CAMD Publications

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction

Flores, Raul A. ; Paolucci, Christopher ; Winther, Kirsten T. ; Jain, Ankit ; Torres, Jose Antonio Garrido ; Aykol, Muratahan ; Montoya, Joseph ; Norskov, Jens K. ; Bajdich, Michal ; Bligaard, Thomas
in: Chemistry of Materials, vol: 32, issue: 13, pages: 5854-5863

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1021/acs.chemmater.0c01894

A library of ab initio Raman spectra for automated identification of 2D materials

Taghizadeh, Alireza ; Leffers, Ulrik ; Pedersen, Thomas Garm ; Thygesen, Kristian Sommer
in: Nature Communications, vol: 11, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1038/s41467-020-16529-6

Anisotropic properties of monolayer 2D materials: An overview from the C2DB database

Vannucci, Luca ; Petralanda, Urko ; Rasmussen, Asbjørn ; Olsen, Thomas ; Thygesen, Kristian Sommer
in: Journal of Applied Physics, vol: 128, issue: 10

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1063/5.0021237

Autonomous intelligent agents for accelerated materials discovery

Montoya, Joseph H. ; Winther, Kirsten T. ; Flores, Raul A. ; Bligaard, Thomas ; Hummelshøj, Jens S. ; Aykol, Muratahan
in: Chemical Science, vol: 11, issue: 32, pages: 8517-8532

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1039/d0sc01101k

Bayesian error estimation in density functional theory

Christensen, Rune ; Bligaard, Thomas ; Jacobsen, Karsten Wedel
part of: Uncertainty Quantification in Multiscale Materials Modeling, pages: 77-91, 2020

Type: Book chapter (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1016/B978-0-08-102941-1.00003-1

Conductance of quantum spin Hall edge states from first principles: The critical role of magnetic impurities and inter-edge scattering

Vannucci, Luca ; Olsen, Thomas ; Thygesen, Kristian Sommer
in: Physical Review B, vol: 101, issue: 15

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1103/physrevb.101.155404

DeiC Super Computing 2019 Report

Boye, Mads ; Bortolozzo, Pietro Antonio ; Hansen, Niels Carl ; Happe, Hans Henrik ; Madsen, Erik Østergaard ; Nielsen, Ole Holm ; Visling, Jannick

Type: Report (Peer reviewed)

Status: Published | Year: 2020

DFT simulation of the X-ray diffraction pattern of aluminum-ion-intercalated graphite used as the cathode material of the aluminum-ion battery

Li, Jiang ; Liu, Qinghua ; Flores, Raul Abram ; Lemmon, John ; Bligaard, Thomas
in: Physical Chemistry Chemical Physics, vol: 22, issue: 10, pages: 5969-5975

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1039/c9cp06394c

Electrically controlled dielectric band gap engineering in a two-dimensional semiconductor

Riis-Jensen, Anders C. ; Lu, Jiong ; Thygesen, Kristian Sommer
in: Physical Review B, vol: 101, issue: 12

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1103/physrevb.101.121110

Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies

Hamamoto, Yuji ; Wella, Sasfan Arman ; Inagaki, Kouji ; Abild-Pedersen, Frank ; Bligaard, Thomas ; Hamada, Ikutaro ; Morikawa, Yoshitada
in: Physical Review B, vol: 102, issue: 7

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1103/PhysRevB.102.075408

First principles Heisenberg models of 2D magnetic materials: the importance of quantum corrections to the exchange coupling

Torelli, Daniele ; Olsen, Thomas
in: Journal of Physics: Condensed Matter

Type: Journal article (Peer reviewed)

Status: Accepted/In press | Year: 2020 | DOI: https://doi.org/10.1088/1361-648x/ab8664

Reversible and concerted atom diffusion on supported gold nanoparticles

Liu, Pei ; Madsen, Jacob ; Schiøtz, Jakob ; Wagner, Jakob Birkedal ; Hansen, Thomas Willum
in: Journal of Physics: Materials, vol: 3, issue: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1088/2515-7639/ab82b4

Single-photon emitters in hexagonal boron nitride: a review of progress

Sajid, A. ; Ford, Michael J. ; Reimers, Jeffrey R.
in: Reports on Progress in Physics, vol: 83, issue: 4

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1088/1361-6633/ab6310

Towards Photoferroic Materials by Design: Recent Progresses and Perspective

Castelli, Ivano E. ; Olsen, Thomas ; Chen, Yunzhong
in: Journal of Physics: Energy, vol: 2, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2020 | DOI: https://doi.org/10.1088/2515-7655/ab428c

A Protocol for Fast Prediction of Electronic and Optical Properties of Donor-Acceptor Polymers Using Density Functional Theory and the Tight-Binding Method

Mesta, Murat ; Chang, Jinhyun ; Shil, Suranjan ; Thygesen, Kristian Sommer ; García Lastra, Juan Maria
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 123, issue: 23, pages: 4980-4989

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1021/acs.jpca.9b02391

Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies

Olsen, Thomas ; Thygesen, Kristian Sommer ; Patrick, Cristopher E. ; Bates, Jefferson E. ; Ruzsinszky, Adrienn
in: n p j Computational Materials, vol: 5

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1038/s41524-019-0242-8

Calculating critical temperatures for ferromagnetic order in two-dimensional materials

Torelli, Daniele ; Olsen, Thomas
in: 2D materials, vol: 6, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1088/2053-1583/aaf06d

Classifying the Electronic and Optical Properties of Janus Monolayers

Riis-Jensen, Anders Christian ; Deilmann, Thorsten ; Olsen, Thomas ; Thygesen, Kristian Sommer
in: ACS Nano, vol: 13, issue: 11, pages: 13354-13364

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1021/acsnano.9b06698

Definition of a scoring parameter to identify low-dimensional materials components

Larsen, Peter Mahler ; Pandey, Mohnish ; Strange, Mikkel ; Jacobsen, Karsten Wedel
in: Physical Review Materials, vol: 3, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1103/PhysRevMaterials.3.034003

Discovering two-dimensional topological insulators from high-throughput computations

Olsen, Thomas ; Andersen, Erik ; Okugawa, Takuya ; Torelli, Daniele ; Deilmann, Thorsten ; Thygesen, Kristian S.
in: Physical Review Materials, vol: 3, issue: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1103/PhysRevMaterials.3.024005

Edge-dependent reflection and inherited fine structure of higher-order plasmons in graphene nanoribbons

Wedel, Kåre Obel ; Mortensen, N. Asger ; Thygesen, Kristian S. ; Wubs, Martijn
in: Physical Review B, vol: 99, issue: 4

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1103/PhysRevB.99.045411

Efficient first principles simulation of electron scattering factors for transmission electron microscopy

Susi, Toma ; Madsen, Jacob ; Ludacka, Ursula ; Mortensen, Jens Jørgen ; Pennycook, Timothy J. ; Lee, Zhongbo ; Kotakoski, Jani ; Kaiser, Ute ; Meyer, Jannik C.
in: Ultramicroscopy, vol: 197, pages: 16-22

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1016/j.ultramic.2018.11.002

EM Samples Under Pressure

Hansen, Thomas W. ; Nielsen, Monia Runge ; Liu, Pei ; Madsen, Jacob ; Schiøtz, Jakob ; Wagner, Jakob B.
Presented at: DENSsolutions Climate workshop

Type: Sound/Visual production (digital)

Status: Published | Year: 2019

Enhancing and Controlling Plasmons in Janus MoSSe-Graphene Based van der Waals Heterostructures

Cavalcante, L. S. R. ; Gjerding, M. N. ; Chaves, Andrey ; Thygesen, K. S.
in: Journal of Physical Chemistry C, vol: 123, issue: 26, pages: 16373-16379

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1021/acs.jpcc.9b04000

Finite-momentum exciton landscape in mono- and bilayer transition metal dichalcogenides

Deilmann, Thorsten ; Thygesen, Kristian Sommer
in: 2D materials, vol: 6, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1088/2053-1583/ab0e1d

High-Entropy Alloys as a Discovery Platform for Electrocatalysis

Batchelor, Thomas A.A. ; Pedersen, Jack K. ; Winther, Simon H. ; Castelli, Ivano E. ; Jacobsen, Karsten W. ; Rossmeisl, Jan
in: Joule, vol: 3, issue: 3, pages: 834-845

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1016/j.joule.2018.12.015

High throughput computational screening for 2D ferromagnetic materials: the critical role of anisotropy and local correlations

Torelli, Daniele ; Thygesen, Kristian Sommer ; Olsen, Thomas
in: 2D materials, vol: 6, issue: 4

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1088/2053-1583/ab2c43

Important role of screening the electron-hole exchange interaction for the optical properties of molecules near metal surfaces

Deilmann, Thorsten ; Thygesen, Kristian Sommer
in: Physical Review B, vol: 99, issue: 4

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1103/PhysRevB.99.045133

In situ Probing of Nanostructure Surfaces

Hansen, Thomas W. ; Nielsen, Monia R. ; Liu, Pei ; Schlexer, Philomena ; Madsen, Jacob ; Andersen, Anton B. ; Schiøtz, Jakob ; Sebök, Béla ; Chorkendorff, Ib ; Wagner, Jakob B.
Presented at: Microscopy and Microanalysis 2019

Type: Conference abstract for conference (Peer reviewed)

Status: Published | Year: 2019

Local Bayesian optimizer for atomic structures

Garijo del Río, Estefanía ; Mortensen, Jens Jørgen ; Jacobsen, Karsten Wedel
in: Physical Review B, vol: 100, issue: 10

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1103/PhysRevB.100.104103

Materials property prediction using symmetry-labeled graphs as atomic position independent descriptors

Jørgensen, Peter Bjørn ; Garijo del Río, Estefanía ; Schmidt, Mikkel Nørgaard ; Jacobsen, Karsten Wedel
in: Physical Review B, vol: 100, issue: 10

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1103/PhysRevB.100.104114

Reply to comment on 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals'

Haastrup, Sten ; Strange, Mikkel ; Pandey, Mohnish ; Deilmann, Thorsten ; Schmidt, Per Simmendefeldt ; Hinsche, Nicki Frank ; Gjerding, Morten Niklas ; Torelli, Daniele ; Larsen, Peter Mahler ; Riis-Jensen, Anders Christian ; Gath, Jakob ; Jacobsen, Karsten Wedel ; Mortensen, Jens Jørgen ; Olsen, Thomas ; Thygesen, Kristian Sommer
in: 2D materials, vol: 6, issue: 4

Type: Journal article

Status: Published | Year: 2019 | DOI: https://doi.org/10.1088/2053-1583/ab2f00

Role of Long-Range Dispersion Forces in Modeling of MXenes as Battery Electrode Materials

Tygesen, Alexander S. ; Pandey, Mohnish ; Vegge, Tejs ; Thygesen, Kristian Sommer ; García-Lastra, Juan M.
in: The Journal of Physical Chemistry Part C, vol: 123, issue: 7, pages: 4064-4071

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1021/acs.jpcc.8b11663

Shining Light on Sulﬁde Perovskites: LaYS₃ Material Properties and Solar Cells

Crovetto, Andrea ; Nielsen, Rasmus ; Pandey, Mohnish ; Watts, Lowell ; Labram, John G. ; Geisler, Mathias ; Stenger, Nicolas ; Jacobsen, Karsten Wedel ; Hansen, Ole ; Seger, Brian ; Chorkendorff, Ib ; Vesborg, Peter Christian Kjærgaard
in: Chemistry of Materials, vol: 31, issue: 9, pages: 3359-3369

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1021/acs.chemmater.9b00478

Size-Dependence of the Melting Temperature of Individual Au Nanoparticles

Schlexer, Philomena ; Andersen, Anton Bay ; Sebok, Bela ; Chorkendorff, Ib ; Schiøtz, Jakob ; Hansen, Thomas W.
in: Particle & Particle Systems Characterization, vol: 36, issue: 3

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1002/ppsc.201800480

Spontaneous breaking of time-reversal symmetry at the edges of 1T′ monolayer transition metal dichalcogenides

Jelver, Line ; Stradi, Daniele ; Stokbro, Kurt ; Olsen, Thomas ; Jacobsen, Karsten Wedel
in: Physical Review B, vol: 99, issue: 15

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1103/PhysRevB.99.155420

The Materials Research Platform

Aykol, Muratahan ; Hummelshøj, Jens S. ; Anapolsky, Abraham ; Aoyagi, Koutarou ; Bazant, Martin Z. ; Bligaard, Thomas ; Braatz, Richard D. ; Broderick, Scott ; Cogswell, Daniel ; Dagdelen, John ; Drisdell, Walter ; Garcia, Edwin ; Garikipati, Krishna ; Gavini, Vikram ; Gent, William E. ; Giordano, Livia ; Gomes, Carla P. ; Gomez-Bombarelli, Rafael ; Balaji Gopal, Chirranjeevi ; Gregoire, John M. ; Grossman, Jeffrey C. ; Herring, Patrick ; Hung, Linda ; Jaramillo, Thomas F. ; King, Laurie ; Kwon, Ha Kyung ; Maekawa, Ryosuke ; Minor, Andrew M. ; Montoya, Joseph H. ; Mueller, Tim ; Ophus, Colin ; Rajan, Krishna ; Ramprasad, Rampi ; Rohr, Brian ; Schweigert, Daniel ; Shao-Horn, Yang ; Suga, Yoshinori ; Suram, Santosh K. ; Viswanathan, Venkatasubramanian ; Whitacre, Jay F. ; Willard, Adam P. ; Wodo, Olga ; Wolverton, Chris ; Storey, Brian D.
in: Matter, vol: 1, issue: 6, pages: 1433-1438

Type: Comment/debate (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1016/j.matt.2019.10.024

Theory and simulations of critical temperatures in CrI3 and other 2D materials: Easy-axis magnetic order and easy-plane Kosterlitz-Thouless transitions

Olsen, Thomas
in: M R S Communications, vol: 9, issue: 4, pages: 1142-1150

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1557/mrc.2019.117

Transformations of supported gold nanoparticles observed by in situ electron microscopy

Liu, Pei ; Wu, Tiantian ; Madsen, Jacob ; Schiøtz, Jakob ; Wagner, Jakob Birkedal ; Hansen, Thomas Willum
in: Nanoscale, vol: 11, issue: 24, pages: 11885-11891

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1039/c9nr02731a

A Deep Learning Approach to Identify Local Structures in Atomic-Resolution Transmission Electron Microscopy Images

Madsen, Jacob ; Liu, Pei ; Kling, Jens ; Wagner, Jakob Birkedal ; Hansen, Thomas Willum ; Winther, Ole ; Schiøtz, Jakob
in: Advanced Theory and Simulations, vol: 1, issue: 8

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1002/adts.201800037

Approaches to Quantifying the Dynamics of Nanostructures using in situ Electron Microscopy

Hansen, Thomas W. ; Liu, Pei ; Madsen, Jacob ; Nielsen, Monia Runge ; Schiøtz, Jakob ; Wagner, Jakob B.
Presented at: Microscopy & Microanalysis 2018

Type: Conference abstract for conference (Peer reviewed)

Status: Published | Year: 2018

Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory

Schmidt, Per Simmendefeldt ; Thygesen, Kristian Sommer
in: Journal of Physical Chemistry C, vol: 122, issue: 8, pages: 4381-4390

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1021/acs.jpcc.7b12258

clean energy materials innovation challenge

Vegge, Tejs ; Thygesen, Kristian Sommer ; Aspuru-Guzik, Alan
Report name: clean energy materials innovation challenge, (ISBN: 978-87-93458-57-4), pages: 81-88

Type: Report chapter (Peer reviewed)

Status: Published | Year: 2018

Computational Screening of Light-absorbing Materials for Photoelectrochemical Water Splitting

Castelli, Ivano E. ; Kuhar, Korina ; Pandey, Mohnish ; Jacobsen, Karsten W.
part of: Advances in Photoelectrochemical Water Splitting , pages: 62-99, 2018

Type: Book chapter (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1039/9781782629863-00062

Correction to Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

Melander, Marko ; Jónsson, Elvar Örn ; Mortensen, Jens Jørgen ; Vegge, Tejs ; García Lastra, Juan Maria
in: Journal of Chemical Theory and Computation, vol: 14, issue: 2, pages: 1170

Type: Comment/debate (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1021/acs.jctc.8b00053

Dissociation of two-dimensional excitons in monolayer WSe₂

Massicotte, Mathieu ; Vialla, Fabien ; Schmidt, Peter ; Lundeberg, Mark B. ; Latini, Simone ; Haastrup, Sten ; Danovich, Mark ; Davydovskaya, Diana ; Watanabe, Kenji ; Taniguchi, Takashi ; Fal'ko, Vladimir I. ; Thygesen, Kristian Sommer ; Pedersen, Thomas G. ; Koppens, Frank H.L.
in: Nature Communications, vol: 9, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1038/s41467-018-03864-y

Dynamics of Nanostructures: A quantitative approach using in situ Electron Microscopy

Hansen, Thomas Willum ; Liu, Pei ; Madsen, Jacob ; Nielsen, Monia Runge ; Schiøtz, Jakob ; Wagner, Jakob B.
Presented at: 69th Annual Conference of the Nordic Microscopy Society

Type: Conference abstract for conference (Peer reviewed)

Status: Published | Year: 2018

Dyonic zero-energy modes

Munk, Morten I.K. ; Rasmussen, Asbjørn ; Burrello, Michele
in: Physical Review B, vol: 98, issue: 24

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1103/PhysRevB.98.245135

Efficient Charge Separation in 2D Janus van der Waals Structures with Built-in Electric Fields and Intrinsic p-n Doping

Riis-Jensen, Anders C. ; Pandey, Mohnish ; Thygesen, Kristian S.
in: Journal of Physical Chemistry C, vol: 122, issue: 43, pages: 24520-24526

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1021/acs.jpcc.8b05792

Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS₂

Hinsche, Nicki Frank ; Thygesen, Kristian Sommer
in: 2D materials, vol: 5, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1088/2053-1583/aa8e6c

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