CAMD Publications

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, Jin Hyun ; 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

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

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

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

Hong-Ou-Mandel heat noise in the quantum Hall regime

Ronetti, Flavio ; Vannucci, Luca ; Ferraro, Dario ; Jonckheere, Thibaut ; Rech, Jérôme ; Martin, Thierry ; Sassetti, Maura
in: Physical Review B, vol: 99, issue: 20

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1103/PhysRevB.99.205406

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

Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials

Jørgensen, Peter Bjørn ; Jacobsen, Karsten Wedel ; Schmidt, Mikkel Nørgaard
Presented at: 32nd Conference on Neural Information Processing Systems

Type: Paper

Status: Accepted/In press | Year: 2019

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

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

Silicon-on-chip laser based on bound states in the continuum

Chung, Il Sug ; Tandukar, Sushil ; Taghizadeh, Alireza
part of: Proceedings of 23rd Opto-Electronics and Communications Conference, 2019, IEEE
Presented at: 23rd Opto-Electronics and Communications Conference, OECC 2018

Type: Article in proceedings (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1109/OECC.2018.8730015

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
Publisher: Technical University of Denmark (DTU), 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, Royal Society of Chemistry

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

Emergent scale invariance of nonclassical plasmons in graphene nanoribbons

Wedel, Kåre Obel ; Mortensen, N. Asger ; Thygesen, Kristian Sommer ; Wubs, Martijn
in: Physical Review B, vol: 98, issue: 15

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1103/PhysRevB.98.155412

Exploration versus Exploitation in Global Atomistic Structure Optimization

Jorgensen, Mathias S. ; Larsen, Uffe F. ; Jacobsen, Karsten Wedel ; Hammer, Bjørk
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 122, issue: 5, pages: 1504-1509

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1021/acs.jpca.8b00160

Fundamental limitation of electrocatalytic methane conversion to methanol

Arnarson, Logi ; Schmidt, Per Simmendefeldt ; Pandey, Mohnish ; Bagger, Alexander ; Thygesen, Kristian Sommer ; Stephens, Ifan E. L. ; Rossmeisl, Jan
in: Physical Chemistry Chemical Physics, vol: 20, issue: 16, pages: 11152-11159

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1039/c8cp01476k

Geometric and nongeometric contributions to the surface anomalous Hall conductivity

Rauch, Tomas ; Olsen, Thomas ; Vanderbilt, David ; Souza, Ivo
in: Physical Review B, vol: 98, issue: 11

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1103/PhysRevB.98.115108

High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices

Kuhar, Korina ; Pandey, Mohnish ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: ACS Energy Letters, vol: 3, issue: 2, pages: 436-446

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1021/acsenergylett.7b01312

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles

Dohn, Asmus Ougaard ; Selli, Daniele ; Fazio, Gianluca ; Ferraro, Lorenzo ; Mortensen, Jens Jørgen ; Civalleri, Bartolomeo ; Di Valentin, Cristiana
in: Molecules, vol: 23, issue: 11

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.3390/molecules23112958

Interlayer Excitons with Large Optical Amplitudes in Layered van der Waals Materials

Deilmann, Thorsten ; Thygesen, Kristian Sommer
in: Nano letters, vol: 18, issue: 5, pages: 2984-2989

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1021/acs.nanolett.8b00438

Interlayer Trions in the MoS₂/WS₂ van der Waals Heterostructure

Deilmann, Thorsten ; Thygesen, Kristian Sommer
in: Nano letters, vol: 18, issue: 2, pages: 1460-1465

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1021/acs.nanolett.7b05224

Local Plasmon Engineering in Doped Graphene

Hage, Fredrik Sydow ; Hardcastle, Trevor P. ; Gjerding, Morten Niklas ; Kepaptsoglou, Demie M. ; Seabourne, Che R. ; Winther, Kirsten Trøstrup ; Zan, Recep ; Amani, Julian Alexander ; Hofsaess, Hans C. ; Bangert, Ursel ; Thygesen, Kristian Sommer ; Ramasse, Quentin M.
in: A C S Nano, vol: 12, issue: 2, pages: 1837-1848

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1021/acsnano.7b08650

Machine learning-based screening of complex molecules for polymer solar cells

Jørgensen, Peter Bjørn ; Mesta, Murat ; Shil, Suranjan ; García Lastra, Juan Maria ; Jacobsen, Karsten Wedel ; Thygesen, Kristian Sommer ; Schmidt, Mikkel N.
in: Journal of Chemical Physics, vol: 148

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1063/1.5023563

Nano-imaging of intersubband transitions in van der Waals quantum wells

Schmidt, Peter ; Vialla, Fabien ; Latini, Simone ; Massicotte, Mathieu ; Tielrooij, Klaas-Jan ; Mastel, Stefan ; Navickaite, Gabriele ; Danovich, Mark ; Ruiz-Tijerina, David A. ; Yelgel, Celal ; Fal'ko, Vladimir ; Thygesen, Kristian Sommer ; Hillenbrand, Rainer ; Koppens, Frank H. L.
in: Nature Nanotechnology, vol: 13, issue: 11, pages: 1035-1041

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1038/s41565-018-0233-9

Pressure Effects in Environmental Studies

Hansen, Thomas Willum ; Nielsen, Monia Runge ; Liu, Pei ; Madsen, Jacob ; Schiøtz, Jakob ; Wagner, Jakob B.
Presented at: In situ TEM workshop

Type: Conference abstract for conference (Peer reviewed)

Status: Published | Year: 2018

Probing the surfaces of nanostructures under reactive environments

Hansen, Thomas W. ; Liu, Pei ; Madsen, Jacob ; Nielsen, Monia Runge ; Schiøtz, Jakob ; Wagner, Jakob B.
Presented at: 19th International Microscopy Congress

Type: Conference abstract for conference (Peer reviewed)

Status: Published | Year: 2018

Promising quaternary chalcogenides as high-band-gap semiconductors for tandem photoelectrochemical water splitting devices: A computational screening approach

Pandey, Mohnish ; Jacobsen, Karsten Wedel
in: Physical Review Materials, vol: 2, issue: 10

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1103/PhysRevMaterials.2.105402

Rich Ground State Chemical Ordering in Nanoparticles: Exact Solution of a Model for Ag-Au Clusters

Larsen, Peter Mahler ; Jacobsen, Karsten Wedel ; Schiøtz, Jakob
in: Physical Review Letters, vol: 120, issue: 25

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1103/PhysRevLett.120.256101

Spatio-temporally resolved in situ transmission electron microscopy of the dynamics of nanostructured materials

Hansen, Thomas W. ; Liu, Pei ; Madsen, Jacob ; Schlexer, Philomena ; Sebök, Béla ; Andersen, Anton Bay ; Zhang, Lili ; Kling, Jens ; Schiøtz, Jakob ; Wagner, Jakob B.
Presented at: 2nd ELECMI International Workshop

Type: Conference abstract for conference (Peer reviewed)

Status: Published | Year: 2018

Stacked Janus Device Concepts: Abrupt pn-Junctions and Cross-Plane Channels

Palsgaard, Mattias Lau Nøhr ; Gunst, Tue ; Markussen, Troels ; Thygesen, Kristian Sommer ; Brandbyge, Mads
in: Nano letters, vol: 18, issue: 11, pages: 7275-7281

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1021/acs.nanolett.8b03474

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 M ; Riis-Jensen, Anders Christian ; Gath, Jakob ; Jacobsen, Karsten Wedel ; Mortensen, Jens Jørgen ; Olsen, Thomas ; Thygesen, Kristian Sommer
in: 2D materials, vol: 5, issue: 4

Type: Journal article (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1088/2053-1583/aacfc1

Unraveling the not-so-large trion binding energy in monolayer black phosphorus

Deilmann, Thorsten ; Thygesen, Kristian Sommer
in: 2D materials, vol: 5, issue: 4

Type: Letter (Peer reviewed)

Status: Published | Year: 2018 | DOI: https://doi.org/10.1088/2053-1583/aadc28

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