Zobrazeno 1 - 10
of 277
pro vyhledávání: '"Jonsson, Hannes"'
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such a complex
Externí odkaz:
http://arxiv.org/abs/2409.02749
Autor:
Fiorentin, Michele Re, Risplendi, Francesca, Salvini, Clara, Zeng, Juqin, Cicero, Giancarlo, Jónsson, Hannes
Electrochemical reduction is a promising way to make use of CO$_2$ as feedstock for generating renewable fuel and valuable chemicals. Several metals can be used in the electrocatalyst to generate CO and formic acid but hydrogen formation is an unwant
Externí odkaz:
http://arxiv.org/abs/2408.15124
Autor:
Schmerwitz, Yorick L. A., Thirion, Louis, Levi, Gianluca, Jónsson, Elvar Ö., Bilous, Pavlo, Jónsson, Hannes, Hansmann, Philipp
We apply a recently proposed computational protocol for a neural-network-supported configuration interaction (NN CI) calculation to the paradigmatic N$_2$ molecule. By comparison of correlation energy, binding energy, and the full dissociation curve
Externí odkaz:
http://arxiv.org/abs/2406.08154
Autor:
Tambovtsev, Ivan, Schmerwitz, Yorick L. A., Levi, Gianluca, Darmoroz, Darina D., Nesterov, Pavel V., Orlova, Tetiana, Jónsson, Hannes
The relaxation time of several second generation molecular motors is analysed by calculating the minimum energy path between the metastable and stable states and evaluating the transition rate within harmonic transition state theory based on energeti
Externí odkaz:
http://arxiv.org/abs/2405.18345
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various promising
Externí odkaz:
http://arxiv.org/abs/2404.19587
A method for locating first order saddle points on the energy surface of magnetic systems is described and several applications presented. The starting point of the iterative algorithm involved in the method can be anywhere, even close to a local ene
Externí odkaz:
http://arxiv.org/abs/2403.11799
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to saddle points on the surface described by the variatio
Externí odkaz:
http://arxiv.org/abs/2402.16601
Autor:
Goswami, Amrita, Peña-Torres, Alejandro, Jónsson, Elvar Ö., Egorov, Sergei A., Jónsson, Hannes
The structure of the solvation shell of aqueous Fe$^{+3}$ ion has been a subject of controversy due to discrepancies between experiments and different levels of theory. We address this issue by performing simulations for a wide range of ion concentra
Externí odkaz:
http://arxiv.org/abs/2312.10471
Autor:
Sigurðarson, Alec E., Schmerwitz, Yorick L. A., Tveiten, Dagrún K. V., Levi, Gianluca, Jónsson, Hannes
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy surface within
Externí odkaz:
http://arxiv.org/abs/2310.17605
Autor:
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
Publikováno v:
Journal of Chemical Physics 160, 092503 (2024)
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function
Externí odkaz:
http://arxiv.org/abs/2310.14776