Browse by UCL people
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Number of items: 29.
Article
Al-Hamdani, Yasmine S;
Zen, Andrea;
Alfè, Dario;
(2023)
Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo.
The Journal of Chemical Physics
, 159
(20)
, Article 204708. 10.1063/5.0174232.
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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;
Nagy, PR;
Zen, A;
Barton, D;
Kállay, M;
Brandenburg, JG;
Tkatchenko, A;
(2021)
Interactions between large molecules pose a puzzle for reference quantum mechanical methods.
Nature Communications
, 12
(1)
, Article 3927. 10.1038/s41467-021-24119-3.
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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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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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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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Della Pia, Flaviano;
Shi, Benjamin X;
Al-Hamdani, Yasmine S;
Alfé, Dario;
Anderson, Tyler A;
Barborini, Matteo;
Benali, Anouar;
... Zen, Andrea; + view all
(2025)
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.
Journal of Chemical Physics
, 163
(10)
, Article 104110. 10.1063/5.0272974.
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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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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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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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Keal, TW;
Elena, AM;
Sokols, A;
Stoneham, K;
Probert, MIJ;
Cucinotta, CS;
Willock, DJ;
... Woodley, S; + view all
(2022)
Materials and Molecular Modelling at the Exascale.
Computing in Science and Engineering
10.1109/MCSE.2022.3141328.
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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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Nakano, Kousuke;
Sorella, Sandro;
Alfe, Dario;
Zen, Andrea;
(2024)
Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons.
Journal of Chemical Theory and Computation
, 20
(11)
pp. 4591-4604.
10.1021/acs.jctc.4c00139.
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Nakano, K;
Attaccalite, C;
Barborini, M;
Capriotti, L;
Casula, M;
Coccia, E;
Dagrada, M;
... Sorella, S; + view all
(2020)
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo.
The Journal of Chemical Physics
, 152
, Article 204121. 10.1063/5.0005037.
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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.
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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.
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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.
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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.
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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.
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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.
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Tyagi, Ritaj;
Zen, Andrea;
Voora, Vamsee K;
(2023)
Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules.
Journal of Physical Chemistry A
, 127
(28)
pp. 5823-5832.
10.1021/acs.jpca.3c02291.
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Zen, A;
Grüneis, A;
Alfè, D;
Rossi, M;
(2022)
Beyond GGA total energies for solids and surfaces.
The Journal of Chemical Physics
, 157
(5)
, Article 050401. 10.1063/5.0107716.
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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).
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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).
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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.
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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.
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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.
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Working / discussion paper
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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.
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