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David Dell'Angelo
David Dell'Angelo
未知所在单位机构
在 univ-lorraine.fr 的电子邮件经过验证
标题
引用次数
引用次数
年份
Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu (100)
M Ceotto, D Dell’Angelo, GF Tantardini
The Journal of chemical physics 133 (5), 2010
492010
Excited Li and Na in Hen: Influence of the dimer potential energy curves
D Dell’Angelo, G Guillon, A Viel
The Journal of Chemical Physics 136 (11), 2012
282012
Dynamic local structure in caesium lead iodide: spatial correlation and transient domains
WJ Baldwin, X Liang, J Klarbring, M Dubajic, D Dell'Angelo, C Sutton, ...
Small 20 (3), 2303565, 2024
252024
Exciton dissociation in a model organic interface: Excitonic state-based surface hopping versus multiconfigurational time-dependent hartree
WT Peng, D Brey, S Giannini, D Dell’Angelo, I Burghardt, J Blumberger
The Journal of Physical Chemistry Letters 13 (31), 7105-7112, 2022
252022
Metal-to-Semiconductor Transition in Two-Dimensional Metal–Organic Frameworks: An Ab Initio Dynamics Perspective
Z Zhang, D Dell’Angelo, MR Momeni, Y Shi, FA Shakib
ACS Applied Materials & Interfaces 13 (21), 25270-25279, 2021
152021
Self-consistent filtering scheme for efficient calculations of observables via the mixed quantum-classical Liouville approach
D Dell’Angelo, G Hanna
Journal of Chemical Theory and Computation 12 (2), 477-485, 2016
142016
Tuning electronic properties of conductive 2D layered metal–organic frameworks via host–guest interactions: Dioxygen as an electroactive chemical stimuli
MR Momeni, Z Zhang, D Dell’Angelo, FA Shakib
APL Materials 9 (5), 2021
132021
Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites
MR Momeni, Z Zhang, D Dell'Angelo, FA Shakib
Physical Chemistry Chemical Physics 23 (4), 3135-3143, 2021
132021
Computational chemistry and the study and design of catalysts
D Dell’Angelo
Green Chemistry and Computational Chemistry, 299-332, 2022
122022
Dynamics in the quantum/classical limit based on selective use of the quantum potential
S Garashchuk, D Dell’Angelo, VA Rassolov
The Journal of Chemical Physics 141 (23), 2014
82014
A novel application of HKUST-1 for textile dyes removal in single and binary solutions: Experimental investigation combined with physical modelling
L Sellaoui, F Edi-Soetaredjo, M Mohamed, S Ismadji, B Ernst, ...
Chemical Engineering Journal 480, 147958, 2024
72024
Importance of eigenvector sign consistency in computations of expectation values via mixed quantum-classical surface-hopping dynamics
D Dell’Angelo, G Hanna
Theoretical Chemistry Accounts 136 (6), 75, 2017
62017
Using multi-state transition filtering to improve the accuracy of expectation values via mixed quantum-classical Liouville dynamics
D Dell’Angelo, G Hanna
AIP Conference Proceedings 1790 (1), 2016
52016
Classical limit of quantum nuclear dynamics based on selective use of the quantum potential
S Garashchuk, D Dell’Angelo, VA Rassolov
J. Chem. Phys 141, 234107, 2014
52014
Machine Learning Force Field beyond the Limits of Classical and First-Principles Molecular Dynamics Simulations: The Case of Kaolinite Hydration
D Dell’Angelo, J Lainé, H Said, Y Foucaud, M Badawi
The Journal of Physical Chemistry C 128 (27), 11447-11455, 2024
32024
Modeling energy transfer and absorption spectra in layered metal–organic frameworks based on a Frenkel–Holstein Hamiltonian
D Dell’Angelo, MR Momeni, S Pearson, FA Shakib
The Journal of Chemical Physics 156 (4), 2022
32022
Enhanced Machine Learning Molecular Simulations for optimization of flotation selectivity: A perspective paper
D Dell’Angelo, Y Foucaud, J Mesquita, J Lainé, H Turrer, M Badawi
Minerals Engineering 218, 109016, 2024
22024
On the performance of multi-state transition filtering in mixed quantum-classical Liouville surface-hopping simulations: beyond two-and three-state quantum subsystems
D Dell’Angelo, G Hanna
Theoretical Chemistry Accounts 137 (2), 15, 2018
22018
Downscaling an open quantum system: An atomistic approach applied to photovoltaics
D Dell’Angelo, SE Brown, MRM Taheri, FA Shakib
Green Chemistry and Computational Chemistry, 147-181, 2022
12022
Quantum Study of Helium Clusters Doped with Electronically Excited Li, Na, K and Rb Atoms
D Dell’Angelo
International Workshop on Quantum Systems in Chemistry, Physics, and Biology …, 2018
12018
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