Publications (57)
Water on hexagonal boron nitride from diffusion Monte Carlo
Yasmine S. Al-Hamdani, Ming Ma, Dario Alfè +2
Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole
Chiara Gattinoni, Angelos Michaelides
Heterogeneous Seeded Molecular Dynamics as a Tool to Probe the Ice Nucleating Ability of Crystalline Surfaces
Philipp Pedevilla, Martin Fitzner, Gabriele C. Sosso +1
Fast and accurate quantum Monte Carlo for molecular crystals
Andrea Zen, Jan Gerit Brandenburg, JiÅà KlimeÅ¡ +3
Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small molecules
Yasmine S. Al-Hamdani, Dario Alfè, O. Anatole von Lilienfeld +1
Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding
Wei Liu, Javier Carrasco, Biswajit Santra +3
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
JiÅà KlimeÅ¡, Angelos Michaelides
Double-layer ice from first principles
Ji Chen, Georg Schusteritsch, Chris J. Pickard +2
The Microscopic Features of Heterogeneous Ice Nucleation May Affect the Macroscopic Morphology of Atmospheric Ice Crystals
Stephen J. Cox, Zamaan Raza, Shawn M. Kathmann +2
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
Gabriele C. Sosso, Ji Chen, Stephen J. Cox +4
Ice is Born in Low-Mobility Regions of Supercooled Liquid Water
Martin Fitzner, Gabriele C. Sosso, Stephen J. Cox +1
The role of van der Waals forces in water adsorption on metals
Javier Carrasco, JiÅà KlimeÅ¡, Angelos Michaelides
Exploring water adsorption on isoelectronically doped graphene using alchemical derivatives
Yasmine S. Al-Hamdani, Angelos Michaelides, O. Anatole von Lilienfeld
Fast diffusion of water nanodroplets on graphene
Ming Ma, Gabriele Tocci, Angelos Michaelides +1
Solvent Induced Proton Hopping at a Water-Oxide Interface
Gabriele Tocci, Angelos Michaelides
Coupled cluster benchmarks of water monomers and dimers extracted from DFT liquid water: the importance of monomer deformations
Biswajit Santra, Angelos Michaelides, Matthias Scheffler
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs
Wei Fang, Ji Chen, Mariana Rossi +3
The Interplay of Covalency, Hydrogen Bonding and Dispersion Leads to a Long Range Chiral Network: The Example of 2-Butanol
Melissa L. Liriano, Javier Carrasco, Emily A. Lewis +6
Understanding the role of ions and water molecules in the NaCl dissolution process
JiÅà KlimeÅ¡, David R. Bowler, Angelos Michaelides
Quantum effects in the diffusion of hydrogen on Ru(0001)
Eliza M. McIntosh, K. Thor Wikfeldt, John Ellis +2
What Makes a Good Descriptor for Heterogeneous Ice Nucleation on OH-Patterned Surfaces
Philipp Pedevilla, Martin Fitzner, Angelos Michaelides
Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Honeycomb Crystals
Yexin Feng, Ji Chen, Wei Fang +3
Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures
Xin-Zheng Li, Brent Walker, Matthew I. J. Probert +3
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
Theodoros Tsatsoulis, Felix Hummel, Denis Usvyat +7
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
Javier Carrasco, Wei Liu, Angelos Michaelides +1
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity
Stephen J. Cox, Shawn M. Kathmann, Ben Slater +1
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
Biswajit Santra, JiÅà KlimeÅ¡, Alexandre Tkatchenko +5
A Machine Learning Potential for Graphene
Patrick Rowe, Gábor Csányi, Dario Alfè +1
Boosting the accuracy and speed of quantum Monte Carlo: size-consistency and time-step
Andrea Zen, Sandro Sorella, Michael J. Gillan +2
2D ice from first principles: structures and phase transitions
Ji Chen, Georg Schusteritsch, Chris J. Pickard +2
Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides
Chiara Gattinoni, Angelos Michaelides
Ice Formation on Kaolinite: Insights from Molecular Dynamics Simulations
Gabriele C. Sosso, Gareth A. Tribello, Andrea Zen +2
Stability of Complex Biomolecular Structures: Vander Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects
Mariana Rossi, Wei Fang, Angelos Michaelides
Quantum simulation of low-temperature metallic liquid hydrogen
Ji Chen, Xin-Zheng Li, Qianfan Zhang +5
Nature of proton transport in a water-filled carbon nanotube and in liquid water
Ji Chen, Xin-Zheng Li, Qianfan Zhang +2
Is High-density Amorphous Ice Simply a 'Derailed' State along the Ice I to Ice IV Pathway?
Jacob J. Shephard, Sanliang Ling, Gabriele C. Sosso +3
How strongly do hydrogen and water molecules stick to carbon nanomaterials?
Yasmine S. Al-Hamdani, Dario Alfè, Angelos Michaelides
Evidence for Stable Square Ice from Quantum Monte Carlo
Ji Chen, Andrea Zen, Jan Gerit Brandenburg +2
On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods
Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner +6
Benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their Description of sI Methane Hydrate against Diffusion Monte Carlo
Stephen J. Cox, Michael D. Towler, Dario Alfè +1
To wet or not to wet? Dispersion forces tip the balance for water-ice on metals
Javier Carrasco, Biswajit Santra, JiÅà KlimeÅ¡ +1
Van der Waals density functionals applied to solids
JiÅà KlimeÅ¡, David R. Bowler, Angelos Michaelides
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
Biswajit Santra, JiÅà KlimeÅ¡, Dario Alfè +5
Unravelling the Origins of Ice Nucleation on Organic Crystals
Gabriele C. Sosso, Thomas F. Whale, Mark A. Holden +3
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity
Martin Fitzner, Gabriele C Sosso, Stephen J Cox +1
Friction of Water on Graphene and Hexagonal Boron Nitride from ab initio Methods: Very Different Slippage Despite Very Similar Interface Structures
Gabriele Tocci, Laurent Joly, Angelos Michaelides
Experimental and theoretical study of oxygen adsorption structures on Ag(111)
Joachim Schnadt, Jan Knudsen, Xiao Liang Hu +7
A molecular perspective of water at metal interfaces
Javier Carrasco, Andrew Hodgson, Angelos Michaelides
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
Martin Fitzner, Laurent Joly, Ming Ma +3
On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions
Biswajit Santra, Angelos Michaelides, Martin Fuchs +3
The quantum nature of hydrogen
Wei Fang, Ji Chen, Yexin Feng +2
Toward Accurate Adsorption Energetics on Clay Surfaces
Andrea Zen, Loïc M Roch, Stephen J Cox +4
Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)
Melissa L. Liriano, Amanda M. Larson, Chiara Gattinoni +9
Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite
Gabriele C. Sosso, Tianshu Li, Davide Donadio +2
On how good DFT exchange-correlation functionals are for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
Biswajit Santra, Angelos Michaelides, Matthias Scheffler
Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
Yasmine S. Al-Hamdani, Dario Alfè, O. Anatole von Lilienfeld +1
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers
Stephen J. Cox, Shawn M. Kathmann, Ben Slater +1