Publications by authors named "KW Jacobsen"

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Activating the Basal Plane of 2D Transition Metal Dichalcogenides via High-Entropy Alloying.
Mohammad Amin Akhound, Karsten Wedel Jacobsen, Kristian Sommer Thygesen

J Am Chem Soc· February 2025

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GPAW: An open Python package for electronic structure calculations.
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma, Aleksei V Ivanov, Alireza Taghizadeh, Karsten Wedel Jacobsen

J Chem Phys· March 2024

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Structure and energetics of liquid water-hydroxyl layers on Pt(111).
August E G Mikkelsen, Henrik H Kristoffersen, Jakob Schiøtz, Tejs Vegge, Heine A Hansen, Karsten W Jacobsen

Phys Chem Chem Phys· May 2022

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Is the water/Pt(111) interface ordered at room temperature?
August E G Mikkelsen, Jakob Schiøtz, Tejs Vegge, Karsten W Jacobsen

J Chem Phys· December 2021

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Atomic Structure Optimization with Machine-Learning Enabled Interpolation between Chemical Elements.
Sami Kaappa, Casper Larsen, Karsten Wedel Jacobsen

Phys Rev Lett· October 2021

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Schottky barrier lowering due to interface states in 2D heterophase devices.
Line Jelver, Daniele Stradi, Kurt Stokbro, Karsten Wedel Jacobsen

Nanoscale Adv· January 2021

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Machine learning with bond information for local structure optimizations in surface science.
Estefanía Garijo Del Río, Sami Kaappa, José A Garrido Torres, Thomas Bligaard, Karsten Wedel Jacobsen

J Chem Phys· December 2020

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Machine learning-based screening of complex molecules for polymer solar cells.
Peter Bjørn Jørgensen, Murat Mesta, Suranjan Shil, Juan Maria García Lastra, Karsten Wedel Jacobsen

J Chem Phys· June 2018

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Rich Ground-State Chemical Ordering in Nanoparticles: Exact Solution of a Model for Ag-Au Clusters.
Peter Mahler Larsen, Karsten Wedel Jacobsen, Jakob Schiøtz

Phys Rev Lett· June 2018

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Exploration versus Exploitation in Global Atomistic Structure Optimization.
Mathias S Jørgensen, Uffe F Larsen, Karsten W Jacobsen, Bjørk Hammer

J Phys Chem A· February 2018

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Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.
A O Dohn, E Ö Jónsson, G Levi, J J Mortensen, O Lopez-Acevedo, K W Jacobsen

J Chem Theory Comput· December 2017

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Nanocrystalline metals: Roughness in flatland.
Jakob Schiøtz, Karsten W Jacobsen

Nat Mater· October 2017

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The atomic simulation environment-a Python library for working with atoms.
Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E Castelli, Rune Christensen, Karsten W Jacobsen

J Phys Condens Matter· July 2017

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Dynamic breaking of a single gold bond.
Ilya V Pobelov, Kasper Primdal Lauritzen, Koji Yoshida, Anders Jensen, Gábor Mészáros, Karsten W Jacobsen

Nat Commun· July 2017

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Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic-Inorganic Halide Perovskites.
Mohnish Pandey, Karsten W Jacobsen, Kristian S Thygesen

J Phys Chem Lett· November 2016

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Making the most of materials computations.
Kristian S Thygesen, Karsten W Jacobsen

Science· October 2016

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Defect-Tolerant Monolayer Transition Metal Dichalcogenides.
Mohnish Pandey, Filip A Rasmussen, Korina Kuhar, Thomas Olsen, Karsten W Jacobsen

Nano Lett· April 2016

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Correction to "Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach".
Mohnish Pandey, Aleksandra Vojvodic, Kristian S Thygesen, Karsten W Jacobsen

J Phys Chem Lett· July 2015

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Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach.
Mohnish Pandey, Aleksandra Vojvodic, Kristian S Thygesen, Karsten W Jacobsen

J Phys Chem Lett· May 2015

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Catalysis. Assessing the reliability of calculated catalytic ammonia synthesis rates.
Andrew J Medford, Jess Wellendorff, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Karsten W Jacobsen

Science· July 2014

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Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects.
Asmus Ougaard Dohn, Elvar Örn Jónsson, Kasper Skov Kjær, Tim Brandt van Driel, Martin Meedom Nielsen, Karsten Wedel Jacobsen

J Phys Chem Lett· July 2014

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mBEEF: an accurate semi-local Bayesian error estimation density functional.
Jess Wellendorff, Keld T Lundgaard, Karsten W Jacobsen, Thomas Bligaard

J Chem Phys· April 2014

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Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex.
Xian Hao, Nan Zhu, Tina Gschneidtner, Elvar Ö Jonsson, Jingdong Zhang, Karsten W Jacobsen

Nat Commun· December 2013

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Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters.
Lin Li, Ask H Larsen, Nichols A Romero, Vitali A Morozov, Christian Glinsvad, Karsten W Jacobsen

J Phys Chem Lett· January 2013

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Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like.
Andreas Møgelhøj, André K Kelkkanen, K Thor Wikfeldt, Jakob Schiøtz, Jens Jørgen Mortensen, Karsten W Jacobsen

J Phys Chem B· December 2011

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