Nicolai Ree
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Explore the profile of Nicolai Ree including associated specialties, affiliations and a list of published articles.
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11
Citations
24
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Recent Articles
1.
Ree N, Wollschlager J, Goller A, Jensen J
Chem Sci
. 2025 Mar;
PMID: 40041802
Nucleophilicity and electrophilicity are important properties for evaluating the reactivity and selectivity of chemical reactions. It allows the ranking of nucleophiles and electrophiles on reactivity scales, enabling a better understanding...
2.
Borup R, Ree N, Jensen J
Beilstein J Org Chem
. 2024 Jul;
20:1614-1622.
PMID: 39076289
Determining the p values of various C-H sites in organic molecules offers valuable insights for synthetic chemists in predicting reaction sites. As molecular complexity increases, this task becomes more challenging....
3.
Ree N, Goller A, Jensen J
ACS Omega
. 2022 Dec;
7(49):45617-45623.
PMID: 36530278
We present a quantum chemistry (QM)-based method that computes the relative energies of intermediates in the Heck reaction that relate to the regioselective reaction outcome: branched (α), linear (β), or...
4.
Excited state dynamics and conjugation effects of the photoisomerization reactions of dihydroazulene
Hillers-Bendtsen A, Kjeldal F, Ree N, Matito E, Mikkelsen K
Phys Chem Chem Phys
. 2022 Nov;
24(47):28934-28943.
PMID: 36416446
Herein, we present an investigation of the excited state dynamics of the dihydroazulene photoswitch and its photoinduced reaction to vinylheptafulvene. The focus is on how the introduction of a benzannulated...
5.
Ree N, Koerstz M, Mikkelsen K, Jensen J
J Chem Phys
. 2021 Nov;
155(18):184105.
PMID: 34773961
We present a computational methodology for the screening of a chemical space of 10 substituted norbornadiene molecules for promising kinetically stable molecular solar thermal (MOST) energy storage systems with high...
6.
Ree N, Goller A, Jensen J
J Cheminform
. 2021 Feb;
13(1):10.
PMID: 33579374
We present RegioSQM20, a new version of RegioSQM (Chem Sci 9:660, 2018), which predicts the regioselectivities of electrophilic aromatic substitution (EAS) reactions from the calculation of proton affinities. The following...
7.
Jacovella U, Carrascosa E, Buntine J, Ree N, Mikkelsen K, Jevric M, et al.
J Phys Chem Lett
. 2020 Jun;
11(15):6045-6050.
PMID: 32539402
Molecular photoswitches based on the norbornadiene-quadricylane (NBD-QC) couple have been proposed as key elements of molecular solar thermal energy storage schemes. To characterize the intrinsic properties of such systems, reversible...
8.
Kilde M, Manso M, Ree N, Ugleholdt Petersen A, Moth-Poulsen K, Mikkelsen K, et al.
Org Biomol Chem
. 2019 Aug;
17(33):7735-7746.
PMID: 31386755
The introduction of various photochromic units into the same molecule is an attractive approach for the development of novel molecular solar thermal (MOST) energy storage systems. Here, we present the...
9.
Vishart A, Ree N, Mikkelsen K
J Mol Model
. 2019 Apr;
25(5):115.
PMID: 30969377
Creating input files to atomistic simulations and quantum chemical calculations in the CP2K software package can be a challenge. Here, we present a new graphical user interface to reduce the...
10.
Ree N, Lindholm Andersen C, Kilde M, Hammerich O, Brondsted Nielsen M, Mikkelsen K
Phys Chem Chem Phys
. 2018 Feb;
20(11):7438-7446.
PMID: 29484319
Electrochemical processes drive many chemical and biochemical reactions. Theoretical methods to accurately predict redox potentials are therefore crucial for understanding these reactions and designing new chemical species with desired properties....