Elvar Ö. Jónsson - Publications, H-index & Citations

Elvar Ö. Jónsson

University of Iceland

15H指数

59论文数

1.1K被引数

收录论文 21

发表时间

Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States 轨道优化和神经网络辅助的里德伯态组态相互作用计算

Journal of Chemical Theory and Computation

IF5.5

2026-03-01

PREAI

Levi, Gianluca; Kroesbergen, Max; Thirion, Louis; Schmerwitz, Yorick L. A.; Jonsson, Elvar O.; Bilous, Pavlo; Hansmann, Philipp; Jonsson, Hannes

Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces CO分子在铜表面过渡金属替位杂质上的多重吸附

ChemCatChem

IF3.9

2025-07-15

PREAI

Magnus A. H. Christiansen; Wei Wang; Elvar Ö. Jónsson; Giancarlo Cicero; Hannes Jónsson

Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-02-27

OAAI

Schmerwitz, Yorick L. A.; Thirion, Louis; Levi, Gianluca; Jonsson, Elvar O.; Bilous, Pavlo; Jonsson, Hannes; Hansmann, Philipp

Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion ?

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-11-17

OAAI

Jonsson, Elvar Orn; Rasti, Soroush; Galynska, Marta; Meyer, Jorg; Jonsson, Hannes

Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems

COMPUTER PHYSICS COMMUNICATIONS

IF3.4

2021-10-01

OAAI

Ivanov, Aleksei, V; Jonsson, Elvar O.; Vegge, Tejs; Jonsson, Hannes

Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-08-30

OAAI

Kirchhoff, Bjorn; Jonsson, Elvar Orn; Dohn, Asmus Ougaard; Jacob, Timo; Jonsson, Hannes

Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set 使用密度泛函和具有真实空间网格或平面波基集的直接轨道优化计算激发电子态的方法

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-07-06

OAAI

Ivanov, Aleksei, V; Levi, Gianluca; Jonsson, Elvar O.; Jonsson, Hannes

Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters and Liquid Water

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-11-06

PREAI

Dohn, Asmus Ougaard; Jonsson, Elvar Orn; Jonsson, Hannes

Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on Dimer

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-11-05

OAAI

Jonsson, Elvar Orn; Dohn, Asmus Ougaard; Jonsson, Hannes

Reply to: The diamine cation is not a chemical example where density functional theory fails

NATURE COMMUNICATIONS

IF15.7

2018-12-17

OAAI

Cheng, Xinxin; Jonsson, Elvar; Jonsson, Hannes; Weber, Peter M.

Electronic Transport Properties of Carbon-Nanotube Networks: The Effect of Nitrate Doping on Intratube and Intertube Conductances

PHYSICAL REVIEW APPLIED

IF4.4

2018-03-15

OAAI

Ketolainen, T.; Havu, V.; Jonsson, E. O.; Puska, M. J.

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method (vol 12, pg 5367, 2016)

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2018-01-29

PREAI

Melander, Marko; Jonsson, Elvar O.; Mortensen, Jens J.; Vegge, Tejs; Lastra, Juan Maria Garcia

First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach 用于表面计算的第一性原理green的s函数方法: 伪势局部基集方法

PHYSICAL REVIEW B

IF3.7

2017-11-30

248

OAAI

Smidstrup, Soren; Stradi, Daniele; Wellendorff, Jess; Khomyakov, Petr A.; Vej-Hansen, Ulrik G.; Lee, Maeng-Eun; Ghosh, Tushar; Jonsson, Elvar; Jonsson, Hannes; Stokbro, Kurt

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2017-11-15

OAAI

Dohn, A. O.; Jonsson, E. O.; Levi, G.; Mortensen, J. J.; Lopez-Acevedo, O.; Thygesen, K. S.; Jacobsen, K. W.; Ulstrup, J.; Henriksen, N. E.; Moller, K. B.; Jonsson, H.

Theory and Applications of Generalized Pipek-Mezey Wannier Functions

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2017-01-18

OAAI

Jonsson, Elvar O.; Lehtola, Susi; Puska, Martti; Jonsson, Hannes

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2016-10-27

PREAI

Melander, Marko; Jonsson, Elvar O.; Mortensen, Jens J.; Vegge, Tejs; Lastra, Juan Maria Garcia

Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2016-08-10

PREAI

Lehtola, Susi; Jonsson, Elvar O.; Jonsson, Hannes

Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction

NATURE COMMUNICATIONS

IF15.7

2016-03-16

202

OAAI

Cheng, Xinxin; Zhang, Yao; Jonsson, Elvar; Jonsson, Hannes; Weber, Peter M.

Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2015-05-28

OAAI

Ornso, Kristian B.; Jonsson, Elvar O.; Jacobsen, Karsten W.; Thygesen, Kristian S.

Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex

NATURE COMMUNICATIONS

IF15.7

2013-07-02

OAAI

Hao, Xian; Zhu, Nan; Gschneidtner, Tina; Jonsson, Elvar O.; Zhang, Jingdong; Moth-Poulsen, Kasper; Wang, Hongda; Thygesen, Kristian S.; Jacobsen, Karsten W.; Ulstrup, Jens; Chi, Qijin

研究方向