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Muammar El Khatib
Muammar El Khatib
Principal Scientist, Bristol Myers Squibb, Cambridge, US
Verified email at bms.com - Homepage
Title
Cited by
Cited by
Year
Beryllium-Dimer: a Bond Based on Non-Dynamical Correlation
M El Khatib, GL Bendazzoli, S Evangelisti, W Helal, T Leininger, L Tenti, ...
The Journal of Physical Chemistry A, 2014
612014
Behavior of the position–spread tensor in diatomic systems
O Brea, M El Khatib, C Angeli, GL Bendazzoli, S Evangelisti, T Leininger
Journal of Chemical Theory and Computation 9 (12), 5286-5295, 2013
272013
Computing the Position-Spread tensor in the CAS-SCF formalism
M El Khatib, T Leininger, GL Bendazzoli, S Evangelisti
Chemical Physics Letters 591, 58-63, 2014
242014
The total position-spread tensor: Spin partition
M El Khatib, O Brea, E Fertitta, GL Bendazzoli, S Evangelisti, T Leininger
The Journal of chemical physics 142 (9), 2015
222015
Open Chemistry, JupyterLab, REST, and Quantum Chemistry
MD Hanwell, C Harris, A Genova, M Haghighatlari, M El Khatib, P Avery, ...
International Journal of Quantum Chemistry, e26472, 2020
142020
Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor
M El Khatib, O Brea, E Fertitta, GL Bendazzoli, S Evangelisti, T Leininger, ...
Theoretical Chemistry Accounts 134 (3), 1-8, 2015
142015
The spin-partitioned total-position spread tensor: An application to diatomic molecules
O Brea, M El Khatib, GL Bendazzoli, S Evangelisti, T Leininger, C Angeli
The Journal of Physical Chemistry A 120 (27), 5230-5238, 2016
122016
The total Position Spread in mixed‐valence compounds: A study on the model system
GL Bendazzoli, M El Khatib, S Evangelisti, T Leininger
Journal of Computational Chemistry 35 (10), 802-808, 2014
122014
The spin-partitioned total position-spread tensor: An application to Heisenberg spin chains
E Fertitta, M El Khatib, GL Bendazzoli, B Paulus, S Evangelisti, ...
The Journal of Chemical Physics 143 (24), 2015
102015
A theoretical study of closed polyacene structures
M El Khatib, S Evangelisti, T Leininger, GL Bendazzoli
Physical Chemistry Chemical Physics 14 (45), 15666-15676, 2012
92012
ML4Chem: A Machine Learning Package for Chemistry and Materials Science
M El Khatib, WA de Jong
arXiv preprint arXiv:2003.13388, 2020
72020
Partly saturated polyacene structures: a theoretical study
M El Khatib, S Evangelisti, T Leininger, GL Bendazzoli
Journal of molecular modeling 20, 1-13, 2014
52014
Reacción de Knoevenagel: Obtención de Ácido Cinámico
M El Khatib, N Porta, A Prieto
Universidad del Zulia, Departamento de Química, Maracaibo, Venezuela, 1-2, 2006
42006
Atomistic learning in the electronically grand-canonical ensemble
X Chen, M El Khatib, P Lindgren, A Willard, AJ Medford, AA Peterson
npj Computational Materials 9 (1), 73, 2023
32023
Feature Extraction Using Semi-Supervised Deep Learning.
M El Khatib, W De Jong
Bulletin of the American Physical Society 65, 2020
2020
ML4Chem: Machine Learning for Chemistry and Materials v0.0.1
W de Jong, M El Khatib
Lawrence Berkeley National Lab.(LBNL), Berkeley, CA (United States), 2019
2019
Open chemistry: Democratizing web-based chemistry databases
M Hanwell, C Harris, A Genova, M El Khatib, M Haghighatlari, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Understanding charge partitioning in machine-learning simulations at charged interfaces
X Chen, M El Khatib, A Peterson
2019
ML4Chem: Machine Learning for Chemistry and Materials v0.0.1
M El Khatib
https://github.com/muammar/ml4chem, 2019
2019
Amp: The Atomistic Machine-learning Package v0.6.1
A Khorshidi, Alireza, El Khatib, Muammar, & Peterson
2018
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