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Royal College of Surgeons in Ireland
Details
Harvest (beta)
Source type:
repository
Alternate names:
RCSI Repository,
RCSI ePublications
Full text for all works:
No
OpenAlex ID:
S7407051385
GFN2-xTB─An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
2019
·
Christoph Bannwarth
, Sebastian Ehlert
, et al.
·
Journal of Chemical Theory and Computation
·
4,443
PDF
Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions**
2021
·
Tian Lu
, Qinxue Chen
·
Chemistry - Methods
·
2,036
PDF
A generally applicable atomic-charge dependent London dispersion correction
2019
·
Eike Caldeweyher
, Sebastian Ehlert
, et al.
·
The Journal of Chemical Physics
·
1,953
Shermo: A general code for calculating molecular thermochemistry properties
2021
·
Tian Lu
, Qinxue Chen
·
Computational and Theoretical Chemistry
·
1,413
PDF
Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations
2019
·
Stefan Grimme
·
Journal of Chemical Theory and Computation
·
1,143
PDF
CO 2 reduction on gas-diffusion electrodes and why catalytic performance must be assessed at commercially-relevant conditions
2019
·
Thomas Burdyny
, Wilson A. Smith
·
Energy & Environmental Science
·
1,138
PDF
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
2021
·
Stefan Grimme
, Andreas Hansen
, et al.
·
The Journal of Chemical Physics
·
1,122
OpenMolcas: From Source Code to Insight
2019
·
Ignacio Fdez. Galván
, Morgane Vacher
, et al.
·
Journal of Chemical Theory and Computation
·
1,116
Tilting a ground-state reactivity landscape by vibrational strong coupling
2019
·
A. Thomas
, L. Lethuillier-Karl
, et al.
·
Science
·
853
Biphenylene network: A nonbenzenoid carbon allotrope
2021
·
Qitang Fan
, Linghao Yan
, et al.
·
Science
·
821
Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition
2017
·
Sabrina Jaeger
, Simone Fulle
, et al.
·
Journal of Chemical Information and Modeling
·
760
Spin-polarized oxygen evolution reaction under magnetic field
2021
·
Xiao Ren
, Tianze Wu
, et al.
·
Nature Communications
·
743
PDF
Seeded growth of single-crystal two-dimensional covalent organic frameworks
2018
·
Austin M. Evans
, Lucas R. Parent
, et al.
·
Science
·
738
Carbazole isomers induce ultralong organic phosphorescence
2020
·
Chengjian Chen
, Zhenguo Chi
, et al.
·
Nature Materials
·
717
PDF
A graph-convolutional neural network model for the prediction of chemical reactivity
2018
·
Connor W. Coley
, Wengong Jin
, et al.
·
Chemical Science
·
676
PDF
LYTACs that engage the asialoglycoprotein receptor for targeted protein degradation
2021
·
Green Ahn
, Steven M. Banik
, et al.
·
Nature Chemical Biology
·
628
PDF
A pyridinic Fe-N4 macrocycle models the active sites in Fe/N-doped carbon electrocatalysts
2020
·
Travis Marshall-Roth
, Nicole J. Libretto
, et al.
·
Nature Communications
·
576
PDF
Organic light emitters exhibiting very fast reverse intersystem crossing
2020
·
Yoshimasa Wada
, Hiromichi Nakagawa
, et al.
·
Nature Photonics
·
548
PDF
Seawater electrolysis for hydrogen production: a solution looking for a problem?
2021
·
M. A. Khan
, Tareq Al-Attas
, et al.
·
Energy & Environmental Science
·
547
N-heterocyclic carbene-functionalized magic-number gold nanoclusters
2019
·
Mina R. Narouz
, Kimberly M. Osten
, et al.
·
Nature Chemistry
·
523
Rapid Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease by Deep Docking of 1.3 Billion Compounds
2020
·
Anh‐Tien Ton
, Francesco Gentile
, et al.
·
Molecular Informatics
·
517
PDF
Machine Learning for Materials Scientists: An Introductory Guide toward Best Practices
2020
·
Anthony Yu-Tung Wang
, Ryan J. Murdock
, et al.
·
Chemistry of Materials
·
512
Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations
2018
·
Robin Winter
, Floriane Montanari
, et al.
·
Chemical Science
·
510
PDF
Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study
2020
·
Junmei Wang
·
Journal of Chemical Information and Modeling
·
498
PDF
Recommendations for reporting ion mobility Mass Spectrometry measurements
2019
·
Valérie Gabelica
, Alexandre A. Shvartsburg
, et al.
·
Mass Spectrometry Reviews
·
490
PDF
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Works count:
386
Citation count:
27
H-index:
3
I10-index:
1
2yr mean citedness:
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