Browse by UCL people
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Number of items: 129.
Article
Al-Hamdani, Yasmine S;
Zen, Andrea;
Michaelides, Angelos;
Alfè, Dario;
(2023)
Mechanisms of adsorbing hydrogen gas on metal decorated graphene.
Physical Review Materials
, 7
(3)
, Article 035402. 10.1103/physrevmaterials.7.035402.
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Al-Hamdani, YS;
Alfè, D;
Lilienfeld, OAV;
Michaelides, A;
Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small molecules.
The Journal of Chemical Physics
(In press).
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Al-Hamdani, YS;
Alfè, D;
Michaelides, A;
(2017)
How strongly do hydrogen and water molecules stick to carbon nanomaterials?
Journal of Chemical Physics
, 146
(9)
, Article 094701. 10.1063/1.4977180.
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Al-Hamdani, YS;
Alfè, D;
von Lilienfeld, OA;
Michaelides, A;
(2014)
Water on BN doped benzene: a hard test for exchange-correlation functionals and the impact of exact exchange on weak binding.
The Journal of Chemical Physics
, 141
(18)
, Article 18C530. 10.1063/1.4898356.
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Al-Hamdani, YS;
Ma, M;
Alfè, D;
von Lilienfeld, OA;
Michaelides, A;
(2015)
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo.
Journal of Chemical Physics
, 142
p. 181101.
10.1063/1.4921106.
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Al-Hamdani, YS;
Michaelides, A;
von Lilienfeld, OA;
(2017)
Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives.
Journal of Chemical Physics
, 147
(16)
, Article 164113. 10.1063/1.4986314.
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Al-Hamdani, YS;
Rossi, M;
Alfè, D;
Tsatsoulis, T;
Ramberger, B;
Brandenburg, JG;
Zen, A;
... Michaelides, A; + view all
(2017)
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.
Journal of Chemical Physics
, 147
(4)
, Article 044710. 10.1063/1.4985878.
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Bertram, C;
Fang, W;
Pedevilla, P;
Michaelides, A;
Morgenstern, K;
(2019)
Anomalously Low Barrier for Water Dimer Diffusion on Cu(111).
Nano Letters
, 19
(5)
pp. 3049-3056.
10.1021/acs.nanolett.9b00392.
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Bjornehohn, E;
Hansen, MH;
Hodgson, A;
Liu, L-M;
Limmer, DT;
Michaelides, A;
Pedevilla, P;
... Bluhm, H; + view all
(2016)
Water at Interfaces.
CHEMICAL REVIEWS
, 116
(13)
pp. 7698-7726.
10.1021/acs.chemrev.6b00045.
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Bonomi, M;
Bussi, G;
Camilloni, C;
Tribello, GA;
Banas, P;
Barducci, A;
Bernetti, M;
... White, A; + view all
(2019)
Promoting transparency and reproducibility in enhanced molecular simulations.
[Editorial comment].
Nature Methods
, 16
(8)
pp. 670-673.
10.1038/s41592-019-0506-8.
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Brandenburg, JG;
Zen, A;
Alfè, D;
Michaelides, A;
(2019)
Interaction between water and carbon nanostructures: How good are current density functional approximations?
The Journal of Chemical Physics
, 151
(16)
, Article 164702. 10.1063/1.5121370.
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Brandenburg, JG;
Zen, A;
Fitzner, M;
Ramberger, B;
Kresse, G;
Tsatsoulis, T;
Grüneis, A;
... Alfè, D; + view all
(2019)
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods.
The Journal of Physical Chemistry Letters
, 10
(3)
pp. 358-368.
10.1021/acs.jpclett.8b03679.
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Bui, T;
Frampton, H;
Huang, S;
Collins, IR;
Striolo, A;
Michaelides, A;
(2021)
Water/oil interfacial tension reduction - an interfacial entropy driven process.
Physical Chemistry Chemical Physics
10.1039/d1cp03971g.
(In press).
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Carrasco, J;
Santra, B;
Klimes, J;
Michaelides, A;
(2011)
To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals.
PHYS REV LETT
, 106
(2)
, Article 026101. 10.1103/PhysRevLett.106.026101.
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Cerda, J;
Michaelides, A;
Bocquet, ML;
Feibelman, PJ;
Mitsui, T;
Rose, M;
Fomin, E;
(2004)
Novel water overlayer growth on Pd(111) characterized with scanning tunneling microscopy and density functional theory.
PHYS REV LETT
, 93
(11)
, Article 116101. 10.1103/PhysRevLett.93.116101.
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Ceriotti, M;
Fang, W;
Kusalik, PG;
McKenzie, RH;
Michaelides, A;
Morales, MA;
Markland, TE;
(2016)
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges.
Chemical Reviews
, 116
(13)
pp. 7529-7550.
10.1021/acs.chemrev.5b00674.
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Chen, J;
Li, X-Z;
Zhang, Q;
Probert, MIJ;
Pickard, CJ;
Needs, RJ;
Michaelides, A;
(2013)
Quantum simulation of low-temperature metallic liquid hydrogen.
Nature communications
, 4
, Article 2064. 10.1038/ncomms3064.
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Chen, J;
Michaelides, A;
(2018)
Sticky when wet.
Nature Chemistry
, 10
(4)
pp. 376-377.
10.1038/s41557-018-0024-9.
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Chen, J;
Penschke, C;
Alavi, A;
Michaelides, A;
(2020)
Small Polarons and the Janus Nature of TiO_{2} (110).
Physical Review B
, 101
(11)
, Article 115402. 10.1103/PhysRevB.101.115402.
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Chen, J;
Schusteritsch, G;
Pickard, CJ;
Salzmann, CG;
Michaelides, A;
(2017)
Double-layer ice from first principles.
Physical Review B
, 95
(9)
, Article 094121. 10.1103/PhysRevB.95.094121.
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Chen, J;
Schusteritsch, G;
Pickard, CJ;
Salzmann, CG;
Michaelides, A;
(2016)
Two Dimensional Ice from First Principles: Structures and Phase Transitions.
Physical Review Letters
, 116
(2)
, Article 025501. 10.1103/PhysRevLett.116.025501.
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Chen, J;
Zen, A;
Brandenburg, JG;
Alfe, D;
Michaelides, A;
(2016)
Evidence for stable square ice from quantum Monte Carlo.
Physical Review B
, 94
(22)
, Article 220102(R). 10.1103/PhysRevB.94.220102.
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Cox, SJ;
Kathmann, SM;
Slater, B;
Michaelides, A;
(2015)
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity.
Journal of Chemical Physics
, 142
(18)
10.1063/1.4919714.
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Cox, SJ;
Kathmann, SM;
Slater, B;
Michaelides, A;
(2015)
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers.
The Journal of Chemical Physics
, 142
(18)
, Article 184705. 10.1063/1.4919715.
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Cox, SJ;
Raza, Z;
Kathmann, SM;
Slater, B;
Michaelides, A;
(2013)
The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals.
FARADAY DISCUSSIONS
, 167
389 - 403.
10.1039/c3fd00059a.
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Cox, SJ;
Taylor, DJF;
Youngs, TGA;
Soper, AK;
Totton, TS;
Chapman, RG;
Arjmandi, M;
... Michaelides, A; + view all
(2018)
Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles.
Journal of the American Chemical Society
, 140
(9)
pp. 3277-3284.
10.1021/jacs.7b12050.
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Cox, SJ;
Towler, MD;
Alfè, D;
Michaelides, A;
(2014)
Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo.
J Chem Phys
, 140
(17)
, Article 174703. 10.1063/1.4871873.
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Darby, MT;
Lucci, FR;
Marcinkowski, MD;
Therrien, A;
Michaelides, A;
Stamatakis, M;
Sykes, ECH;
(2019)
Carbon Monoxide Mediated Hydrogen Release from PtCu Single-Atom Alloys: The Punctured Molecular Cork Effect.
The Journal of Physical Chemistry C
, 123
(16)
pp. 10419-10428.
10.1021/acs.jpcc.9b01213.
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Darby, MT;
Réocreux, R;
Sykes, ECH;
Michaelides, A;
Stamatakis, M;
(2018)
Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts.
ACS Catalysis
, 8
pp. 5038-5050.
10.1021/acscatal.8b00881.
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Darby, MT;
Sykes, ECH;
Michaelides, A;
Stamatakis, M;
(2018)
Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys.
Topics in Catalysis
, 61
(5-6)
pp. 428-438.
10.1007/s11244-017-0882-1.
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Davidson, ER;
Klimeš, J;
Alfè, D;
Michaelides, A;
(2014)
Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene.
ACS Nano
, 8
(10)
9905 - 9913.
10.1021/nn505578x.
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Della Pia, Flaviano;
Zen, Andrea;
Alfe, Dario;
Michaelides, Angelos;
(2022)
DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory.
The Journal of Chemical Physics
, 157
(13)
, Article 134701. 10.1063/5.0102645.
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Fang, W;
Chen, J;
Feng, Y;
Li, X-Z;
Michaelides, A;
(2019)
The quantum nature of hydrogen.
[Review].
International Reviews in Physical Chemistry
, 38
(1)
pp. 35-61.
10.1080/0144235X.2019.1558623.
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Fang, W;
Chen, J;
Pedevilla, P;
Li, X-Z;
Richardson, JO;
Michaelides, A;
(2020)
Origins of fast diffusion of water dimers on surfaces.
Nature Communications
, 11
, Article 1689. 10.1038/s41467-020-15377-8.
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Fang, W;
Chen, J;
Rossi, M;
Feng, Y;
Li, XZ;
Michaelides, A;
(2016)
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs.
Journal of Physical Chemistry Letters
, 7
(11)
pp. 2125-2131.
10.1021/acs.jpclett.6b00777.
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Fang, W;
Richardson, JO;
Chen, J;
Li, X-Z;
Michaelides, A;
(2017)
Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals.
Physical Review Letters
, 119
(12)
, Article 126001. 10.1103/PhysRevLett.119.126001.
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Feng, Y;
Chen, J;
Fang, W;
Wang, E-G;
Michaelides, A;
Li, X-Z;
(2017)
Hydrogenation Facilitates Proton Transfer through Two-Dimensional Honeycomb Crystals.
Journal of Physical Chemistry Letters
, 8
(24)
pp. 6009-6014.
10.1021/acs.jpclett.7b02820.
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Fitzner, M;
Joly, L;
Ma, M;
Sosso, GC;
Zen, A;
Michaelides, A;
(2017)
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces.
Journal of Chemical Physics
, 147
(12)
, Article 121102. 10.1063/1.4997698.
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Fitzner, M;
Pedevilla, P;
Michaelides, A;
(2020)
Predicting heterogeneous ice nucleation with a data-driven approach.
Nature Communications
, 11
, Article 4777. 10.1038/s41467-020-18605-3.
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Fitzner, M;
Sosso, GC;
Cox, SJ;
Michaelides, A;
(2019)
Ice is born in low-mobility regions of supercooled liquid water.
Proceedings of the National Academy of Sciences
, 116
(6)
pp. 2009-2014.
10.1073/pnas.1817135116.
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Fitzner, M;
Sosso, GC;
Cox, SJ;
Michaelides, A;
(2015)
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity.
Journal of the American Chemical Society
, 137
(42)
pp. 13658-13669.
10.1021/jacs.5b08748.
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Fitzner, M;
Sosso, GC;
Pietrucci, F;
Pipolo, S;
Michaelides, A;
(2017)
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation.
Nature Communications
, 8
, Article 2257. 10.1038/s41467-017-02300-x.
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Forster, M;
Raval, R;
Hodgson, A;
Carrasco, J;
Michaelides, A;
(2011)
c(2 x 2) Water-Hydroxyl Layer on Cu(110): A Wetting Layer Stabilized by Bjerrum Defects.
PHYS REV LETT
, 106
(4)
, Article 046103. 10.1103/PhysRevLett.106.046103.
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Gattinoni, C;
Michaelides, A;
(2015)
Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides.
Surface Science Reports
, 70
(3)
pp. 424-447.
10.1016/j.surfrep.2015.07.001.
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Gattinoni, C;
Michaelides, A;
(2015)
Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole.
Faraday Discuss
, 180
pp. 439-458.
10.1039/c4fd00273c.
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Gattinoni, C;
Tsaousis, P;
Euaruksakul, C;
Price, R;
Duncan, DA;
Pasca, T;
Prendergast, D;
... Michaelides, A; + view all
(2019)
Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods.
Langmuir
, 35
(4)
pp. 882-893.
10.1021/acs.langmuir.8b03528.
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Gawronski, H;
Carrasco, J;
Michaelides, A;
Morgenstern, K;
(2008)
Manipulation and control of hydrogen bond dynamics in absorbed ice nanoclusters.
PHYS REV LETT
, 101
(13)
, Article 136102. 10.1103/PhysRevLett.101.136102.
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Gerrard, N;
Gattinoni, C;
McBride, F;
Michaelides, A;
Hodgson, A;
(2019)
Strain Relief during Ice Growth on a Hexagonal Template.
Journal of the American Chemical Society
, 141
(21)
pp. 8599-8607.
10.1021/jacs.9b03311.
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Gillan, MJ;
Alfè, D;
Michaelides, A;
(2016)
Perspective: How good is DFT for water?
The Journal of Chemical Physics
, 144
, Article 130901. 10.1063/1.4944633.
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Guo, J;
Zhou, L;
Zen, A;
Michaelides, A;
Wu, X;
Wang, E;
Xu, L;
(2020)
Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics.
Physical Review Letters
, 125
(10)
, Article 106001. 10.1103/physrevlett.125.106001.
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Hannagan, RT;
Giannakakis, G;
Reocreux, R;
Schumann, J;
Finzel, J;
Wang, Y;
Michaelides, A;
... Sykes, ECH; + view all
(2021)
First-principles design of a single-atom–alloy propane dehydrogenation catalyst.
Science
, 372
(6549)
pp. 1444-1447.
10.1126/science.abg8389.
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Hart, M;
Chen, J;
Michaelides, A;
Sella, A;
Shaffer, MSP;
Salzmann, CG;
(2019)
One-Dimensional Pnictogen Allotropes inside Single-Wall Carbon Nanotubes.
Inorganic Chemistry
, 58
(22)
pp. 15216-15224.
10.1021/acs.inorgchem.9b02190.
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Hart, M;
Chen, J;
Michaelides, A;
Sella, A;
Shaffer, MSP;
Salzmann, CG;
(2018)
One-Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single-Wall Carbon Nanotubes.
Angewandte Chemie
, 130
(36)
pp. 11823-11827.
10.1002/ange.201805856.
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Hart, M;
Chen, J;
Michaelides, A;
Sella, A;
Shaffer, MSP;
Salzmann, CG;
(2018)
One‐Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single‐Wall Carbon Nanotubes.
Angewandte Chemie International Edition
, 57
(36)
pp. 11649-11653.
10.1002/anie.201805856.
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Hart, M;
White, ER;
Chen, J;
McGilvery, CM;
Pickard, CJ;
Michaelides, A;
Sella, A;
... Salzmann, CG; + view all
(2017)
Encapsulation and Polymerization of White Phosphorus Inside Single-Wall Carbon Nanotubes.
Angewandte Chemie International Edition
, 56
(28)
pp. 8144-8149.
10.1002/anie.201703585.
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Huang, K;
Rowe, P;
Chi, C;
Sreepal, V;
Bohn, T;
Zhou, K-G;
Su, Y;
... Nair, RR; + view all
(2020)
Cation-controlled wetting properties of vermiculite membranes and its promise for fouling resistant oil–water separation.
Nature Communications
, 11
(1)
, Article 1097. 10.1038/s41467-020-14854-4.
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Joly, L;
Tocci, G;
Merabia, S;
Michaelides, A;
(2016)
Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid-Solid Friction through Hydrogen Bonding.
The Journal of Physical Chemistry Letters
, 7
(7)
pp. 1381-1386.
10.1021/acs.jpclett.6b00280.
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Kiselev, A;
Bachmann, F;
Pedevilla, P;
Cox, SJ;
Michaelides, A;
Gerthsen, D;
Leisner, T;
(2016)
Active sites in heterogeneous ice nucleation-the example of K-rich feldspars.
Science
10.1126/science.aai8034.
(In press).
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Klimeš, J;
Bowler, DR;
Michaelides, A;
(2013)
Understanding the role of ions and water molecules in the NaCl dissolution process.
J Chem Phys
, 139
(23)
234702 - ?.
10.1063/1.4840675.
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Kyriakou, G;
Davidson, ER;
Peng, G;
Roling, LT;
Singh, S;
Boucher, MB;
Marcinkowski, MD;
... Sykes, EC; + view all
(2014)
Significant quantum effects in hydrogen activation.
ACS Nano
, 8
(5)
4827 - 4835.
10.1021/nn500703k.
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Le, Tran Thi Bao;
Finney, Aaron R;
Zen, Andrea;
Bui, Tai;
Tay, Weparn J;
Chellappah, Kuhan;
Salvalaglio, Matteo;
... Striolo, Alberto; + view all
(2023)
Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions.
Journal of Chemical Theory and Computation
10.1021/acs.jctc.3c00719.
(In press).
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Li, B;
Michaelides, A;
Scheffler, M;
(2006)
"Textbook" adsorption at "nontextbook" adsorption sites: Halogen atoms on alkali halide surfaces.
PHYS REV LETT
, 97
(4)
, Article 046802. 10.1103/PhysRevLett.97.046802.
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Li, XZ;
Probert, MIJ;
Alavi, A;
Michaelides, A;
(2010)
Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces.
PHYS REV LETT
, 104
(6)
, Article 066102. 10.1103/PhysRevLett.104.066102.
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Liriano, ML;
Carrasco, J;
Lewis, EA;
Murphy, CJ;
Lawton, TJ;
Marcinkowski, MD;
Therrien, AJ;
... Sykes, EC; + view all
(2016)
The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol.
The Journal of Chemical Physics
, 144
(9)
, Article 094703. 10.1063/1.4941560.
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Liriano, ML;
Gattinoni, C;
Lewis, EA;
Murphy, CJ;
Sykes, ECH;
Michaelides, A;
(2017)
Water-Ice Analogues of Polycyclic Aromatic Hydrocarbons: Water Nanoclusters on Cu(111).
Journal of the American Chemical Society
, 139
(18)
pp. 6403-6410.
10.1021/jacs.7b01883.
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Liriano, ML;
Larson, AM;
Gattinoni, C;
Carrasco, J;
Baber, AE;
Lewis, EA;
Murphy, CJ;
... Sykes, ECH; + view all
(2018)
Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111).
The Journal of Chemical Physics
, 149
(3)
, Article 034703. 10.1063/1.5035500.
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Lucci, FR;
Darby, MT;
Mattera, MF;
Ivimey, CJ;
Therrien, AJ;
Michaelides, A;
Stamatakis, M;
(2016)
Controlling Hydrogen Activation, Spillover, and Desorption with Pd-Au Single-Atom Alloys.
Journal of Physical Chemistry Letters
, 7
(3)
pp. 480-485.
10.1021/acs.jpclett.5b02400.
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Ma, M;
Tocci, G;
Michaelides, A;
Aeppli, G;
(2016)
Fast diffusion of water nanodroplets on graphene.
Nature Materials
, 15
(1)
pp. 66-71.
10.1038/nmat4449.
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Marcinkowski, MD;
Darby, MT;
Jilei, L;
Wimble, JM;
Lucci, FR;
Lee, S;
Michaelides, A;
... Sykes, ECH; + view all
(2018)
Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activation.
Nature Chemistry
, 10
pp. 325-332.
10.1038/nchem.2915.
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Mehlhorn, M;
Carrasco, J;
Michaelides, A;
Morgenstern, K;
(2009)
Local Investigation of Femtosecond Laser Induced Dynamics of Water Nanoclusters on Cu(111).
PHYS REV LETT
, 103
(2)
, Article 026101. 10.1103/PhysRevLett.103.026101.
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Michaelides, A;
(2016)
Nanoscience: Slippery when narrow.
Nature
, 537
(7619)
pp. 171-172.
10.1038/537171a.
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Michaelides, A;
Hu, P;
Lee, MH;
Alavi, A;
King, DA;
(2003)
Resolution of an ancient surface science anomaly: Work function change induced by N adsorption on W{100}.
PHYS REV LETT
, 90
(24)
, Article 246103. 10.1103/PhysRevLett.90.246103.
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Michaelides, A;
Manolopoulos, DE;
Vega, C;
Hamm, P;
Chandler, DW;
Brigham, EC;
Lester, MI;
(2016)
Editorial: The Future of Chemical Physics Conference 2016.
[Editorial comment].
The Journal of Chemical Physics
, 145
(22)
, Article 220401. 10.1063/1.4968588.
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Michaelides, A;
Martinez, TJ;
Alavi, A;
Kresse, G;
Manby, FR;
(2015)
Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces.
Journal of Chemical Physics
, 143
(10)
, Article 102601. 10.1063/1.4930182.
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Michaelides, A;
Ranea, VA;
de Andres, PL;
King, DA;
(2003)
General model for water monomer adsorption on close-packed transition and noble metal surfaces.
PHYS REV LETT
, 90
(21)
, Article 216102. 10.1103/PhysRevLett.90.216102.
|
|
|
Michaelides, A;
Slater, B;
(2017)
Melting the ice one layer at a time.
Proceedings of the National Academy of Sciences of the United States of America
, 114
(2)
pp. 195-197.
10.1073/pnas.1619259114.
|
|
|
Pan, D;
Liu, LM;
Tribello, GA;
Slater, B;
Michaelides, A;
Wang, E;
(2008)
Surface Energy and Surface Proton Order of Ice Ih.
PHYS REV LETT
, 101
(15)
, Article 155703. 10.1103/PhysRevLett.101.155703.
|
|
|
Pedevilla, P;
Cox, SJ;
Slater, B;
Michaelides, A;
(2016)
Can Ice-Like Structures Form on Non-Ice-Like Substrates? The Example of the K-feldspar Microcline.
Journal Of Physical Chemistry C
, 120
(12)
pp. 6704-6713.
10.1021/acs.jpcc.6b01155.
|
|
Pedevilla, P;
Fitzner, M;
Michaelides, A;
(2017)
What makes a good descriptor for heterogeneous ice nucleation on OH-patterned surfaces.
Physical Review B
, 96
, Article 115441. 10.1103/PhysRevB.96.115441.
|
|
|
Pedevilla, P;
Fitzner, M;
Sosso, GC;
Michaelides, A;
(2018)
Heterogeneous Seeded Molecular Dynamics as a Tool to Probe the Ice Nucleating Ability of Crystalline Surfaces.
Journal of Chemical Physics
, 149
(7)
, Article 072327. 10.1063/1.5029336.
|
|
|
Pronschinske, A;
Pedevilla, P;
Coughlin, B;
Murphy, CJ;
Lucci, FR;
Payne, MA;
Gellman, AJ;
... Sykes, EC; + view all
(2016)
Atomic-Scale Picture of the Composition, Decay, and Oxidation of Two-Dimensional Radioactive Films.
ACS Nano
10.1021/acsnano.5b06640.
|
|
Pronschinske, A;
Pedevilla, P;
Murphy, CJ;
Lewis, EA;
Lucci, FR;
Brown, G;
Pappas, G;
... Sykes, EC; + view all
(2015)
Enhancement of low-energy electron emission in 2D radioactive films.
[Letter].
Nature Materials
, 14
(9)
pp. 904-907.
10.1038/nmat4323.
|
|
Ranea, VA;
Michaelides, A;
Ramirez, R;
de Andres, PL;
Verges, JA;
King, DA;
(2004)
Water dimer diffusion on Pd{111} assisted by an H-bond donor-acceptor tunneling exchange.
PHYS REV LETT
, 92
(13)
, Article 136104. 10.1103/PhysRevLett.92.136104.
|
|
|
Réocreux, Romain;
Sykes, E Charles H;
Michaelides, Angelos;
Stamatakis, Michail;
(2022)
Stick or Spill? Scaling Relationships for the Binding Energies of Adsorbates on Single-Atom Alloy Catalysts.
Journal of Physical Chemistry Letters
, 13
(31)
pp. 7314-7319.
10.1021/acs.jpclett.2c01519.
|
|
Rosu-Finsen, Alexander;
Davies, Michael B;
Amon, Alfred;
Wu, Han;
Sella, Andrea;
Michaelides, Angelos;
Salzmann, Christoph G;
(2023)
Medium-density amorphous ice.
Science
, 379
(6631)
pp. 474-478.
10.1126/science.abq2105.
|
|
Rowe, P;
Csanyi, G;
Alfe, D;
Michaelides, A;
(2018)
Development of a machine learning potential for graphene.
Physical Review B
, 97
(5)
, Article 054303. 10.1103/PhysRevB.97.054303.
|
|
|
Rowe, P;
Deringer, VL;
Gasparotto, P;
Csányi, G;
Michaelides, A;
(2020)
An accurate and transferable machine learning potential for carbon.
The Journal of Chemical Physics
, 153
(3)
, Article 034702. 10.1063/5.0005084.
|
|
|
Santra, B;
Klimes, J;
Tkatchenko, A;
Alfè, D;
Slater, B;
Michaelides, A;
Car, R;
(2013)
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
The Journal of Chemical Physics
, 139
(15)
, Article 154702. 10.1063/1.4824481.
|
|
|
Schnadt, J;
Michaelides, A;
Knudsen, J;
Vang, RT;
Reuter, K;
Laegsgaard, E;
Scheffler, M;
(2006)
Revisiting the structure of the p(4x4) surface oxide on Ag(111).
PHYS REV LETT
, 96
(14)
, Article 146101. 10.1103/PhysRevLett.96.146101.
|
|
|
Schran, C;
Thiemann, FL;
Rowe, P;
Muller, EA;
Marsalek, O;
Michaelides, A;
(2021)
Machine learning potentials for complex aqueous made.
Proceedings of the National Academy of Sciences of the United States of America (PNAS)
, 118
(38)
10.1073/pnas.2110077118.
|
|
|
Schumann, J;
Bao, Y;
Hannagan, RT;
Sykes, ECH;
Stamatakis, M;
Michaelides, A;
(2021)
Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites.
Journal of Physical Chemistry Letters
, 12
pp. 10060-10067.
10.1021/acs.jpclett.1c02497.
|
|
Shephard, JJ;
Ling, S;
Sosso, GC;
Michaelides, A;
Slater, B;
Salzmann, CG;
(2017)
Is High-Density Amorphous Ice Simply a "Derailed" State along the Ice I to Ice IV Pathway?
The Journal of Physical Chemistry Letters
, 8
(7)
pp. 1645-1650.
10.1021/acs.jpclett.7b00492.
|
|
Sherrill, CD;
Manolopoulos, DE;
Martínez, TJ;
Michaelides, A;
(2020)
Electronic structure software.
The Journal of Chemical Physics
, 153
(7)
, Article 070401. 10.1063/5.0023185.
|
|
Shi, Benjamin X;
Kapil, Venkat;
Zen, Andrea;
Chen, Ji;
Alavi, Ali;
Michaelides, Angelos;
(2022)
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides.
The Journal of Chemical Physics
, 156
(12)
, Article 124704. 10.1063/5.0087031.
|
|
Shi, Benjamin X;
Zen, Andrea;
Kapil, Venkat;
Nagy, Peter R;
Gruneis, Andreas;
Michaelides, Angelos;
(2023)
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments.
Journal of the American Chemical Society
, 145
(46)
pp. 25372-25381.
10.1021/jacs.3c09616.
|
|
|
Shi, BX;
Della Pia, F;
Al-Hamdani, YS;
Michaelides, A;
Alfè, D;
Zen, A;
(2025)
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset.
Journal of Chemical Physics
, 162
(14)
, Article 144107. 10.1063/5.0254021.
|
|
Skipper, N;
Taylor, D;
Cox, S;
Michaelides, A;
Youngs, T;
Soper, A;
Totton, T;
... Arjmandi, M; + view all
(2018)
Formation of methane clathrate hydrates at elevated pressures and in the presence of nanoparticles.
Journal of the American Chemical Society
, 140
(9)
pp. 3277-3284.
10.1021/jacs.7b12050.
|
|
|
Slater, B;
Michaelides, A;
(2019)
Surface premelting of water ice.
Nature Reviews Chemistry
, 3
pp. 172-188.
10.1038/s41570-019-0080-8.
|
|
Slater, B;
Michaelides, A;
Salzmann, CG;
Lohmann, U;
(2015)
A blue-sky approach to understanding cloud formation.
Bulletin of the American Meteorological Society
, 97
(10)
pp. 1797-1802.
10.1175/BAMS-D-15-00131.1.
|
|
Sosso, GC;
Chen, J;
Cox, SJ;
Fitzner, M;
Pedevilla, P;
Zen, A;
Michaelides, A;
(2016)
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations.
Chemical Reviews
, 116
(12)
pp. 7078-7116.
10.1021/acs.chemrev.5b00744.
|
|
|
Sosso, GC;
Li, T;
Donadio, D;
Tribello, GA;
Michaelides, A;
(2016)
Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite.
Journal of Physical Chemistry Letters
, 7
(13)
pp. 2350-2355.
10.1021/acs.jpclett.6b01013.
|
|
Sosso, GC;
Tribello, GA;
Zen, A;
Pedevilla, P;
Michaelides, A;
(2016)
Ice formation on kaolinite: Insights from molecular dynamics simulations.
Journal of Chemical Physics
, 145
(21)
, Article 211927. 10.1063/1.4968796.
|
|
Sosso, GC;
Whale, TF;
Holden, MA;
Pedevilla, P;
Murray, BJ;
Michaelides, A;
(2018)
Unravelling the origins of ice nucleation on organic crystals.
Chemical Science
, 9
(42)
pp. 8077-8088.
10.1039/c8sc02753f.
|
|
|
Stamatakis, M;
Darby, MT;
Michaelides, A;
Sykes, ECH;
(2018)
Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys.
Journal of Physical Chemistry Letters
, 9
pp. 5636-5646.
10.1021/acs.jpclett.8b01888.
|
|
Striolo, A;
Michaelides, A;
Joly, L;
(2016)
The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus.
Annual Review of Chemical and Biomolecular Engineering
, 7
pp. 533-556.
10.1146/annurev-chembioeng-080615-034455.
|
|
Thiemann, Fabian L;
Schran, Christoph;
Rowe, Patrick;
Müller, Erich A;
Michaelides, Angelos;
(2022)
Water Flow in Single-Wall Nanotubes: Oxygen Makes It Slip, Hydrogen Makes It Stick.
ACS Nano
10.1021/acsnano.2c02784.
(In press).
|
|
Thiemann, FL;
Rowe, P;
Muller, EA;
Michaelides, A;
(2020)
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling.
Journal of Physical Chemistry C
, 124
(40)
pp. 22278-22290.
10.1021/acs.jpcc.0c05831.
|
|
|
Thiemann, FL;
Rowe, P;
Zen, A;
Müller, EA;
Michaelides, A;
(2021)
Defect-Dependent Corrugation in Graphene.
Nano Letters
, 21
(19)
pp. 8143-8150.
10.1021/acs.nanolett.1c02585.
|
|
Tocci, G;
Hussain, H;
woolcot, T;
torrelles, X;
Pang, CL;
Humphrey, DS;
Yim, CM;
... Thornton, G; + view all
(2016)
Structure of a model TiO2 photocatalytic interface.
Nature Materials
, 16
(4)
pp. 461-466.
10.1038/nmat4793.
|
 |
|
Tocci, G;
Joly, L;
Michaelides, A;
(2014)
Friction of water on graphene and hexagonal boron nitride from ab initio methods: very different slippage despite very similar interface structures.
Nano Letters
, 14
(12)
pp. 6872-6877.
10.1021/nl502837d.
|
|
Tocci, G;
Michaelides, A;
(2014)
Solvent-Induced Proton Hopping at a Water-Oxide Interface.
J Phys Chem Lett
, 5
(3)
474 - 480.
10.1021/jz402646c.
|
|
|
Tribello, Gareth A;
Bonomi, Massimiliano;
Bussi, Giovanni;
Camilloni, Carlo;
Armstrong, Blake I;
Arsiccio, Andrea;
Aureli, Simone;
... Wu, Jiangbo; + view all
(2025)
PLUMED Tutorials: A collaborative, community-driven learning ecosystem.
Journal of Chemical Physics
, 162
(9)
, Article 092501. 10.1063/5.0251501.
|
|
Tsatsoulis, T;
Hummel, F;
Usvyat, D;
Schütz, M;
Booth, GH;
Binnie, SS;
Gillan, MJ;
... Grüneis, A; + view all
(2017)
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.
The Journal of Chemical Physics
, 146
(20)
, Article 204108. 10.1063/1.4984048.
|
|
Vlaisavljevich, B;
Huck, J;
Hulvey, Z;
Lee, K;
Mason, JA;
Neaton, JB;
Long, JR;
... Smit, B; + view all
(2017)
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks.
Journal of Physical Chemistry A
, 121
(21)
pp. 4139-4151.
10.1021/acs.jpca.7b00076.
|
|
|
Wang, Yicheng;
Schumann, Julia;
Happel, Elizabeth E;
Çınar, Volkan;
Sykes, E Charles H;
Stamatakis, Michail;
Michaelides, Angelos;
(2022)
Observation and Characterization of Dicarbonyls on a RhCu Single-Atom Alloy.
Journal of Physical Chemistry Letters
, 13
(27)
pp. 6316-6322.
10.1021/acs.jpclett.2c01596.
|
|
Wang, L;
Chen, J;
Cox, SJ;
Liu, L;
Sosso, GC;
Li, N;
Gao, P;
... Bai, X; + view all
(2021)
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries.
Physical Review Letters
, 126
(13)
, Article 136001. 10.1103/PhysRevLett.126.136001.
|
|
|
Wang, ZT;
Darby, MT;
Therrien, AJ;
El-Soda, M;
Michaelides, A;
Stamatakis, M;
Sykes, ECH;
(2016)
Preparation, Structure, and Surface Chemistry of Ni-Au Single Atom Alloys.
Journal of Physical Chemistry C
, 120
(25)
pp. 13574-13580.
10.1021/acs.jpcc.6b03473.
|
|
Weiss, EA;
Michaelides, A;
Jensen, L;
Reichman, DR;
Zhu, X;
Brigham, EC;
Lian, T;
(2020)
Chemical physics of materials.
Journal of Chemical Physics
, 153
(10)
, Article 100402. 10.1063/5.0026818.
|
|
|
Yim, CM;
Chen, J;
Zhan, Y;
Shaw, B-J;
Pang, CL;
Grinter, DC;
Bluhm, H;
... Thornton, G; + view all
(2018)
Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110).
Journal of Physical Chemistry Letters
, 9
(17)
pp. 4865-4871.
10.1021/acs.jpclett.8b01904.
|
|
Zen, Andrea;
Bui, Tai;
Bao Le, Tran Thi;
Tay, Weparn J;
Chellappah, Kuhan;
Collins, Ian R;
Rickman, Richard D;
... Michaelides, Angelos; + view all
(2022)
Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions.
The Journal of Physical Chemistry C
10.1021/acs.jpcc.2c01306.
(In press).
|
|
Zen, A;
Brandenburg, JG;
Klimeš, J;
Tkatchenko, A;
Alfè, D;
Michaelides, A;
(2018)
Fast and accurate quantum Monte Carlo for molecular crystals.
Proceedings of the National Academy of Sciences of the United States of America (PNAS)
10.1073/pnas.1715434115.
(In press).
|
|
|
Zen, A;
Brandenburg, JG;
Michaelides, A;
Alfè, D;
(2019)
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias.
The Journal of Chemical Physics
, 151
(13)
, Article 134105. 10.1063/1.5119729.
|
|
Zen, A;
Roch, LM;
Cox, SJ;
Hu, XL;
Sorella, S;
Alfe, D;
Michaelides, A;
(2016)
Toward Accurate Adsorption Energetics on Clay Surfaces.
The Journal Of Physical Chemistry C
, 120
(46)
pp. 26402-26413.
10.1021/acs.jpcc.6b09559.
|
|
Zen, A;
Sorella, S;
Gillan, MJ;
Michaelides, A;
Alfè, D;
(2016)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step.
Physical Review B - Condensed Matter and Materials Physics
, 93
(24)
, Article 241118. 10.1103/PhysRevB.93.241118.
|
Working / discussion paper
|
Pia, Flaviano Della;
Zen, Andrea;
Alfè, Dario;
Michaelides, Angelos;
(2022)
DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory.
arXiv: Ithaca, NY, USA.
|
Conference item
|
Darby, M;
Sykes, ECH;
Michaelides, A;
Stamatakis, M;
(2016)
Towards the Development of Single Atom Alloy Catalysts As a Means of Escaping Linear Scaling Relations.
Presented at: 2016 AIChE Annual Meeting, San Francisco, CA, USA.
|
Thesis
|
Al-Hamdani, YS;
(2016)
Theoretical approach towards accurate molecular interactions with low dimensional substrates.
Doctoral thesis , UCL (University College London).
|
|
Pedevilla, P;
(2017)
From gold to dust: a computational journey.
Doctoral thesis , UCL (University College London).
|
|
Tocci, G;
(2014)
Realistic modelling of water/solid interfaces from ab Initio molecular dynamics.
Doctoral thesis , UCL (University College London).
|
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