsFaraday discussions. 2026;266(0):309-332
Stacking-Controlled Reactivity and Friction of Water in Atomic-Scale hBN Channels from First Principles10.26434/chemrxiv.10001703/v1 · V Sanguinetti, R Réocreux, X R Advincula et al.2026 · 0 citationsChemRxiv
Nonlocal Dielectric Properties of Water: The Role of Electronic Delocalization.41090948 · Labavic, Darka, Brünig, Florian N, Netz, Roland R et al.2025 · 1 citationThe journal of physical chemistry. B. 2025;129(43):11230-11238
Spatially Resolved Vibronic Excitations of an Isolated Adsorbed Organometallic Complex via Multiple Tunneling Channels.41076662 · Meng, Xiangzhi, Clausen, Kai Uwe, Bocquet, Marie-Laure et al.2025 · 4 citationsPhysical review letters. 2025;135(13):136202
Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface.40768749 · Wang, Yongkang, Luo, Haojian, Advincula, Xavier R et al.2026 · 18 citationsJournal of the American Chemical Society. 2025;147(33):30107-30116
Nonlocal dielectric properties of water: the role of electronic delocalisation2505.11101v1 · Darka Labavi'c, Florian N. Brunig, Roland R. Netz et al.2025 · 0 citationsarXiv
Large Orbital Moment and Dynamical Jahn-Teller Effect of AlCl-Phthalocyanine on Cu(100).39373439 · Li, Chao, Bocquet, Marie-Laure, Lu, Yan et al.2024 · 12 citationsPhysical review letters. 2024;133(12):126201
Enhanced interfacial water dissociation on a hydrated iron porphyrin single-atom catalyst in graphene.37919471 · Scalfi, Laura, Becker, Maximilian R, Netz, Roland R et al.2023 · 5 citationsCommunications chemistry. 2023;6(1):236
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane.37403846 · Monet, Geoffrey, Bocquet, Marie-Laure, Bocquet, Lydéric2023 · 13 citationsThe Journal of chemical physics. 2023;159(1)
Single Atom Catalysis in aqueous conditions: enhanced interfacial water dissociation on a Fe-porphyrin graphene defect10.26434/chemrxiv-2023-31hbx · Laura Scalfi, Maximilian R. Becker, Roland R. Netz et al.2023 · 0 citationsChemRxiv
Coupled Interactions at the Ionic Graphene-Water Interface.36867792 · Robert, Anton, Berthoumieux, Hélène, Bocquet, Marie-Laure2023 · 10 citationsPhysical review letters. 2023;130(7):076201
Tracking the Interaction between a CO-Functionalized Probe and Two Ag-Phthalocyanine Conformers by Local Vertical Force Spectroscopy.36154143 · Rothe, Karl, Néel, Nicolas, Bocquet, Marie-Laure et al.2022 · 4 citationsThe journal of physical chemistry. A. 2022;126(39):6890-6897
Extraction of Chemical Reactivity and Structural Relaxations of an Organic Dye from the Short-Range Interaction with a Molecular Probe.36084075 · Rothe, Karl, Néel, Nicolas, Bocquet, Marie-Laure et al.2022 · 10 citationsThe journal of physical chemistry letters. 2022;13(37):8660-8665
Quantifying Force and Energy in Single-Molecule Metalation.35324186 · Rothe, Karl, Néel, Nicolas, Bocquet, Marie-Laure et al.2022 · 10 citationsJournal of the American Chemical Society. 2022;144(16):7054-7057
Fluctuation-induced quantum friction in nanoscale water flows.35110760 · Kavokine, Nikita, Bocquet, Marie-Laure, Bocquet, Lydéric2022 · 251 citationsNature. 2022;602(7895):84-90
Chemisorbed vs physisorbed surface charge and its impact on electrokinetic transport: Carbon vs boron nitride surface.35105055 · Mangaud, Etienne, Bocquet, Marie-Laure, Bocquet, Lydéric et al.2022 · 42 citationsThe Journal of chemical physics. 2022;156(4):044703
Borophenes made easy.34731005 · Cuxart, Marc G, Seufert, Knud, Chesnyak, Valeria et al.2023 · 84 citationsScience advances. 2021;7(45):eabk1490
Actinide Coordination Chemistry on Surfaces: Synthesis, Manipulation, and Properties of Thorium Bis(porphyrinato) Complexes.34477375 · Rheinfrank, Erik, Pörtner, Mathias, Nuñez Beyerle, Maria Del Carmen et al.2021 · 17 citationsJournal of the American Chemical Society. 2021;143(36):14581-14591
Direct observation of water-mediated single-proton transport between hBN surface defects.32451503 · Comtet, Jean, Grosjean, Benoit, Glushkov, Evgenii et al.2020 · 94 citationsNature nanotechnology. 2020;15(7):598-604
Vibron-assisted spin excitation in a magnetically anisotropic molecule.32238814 · Bachellier, N, Verlhac, B, Garnier, L et al.2024 · 16 citationsNature communications. 2020;11(1):1619
Structure and chemistry of graphene oxide in liquid water from first principles.32218448 · Mouhat, Félix, Coudert, François-Xavier, Bocquet, Marie-Laure2024 · 290 citationsNature communications. 2020;11(1):1566
Spontaneous liquid water dissociation on hybridised boron nitride and graphene atomic layers from ab initio molecular dynamics simulations.32103219 · Grosjean, Benoît, Robert, Anton, Vuilleumier, Rodolphe et al.2020 · 6 citationsPhysical chemistry chemical physics : PCCP. 2020;22(19):10710-10716
On-Surface Synthesis of Nonmetal Porphyrins.31944105 · Baklanov, Aleksandr, Garnica, Manuela, Robert, Anton et al.2020 · 36 citationsJournal of the American Chemical Society. 2020;142(4):1871-1881
Atomic-scale spin sensing with a single molecule at the apex of a scanning tunneling microscope.31672895 · Verlhac, B, Bachellier, N, Garnier, L et al.2020 · 117 citationsScience (New York, N.Y.). 2019;366(6465):623-627
In-Situ Growth of Gadolinium Phthalocyaninato Sandwich Complexes on the Ag(111) Surface.31184799 · Urgel, José I, Écija, David, Vijayaraghavan, Saranyan et al.2019 · 7 citationsChemphyschem : a European journal of chemical physics and physical chemistry. 2019;20(18):2301-2304
Versatile electrification of two-dimensional nanomaterials in water.30971700 · Grosjean, Benoît, Bocquet, Marie-Laure, Vuilleumier, Rodolphe2021 · 109 citationsNature communications. 2019;10(1):1656
Spin in a Closed-Shell Organic Molecule on a Metal Substrate Generated by a Sigmatropic Reaction.30422385 · Bocquet, Marie-Laure, Lorente, Nicolas, Berndt, Richard et al.2019 · 12 citationsAngewandte Chemie (International ed. in English). 2019;58(3):821-824
Exciting vibrons in both frontier orbitals of a single hydrocarbon molecule on graphene.30523960 · Mehler, A, Néel, N, Bocquet, M-L et al.2019 · 14 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2019;31(6):065001
On-Surface Radical Oligomerisation: A New Approach to STM Tip-Induced Reactions10.26434/chemrxiv.6860105.v1 · Gaolei Zhan, Younes Makoudi, Judicael Jeannoutot et al.2018 · 0 citationsChemRxiv
Controlled spin switching in a metallocene molecular junction.29215014 · Ormaza, M, Abufager, P, Verlhac, B et al.2018 · 98 citationsNature communications. 2017;8(1):1974
Ligand-Induced Energy Shift and Localization of Kondo Resonances in Cobalt-Based Complexes on Cu(111).29045149 · Knaak, Thomas, Gruber, Manuel, Lindström, Christoph et al.2018 · 23 citationsNano letters. 2017;17(11):7146-7151
Spin-flip scattering selection in a controlled molecular junction1705.06115v1 · M. Ormaza, P. Abufager, B. Verlhac et al.2017 · 0 citationsarXiv
Efficient Spin-Flip Excitation of a Nickelocene Molecule.28199115 · Ormaza, Maider, Bachellier, Nicolas, Faraggi, Marisa N et al.2018 · 79 citationsNano letters. 2017;17(3):1877-1882
Covalent Functionalization by Cycloaddition Reactions of Pristine Defect-Free Graphene.28027437 · Daukiya, Lakshya, Mattioli, Cristina, Aubel, Dominique et al.2018 · 83 citationsACS nano. 2017;11(1):627-634
Chemisorption of Hydroxide on 2D Materials from DFT Calculations: Graphene versus Hexagonal Boron Nitride.27809540 · Grosjean, Benoit, Pean, Clarisse, Siria, Alessandro et al.2018 · 131 citationsThe journal of physical chemistry letters. 2016;7(22):4695-4700
Single-molecule enhanced spin-flip detection1611.00534v1 · M. Ormaza, N. Bachellier, M.N. Faraggi et al.2016 · 0 citationsarXiv
Fusing tetrapyrroles to graphene edges by surface-assisted covalent coupling.27995925 · He, Yuanqin, Garnica, Manuela, Bischoff, Felix et al.2017 · 139 citationsNature chemistry. 2017;9(1):33-38
Direct quantitative identification of the "surface trans-effect".30034702 · Deimel, Peter S, Bababrik, Reda M, Wang, Bin et al.2025 · 61 citationsChemical science. 2016;7(9):5647-5656
Surface-Guided Formation of an Organocobalt Complex.27059261 · Weber, Peter B, Hellwig, Raphael, Paintner, Tobias et al.2018 · 23 citationsAngewandte Chemie (International ed. in English). 2016;55(19):5754-9
Depopulation of Single-Phthalocyanine Molecular Orbitals upon Pyrrolic-Hydrogen Abstraction on Graphene.26812093 · Néel, Nicolas, Lattelais, Marie, Bocquet, Marie-Laure et al.2016 · 27 citationsACS nano. 2016;10(2):2010-6
Reaction of Phthalocyanines with Graphene on Ir(111).26147789 · Altenburg, Simon J, Lattelais, Marie, Wang, Bin et al.2015 · 45 citationsJournal of the American Chemical Society. 2015;137(29):9452-8
Restoring the Co magnetic moments at interfacial Co-porphyrin arrays by site-selective uptake of iron.25856066 · Vijayaraghavan, Saranyan, Auwärter, Willi, Ecija, David et al.2015 · 22 citationsACS nano. 2015;9(4):3605-16
Assembly of Ferrocene Molecules on Metal Surfaces Revisited.26261954 · Ormaza, Maider, Abufager, Paula, Bachellier, Nicolas et al.2015 · 53 citationsThe journal of physical chemistry letters. 2015;6(3):395-400
A sum rule for Inelastic Electron Tunneling Spectroscopy: an ab initio study of a donor (TTF) and acceptors (TCNE, TCNQ and DCNQI) parallelly oriented on Cu(100).23986078 · Burema, Shiri R, Bocquet, Marie-Laure2014 · 6 citationsPhysical chemistry chemical physics : PCCP. 2013;15(38):16111-9
Probing nitrosyl ligation of surface-confined metalloporphyrins by inelastic electron tunneling spectroscopy.23718257 · Burema, Shiri R, Seufert, Knud, Auwärter, Willi et al.2013 · 28 citationsACS nano. 2013;7(6):5273-81
Resonance Charges to Encode Selection Rules in Inelastic Electron Tunneling Spectroscopy.26292242 · Burema, Shiri R, Bocquet, Marie-Laure2015 · 7 citationsThe journal of physical chemistry letters. 2012;3(20):3007-11
Templating of arrays of Ru nanoclusters by monolayer graphene/Ru Moirés with different periodicities.22820349 · Sutter, Eli, Wang, Bin, Albrecht, Peter et al.2012 · 15 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2012;24(31):314201
Sensitizers in inelastic electron tunneling spectroscopy: a first-principles study of functional aromatics on Cu(111).22797417 · Burema, S R, Bocquet, M-L2013 · 6 citationsNanotechnology. 2012;23(31):315702
A theoretical rationalization of a total inelastic electron tunneling spectrum: the comparative cases of formate and benzoate on Cu(111).22755587 · Burema, S R, Lorente, N, Bocquet, M-L2012 · 17 citationsThe Journal of chemical physics. 2012;136(24):244507
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