Search Results - "El Khatib, Muammar"

Open Chemistry, JupyterLab, REST, and quantum chemistry by Hanwell, Marcus D., Harris, Chris, Genova, Alessandro, Haghighatlari, Mojtaba, El Khatib, Muammar, Avery, Patrick, Hachmann, Johannes, Jong, Wibe Albert

“…Quantum chemistry must evolve if it wants to fully leverage the benefits of the internet age, where the worldwide web offers a vast tapestry of tools that…”
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Atomistic learning in the electronically grand-canonical ensemble by Chen, Xi, El Khatib, Muammar, Lindgren, Per, Willard, Adam, Medford, Andrew J., Peterson, Andrew A.

“…A strategy is presented for the machine-learning emulation of electronic structure calculations carried out in the electronically grand-canonical ensemble. The…”
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Beryllium Dimer: A Bond Based on Non-Dynamical Correlation by El Khatib, Muammar, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Helal, Wissam, Leininger, Thierry, Tenti, Lorenzo, Angeli, Celestino

“…The bond nature in beryllium dimer has been theoretically investigated using high-level ab initio methods. A series of ANO basis sets of increasing quality,…”
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Open Chemistry, JupyterLab, REST, and quantum chemistry by Hanwell, Marcus D., Harris, Chris, Genova, Alessandro, Haghighatlari, Mojtaba, El Khatib, Muammar, Avery, Patrick, Hachmann, Johannes, Jong, Wibe Albert

“…© 2020 The Authors. International Journal of Quantum Chemistry published by Wiley Periodicals LLC. Quantum chemistry must evolve if it wants to fully leverage…”
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The Spin-Partitioned Total-Position Spread Tensor: An Application To Diatomic Molecules by Brea, Oriana, El Khatib, Muammar, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Leininger, Thierry, Angeli, Celestino

“…The spin partition (SP) of the total-position spread (TPS) tensor is applied to the case of a few light diatomic molecules at full configuration interaction…”
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Atomistic learning in the electronically grand-canonical ensemble by Chen, Xi, El Khatib, Muammar, Lindgren, Per, Willard, Adam, Medford, Andrew J., Peterson, Andrew A.

“…Abstract A strategy is presented for the machine-learning emulation of electronic structure calculations carried out in the electronically grand-canonical…”
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Computing the Position-Spread tensor in the CAS-SCF formalism by El Khatib, Muammar, Leininger, Thierry, Bendazzoli, Gian Luigi, Evangelisti, Stefano

“…[Display omitted] •Implementation of the TPS tensor in the MOLPRO code for state-averaged CAS-SCF.•Application to Spiro mixed-valence system.•Presence of a…”
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Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor by El Khatib, Muammar, Brea, Oriana, Fertitta, Edoardo, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Leininger, Thierry, Paulus, Beate

“…The formalism of the spin-partitioned total position spread (SP-TPS) tensor is applied to model systems treated at ab initio level. They are hydrogen linear…”
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The total Position Spread in mixed-valence compounds: A study on the H4+ model system by Bendazzoli, Gian Luigi, El Khatib, Muammar, Evangelisti, Stefano, Leininger, Thierry

“…The behavior of the Total Position Spread (TPS) tensor, which is the second moment cumulant of the total position operator, is investigated in the case of a…”
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The total Position Spread in mixed‐valence compounds: A study on the model system by Bendazzoli, Gian Luigi, El Khatib, Muammar, Evangelisti, Stefano, Leininger, Thierry

“…The behavior of the Total Position Spread (TPS) tensor, which is the second moment cumulant of the total position operator, is investigated in the case of a…”
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Behavior of the Position–Spread Tensor in Diatomic Systems by Brea, Oriana, El Khatib, Muammar, Angeli, Celestino, Bendazzoli, Gian Luigi, Evangelisti, Stefano, Leininger, Thierry

“…The behavior of the Position–Spread Tensor (Λ) in a series of light diatomic molecules (either neutral or negative ions) is investigated at a Full…”
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Partly saturated polyacene structures: a theoretical study by El Khatib, Muammar, Evangelisti, Stefano, Leininger, Thierry, Bendazzoli, Gian Luigi

“…Planar molecular edifices obtained by joining polyacene fragments (polyacene stripes) are investigated at tight-binding (i.e., with a Hückel Hamiltonian) and…”
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A theoretical study of closed polyacene structures by El Khatib, Muammar, Evangelisti, Stefano, Leininger, Thierry, Bendazzoli, Gian Luigi

“…The electronic structure of planar molecular edifices obtained by joining polyacene fragments (polyacene stripes) is investigated at tight-binding and ab…”
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ML4Chem: A Machine Learning Package for Chemistry and Materials Science by Khatib, Muammar El, de Jong, Wibe A

“…ML4Chem is an open-source machine learning library for chemistry and materials science. It provides an extendable platform to develop and deploy machine…”
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