Soran Jahangiri
Overview
Explore the profile of Soran Jahangiri including associated specialties, affiliations and a list of published articles.
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10
Citations
15
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Recent Articles
1.
Castaldo D, Jahangiri S, Delgado A, Corni S
J Chem Theory Comput
. 2022 Nov;
18(12):7457-7469.
PMID: 36351289
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in the gas phase. Molecules in liquid solution are, however, most relevant for chemistry. Continuum solvation models...
2.
Jahangiri S, Arrazola J, Delgado A
J Phys Chem Lett
. 2021 Jan;
12(4):1256-1261.
PMID: 33497214
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of...
3.
Jahangiri S, Arrazola J, Quesada N, Delgado A
Phys Chem Chem Phys
. 2020 Nov;
22(44):25528-25537.
PMID: 33156301
The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce...
4.
Jahangiri S, Arrazola J, Quesada N, Killoran N
Phys Rev E
. 2020 Mar;
101(2-1):022134.
PMID: 32168584
Random point patterns are ubiquitous in nature, and statistical models such as point processes, i.e., algorithms that generate stochastic collections of points, are commonly used to simulate and interpret them....
5.
Jahangiri S, Mosey N
Phys Chem Chem Phys
. 2018 Apr;
20(16):11444-11453.
PMID: 29645028
The structure and properties of α-Ni(OH)2 containing water and nitrate have been investigated computationally. The adsorption of water molecules on the Ni(OH)2 surface is also investigated to provide insight into...
6.
Jahangiri S, Mosey N
Nanotechnology
. 2017 Nov;
29(2):025708.
PMID: 29099392
Nickel hydroxide is a material composed of two-dimensional layers that can be rolled up to form cylindrical nanotubes belonging to a class of inorganic metal hydroxide nanotubes that are candidates...
7.
Jahangiri S, Mosey N
Phys Chem Chem Phys
. 2016 Dec;
19(3):1963-1974.
PMID: 28009877
Metal hydroxides are a class of layered materials that contain two-dimensional metal hydroxide layers that can be isolated to form layered nanostructures. In this work, density functional theory (DFT) and...
8.
Jahangiri S, Dolgonos G, Frauenheim T, Peslherbe G
J Chem Theory Comput
. 2015 Nov;
9(8):3321-32.
PMID: 26584090
Parameter sets of the self-consistent-charge density-functional tight-binding model with and without its third-order extension have been developed to describe the interatomic interactions of halogen elements (X = Cl, Br, I)...
9.
Jahangiri S, Cai L, Peslherbe G
J Comput Chem
. 2014 Jul;
35(23):1707-15.
PMID: 25043123
Density-functional tight-binding (DFTB) models are computationally efficient approximations to density-functional theory that have been shown to predict reliable structural and energetic properties for various systems. In this work, the reliability...
10.
Jahangiri S, Mercer S, Jessop P, Peslherbe G
J Phys Chem B
. 2013 Jun;
117(26):8010-7.
PMID: 23789929
The solvation behavior of alkyl diammonium chlorides of varying alkyl chain length and the molecular details of their effect on the salting-out of organic molecules in aqueous phase have been...