Zobrazeno 1 - 10
of 348
pro vyhledávání: '"Hedegard, P."'
Autor:
Guttesen, Freja Schou, Hedegård, Per
Van der Waals layered ferromagnetic compounds with high two-dimensional electronic conductivity holds strong potential for quantum computing, future unconventional superconductors, catalysts, batteries, and fuel cells. We suggest a minimal theoretica
Externí odkaz:
http://arxiv.org/abs/2411.09662
Autor:
Jørgensen, Frederik Kamper, Kjellgren, Erik Rosendahl, Jensen, Hans Jørgen Aagaard, Hedegård, Erik Donovan
We present the theory and implementation of a novel, fully variational wave function - density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational self-consisten
Externí odkaz:
http://arxiv.org/abs/2409.05213
Transition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, and oxygen binding. However, accurately modeling the electronic structur
Externí odkaz:
http://arxiv.org/abs/2405.11553
Quantum-mechanical (QM) and classical embedding models approximate a supermolecular quantum chemical calculation. This is particularly useful when the supermolecular calculation has a size that is out of reach for present QM models. Although QM and c
Externí odkaz:
http://arxiv.org/abs/2304.11682
Publikováno v:
Phys. Chem. Chem. Phys., 2023, 25, 6153-6163
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671). This method t
Externí odkaz:
http://arxiv.org/abs/2304.00618
Autor:
He, Yang, Li, Na, Castelli, Ivano E., Li, Ruoning, Zhang, Yajie, Zhang, Xue, Li, Chao, Wang, Bingwu, Gao, Song, Peng, Lianmao, Hou, Shimin, Shen, Ziyong, Lü, Jing-Tao, Wu, Kai, Hedegård, Per, Wang, Yongfeng
Investigation of intermolecular electron spin interaction is of fundamental importance in both science and technology.Here, radical pairs of all-trans retinoic acid molecules on Au(111) are created using an ultra-low temperature scanning tunneling mi
Externí odkaz:
http://arxiv.org/abs/2205.02173
Autor:
Creutzberg, Joel, Hedegård, Erik D.
Publikováno v:
J. Chem. Theory Comput. 2022, 18, 3671-3686
Explicit embedding methods combined with the complex polarization propagator (CPP) enable modeling of spectroscopy for increasingly complex systems with a high density of states. We present the first derivation and implementation of the CPP in four-
Externí odkaz:
http://arxiv.org/abs/2112.07721
Autor:
Evers, Ferdinand, Aharony, Amnon, Bar-Gill, Nir, Entin-Wohlman, Ora, Hedegård, Per, Hod, Oded, Jelinek, Pavel, Kamieniarz, Grzegorz, Lemeshko, Mikhail, Michaeli, Karen, Mujica, Vladimiro, Naaman, Ron, Paltiel, Yossi, Refaely-Abramson, Sivan, Tal, Oren, Thijssen, Jos, Thoss, Michael, van Ruitenbeek, Jan M., Venkataraman, Latha, Waldeck, David H., Yan, Binghai, Kronik, Leeor
We provide a critical overview of the theory of the chirality-induced spin selectivity (CISS) effect, i.e., phenomena in which the chirality of molecular species imparts significant spin selectivity to various electron processes. Based on discussions
Externí odkaz:
http://arxiv.org/abs/2108.09998
We report the first investigation of relativistic effects on the UV-vis spectra of two prototype complexes for so-called photo-activated chemotherapy (PACT), trans-trans-trans-[Pt(N3)2(OH)2(NH3)2] and cis-trans-cis-[Pt(N3)2(OH)2(NH3)2].In PACT, desig
Externí odkaz:
http://arxiv.org/abs/2006.16097
It is generally known that counting statistics is not correctly described by a Gaussian approximation. Nevertheless, in neutron scattering, it is common practice to apply this approximation to the counting statistics; also at low counting numbers. We
Externí odkaz:
http://arxiv.org/abs/2006.03812