S Irle
Overview
Explore the profile of S Irle including associated specialties, affiliations and a list of published articles.
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Articles
14
Citations
273
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0
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Recent Articles
1.
Hourahine B, Aradi B, Blum V, Bonafe F, Buccheri A, Camacho C, et al.
J Chem Phys
. 2022 Jul;
157(3):039901.
PMID: 35868926
No abstract available.
2.
Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, et al.
J Chem Inf Model
. 2020 Dec;
60(12):5832-5852.
PMID: 33326239
We present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases...
3.
Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, et al.
ChemRxiv
. 2020 Nov;
PMID: 33200117
We present a supercomputer-driven pipeline for drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. We also describe preliminary results obtained for 23 systems involving eight protein targets...
4.
Hourahine B, Aradi B, Blum V, Bonafe F, Buccheri A, Camacho C, et al.
J Chem Phys
. 2020 Apr;
152(12):124101.
PMID: 32241125
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory...
5.
Irle S, Msigomba E, Paust K
Ophthalmologe
. 2019 Oct;
117(7):671-676.
PMID: 31628505
Background: In 2019 the German Commission for the Prevention of Blindness (DKVB) held an eye camp in the Tanzanian town of Sumbawanga. For patients with mature cataracts and the ability...
6.
Reddy V, Irle S
J Chem Theory Comput
. 2017 Sep;
13(10):4944-4949.
PMID: 28892382
Vibronic-coupling effects play a key role for excited-state charge- and energy-transfer processes in organic molecular systems. Here, we demonstrate how the Jahn-Teller effect in triplet excited states of highly symmetric...
7.
Fedorov A, Kuzubov A, Kholtobina A, Kovaleva E, Knaup J, Irle S
J Phys Chem A
. 2016 Dec;
120(49):9767-9775.
PMID: 27973813
Density functional theory (DFT) and density functional tight binding (DFTB) molecular dynamics (DFTB/MD) simulations of embedding and relaxation of buckminsterfullerene C molecules chemisorbed on (001) and (111) surfaces and inside...
8.
Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review
Page A, Ding F, Irle S, Morokuma K
Rep Prog Phys
. 2015 Mar;
78(3):036501.
PMID: 25746411
The discovery of carbon nanotubes (CNTs) and graphene over the last two decades has heralded a new era in physics, chemistry and nanotechnology. During this time, intense efforts have been...
9.
Fedorov A, Fedorov D, Kuzubov A, Avramov P, Nishimura Y, Irle S, et al.
Phys Rev Lett
. 2011 Nov;
107(17):175506.
PMID: 22107538
A methodology to evaluate the kinetic stability of carbon nanostructures is presented based on the assumption of the independent and random nature of thermal vibrations. The kinetic stability is directly...
10.
Xu S, Irle S, Musaev D, Lin M
J Phys Chem B
. 2006 Oct;
110(42):21135-44.
PMID: 17048937
We present predictions of reaction rate constants for dissociative adsorption reactions of CO(x) (x = 1, 2) and NO(x) (x = 1, 2) molecules on the basal graphite (0001) surface...