Search Results - "Jónsson, Elvar Ö."

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method by Melander, Marko, Jónsson, Elvar Ö, Mortensen, Jens J, Vegge, Tejs, García Lastra, Juan Maria

“…Combining constrained density function theory (cDFT) with Marcus theory is an efficient and promising way to address charge transfer reactions. Here, we…”
Get full text

Theory and Applications of Generalized Pipek–Mezey Wannier Functions by Jónsson, Elvar Ö, Lehtola, Susi, Puska, Martti, Jónsson, Hannes

“…The theory for the generation of Wannier functions within the generalized Pipek–Mezey approach (Lehtola, S.; Jónsson, H. J. Chem. Theory Comput. 2014, 10,…”
Get full text

Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew–Zunger Self-Interaction Correction to Density Functional Theory by Lehtola, Susi, Jónsson, Elvar Ö, Jónsson, Hannes

“…The spurious interaction of an electron with itselfself-interaction erroris one of the biggest problems in modern density-functional theory. Some of its most…”
Get full text

Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting by Schmerwitz, Yorick L. A., Ivanov, Aleksei V., Jónsson, Elvar Ö., Jónsson, Hannes, Levi, Gianluca

“…Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where…”
Get full text

Single-Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules by Christiansen, Magnus A. H., Peña-Torres, Alejandro, Jónsson, Elvar Ö., Jónsson, Hannes

“…Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that an admixture of…”
Get full text

Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set by Ivanov, Aleksei V, Levi, Gianluca, Jónsson, Elvar Ö, Jónsson, Hannes

“…A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a…”
Get full text

Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied by Ivanov, Aleksei V, Ghosh, Tushar K, Jónsson, Elvar Ö, Jónsson, Hannes

“…Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA), and…”
Get full text

On the Challenge of Obtaining an Accurate Solvation Energy Estimate in Simulations of Electrocatalysis by Kirchhoff, Björn, Jónsson, Elvar Ö., Jacob, Timo, Jónsson, Hannes

“…The effect of solvation on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical…”
Get full text

Evidence of Sharp Transitions between Octahedral and Capped Trigonal Prism States of the Solvation Shell of the Aqueous Fe3+ Ion by Goswami, Amrita, Peña-Torres, Alejandro, Jónsson, Elvar Ö., Egorov, Sergei A., Jónsson, Hannes

“…The structure of the solvation shell of the aqueous Fe3+ ion has been a subject of controversy due to discrepancies between experiments and different levels of…”
Get full text

Correction to Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method by Melander, Marko, Jónsson, Elvar Ö, Mortensen, Jens J, Vegge, Tejs, García Lastra, Juan Maria

Get full text

Evidence of Sharp Transitions between Octahedral and Capped Trigonal Prism States of the Solvation Shell of the Aqueous Fe 3+ Ion by Goswami, Amrita, Peña-Torres, Alejandro, Jónsson, Elvar Ö, Egorov, Sergei A, Jónsson, Hannes

“…The structure of the solvation shell of the aqueous Fe ion has been a subject of controversy due to discrepancies between experiments and different levels of…”
Get full text

Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems by Ivanov, Aleksei V., Jónsson, Elvar Ö., Vegge, Tejs, Jónsson, Hannes

“…The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves…”
Get full text

Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex by Hao, Xian, Zhu, Nan, Gschneidtner, Tina, Jonsson, Elvar Ö., Zhang, Jingdong, Moth-Poulsen, Kasper, Wang, Hongda, Thygesen, Kristian S., Jacobsen, Karsten W., Ulstrup, Jens, Chi, Qijin

“…Coordination chemistry has been a consistently active branch of chemistry since Werner’s seminal theory of coordination compounds inaugurated in 1893, with the…”
Get full text

Calculations of Al dopant in α -quartz using a variational implementation of the Perdew–Zunger self-interaction correction by Gudmundsdóttir, Hildur, Jónsson, Elvar Ö, Jónsson, Hannes

“…The energetics and atomic structure associated with the localized hole formed near an Al-atom dopant in α-quartz are calculated using a variational,…”
Get full text

Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators by Ørnsø, Kristian B, Jónsson, Elvar Ö, Jacobsen, Karsten W, Thygesen, Kristian S

“…The shift from iodide-based redox mediators in dye-sensitized solar cells toward octahedral cobalt complexes has led to a significant increase in the…”
Get full text

Calculations of Al dopant in -quartz using a variational implementation of the Perdew-Zunger self-interaction correction by Gudmundsdottir, Hildur, Jonsson, Elvar O, Jonsson, Hannes

“…The energetics and atomic structure associated with the localized hole formed near an Al-atom dopant in -quartz are calculated using a variational,…”
Get full text

Single Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules by Christiansen, Magnus A. H, Peña-Torres, Alejandro, Jónsson, Elvar Ö, Jónsson, Hannes

“…Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of…”
Get full text

Evidence of sharp transitions between octahedral and capped trigonal prism states of the solvation shell of Fe$^{+3}$(aq) by 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…”
Get full text

Revisiting N$_2$ with Neural-Network-Supported CI by 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$_2$…”
Get full text

Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane Wave Basis Set by Ivanov, Aleksei V, Levi, Gianluca, Jónsson, Elvar Ö, Jónsson, Hannes

“…J. Chem. Theory Comput. 17, 5034 (2021) A direct orbital optimization method is presented for density functional calculations of excited electronic states…”
Get full text