Article-Journal

Single-Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have …
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Single-Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules
Evidence of Sharp Transitions between Octahedral and Capped Trigonal Prism States of the Solvation Shell of the Aqueous Fe3+ Ion
The structure of the solvation shell of the aqueous Fe3+ ion has been a subject of controversy due to discrepancies between experiments …
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Evidence of Sharp Transitions between Octahedral and Capped Trigonal Prism States of the Solvation Shell of the Aqueous Fe3+ Ion
GPAW: An open Python package for electronic structure calculations
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave …
Mortensen Jens Jørgen, Larsen Ask Hjorth, Kuisma Mikael, Ivanov Aleksei V., Taghizadeh Alireza, Peterson Andrew, Haldar Anubhab, Dohn Asmus Ougaard, Schäfer Christian, Jónsson Elvar Örn, Hermes Eric D., Nilsson Fredrik Andreas, Kastlunger Georg, Levi Gianluca, Jónsson Hannes, Häkkinen Hannu, Fojt Jakub, Kangsabanik Jiban, Sødequist Joachim, Lehtomäki Jouko, Heske Julian, Enkovaara Jussi, Winther Kirsten Trøstrup, Dulak Marcin, Melander Marko M., Ovesen Martin, Louhivuori Martti, Walter Michael, Gjerding Morten, Lopez-Acevedo Olga, Erhart Paul, Warmbier Robert, Würdemann Rolf, Kaappa Sami, Latini Simone, Boland Tara Maria, Bligaard Thomas, Skovhus Thorbjørn, Susi Toma, Maxson Tristan, Rossi Tuomas, Chen Xi, Schmerwitz Yorick Leonard A., Schiøtz Jakob, Olsen Thomas, Jacobsen Karsten Wedel, Thygesen Kristian Sommer
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On the Challenge of Obtaining an Accurate Solvation Energy Estimate in Simulations of Electrocatalysis
The effect of solvation on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the …
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On the Challenge of Obtaining an Accurate Solvation Energy Estimate in Simulations of Electrocatalysis
New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials
The anomalous volume isotope effect (VIE) of ice Ih is calculated and analyzed based on the quasi-harmonic approximation to account for …
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New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials
Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion
A potential function is presented for describing a system of flexible H2O molecules based on the single-center multipole expansion …
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Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion
Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole Expansion
A polarizable potential function describing the interaction between acetonitrile molecules is introduced. The molecules are described …
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Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole Expansion
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially …
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Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential …
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Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations.
In hybrid simulations, such as the QM/MM approach, the system is partitioned into regions that are treated at different levels of …
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Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations.