ORCID Profile
0000-0001-9736-0747
Current Organisations
Flinders University
,
KU Leuven
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Publisher: American Chemical Society (ACS)
Date: 28-02-2017
Abstract: Electronic structures of both the anionic and neutral triatomic species TiGe
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D1SC06814H
Abstract: Benchmarked van der Waals density functional theory calculations are used to create a force-field to describe biomolecule interactions at the aqueous MoS 2 interface, which can recover interfacial biomolecule adsorption with high structural fidelity.
Publisher: Elsevier BV
Date: 11-2023
Publisher: American Chemical Society (ACS)
Date: 11-06-2020
DOI: 10.26434/CHEMRXIV.12457709.V1
Abstract: Several quantum chemical methods including CASSCF/CASPT2, CCSD(T)-F12, and DFT were used to study electronic structures and excited states of germanium trimers singly doped with titanium. All necessary parameters and calculations process are reported in the text. The conclusion on electronic transitions causing anion photoelectron bands was made by analysis of electronic structures and comparison with experimental data (reported by an experimental group).
Publisher: IOP Publishing
Date: 07-11-2018
Publisher: American Chemical Society (ACS)
Date: 22-09-2023
Publisher: American Chemical Society (ACS)
Date: 17-11-2016
Abstract: Several quantum chemical methods including DFT (B3LYP, BP86 functional), coupled-cluster theory (RCCSD(T)), and complete active space multiconfigurational methods (CASSCF/CASPT2) were used to study the geometric and electronic structures of the scandium disilicon cluster in both neutral and anionic states, ScSi
Publisher: American Chemical Society (ACS)
Date: 17-11-2016
Abstract: A theoretical study by using a wide variety of quantum chemical methods has been carried out to investigate the nature of the ionization processes that are responsible for the experimental observed photoelectron spectra of the anionic VC
Publisher: American Chemical Society (ACS)
Date: 24-06-2022
Publisher: American Chemical Society (ACS)
Date: 24-07-2018
Abstract: Geometrical and electronic structures of the chromium oxide dimer in both charge states Cr
Publisher: American Chemical Society (ACS)
Date: 17-05-2023
DOI: 10.1021/JACS.3C03239
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D1CC00426C
Abstract: Both the experimental contact angle and structural energetic rankings are needed to revisit and develop force fields for interfacial simulations.
Publisher: American Chemical Society (ACS)
Date: 19-09-2023
DOI: 10.1021/JACS.3C08818
Publisher: Wiley
Date: 30-11-2017
DOI: 10.1002/QUA.25338
Publisher: American Chemical Society (ACS)
Date: 11-09-2017
Abstract: The global minima of both neutral and anionic clusters of VGe
Publisher: American Chemical Society (ACS)
Date: 13-11-2018
Publisher: American Chemical Society (ACS)
Date: 21-11-2022
DOI: 10.1021/ACS.INORGCHEM.2C03126
Abstract: The ligand 2,7-bis(6-methyl-2-pyridyl)-1,8-naphthyridine (
Publisher: AIP Publishing
Date: 19-08-2020
DOI: 10.1063/5.0016230
Abstract: Geometries and electronic structures of germanium trimer clusters doped with titanium TiGe3−/0 were studied making use of the complete active space self-consistent field followed by second-order perturbation theory, explicitly correlated coupled cluster singles and doubles method with perturbative triples corrections CCSD(T)-F12, and Tao-Perdew-Staroverov-Scuseria methods. Two electronic states (2A′ and 2A″) of the anion (pyramid shape) were determined to be nearly degenerate and energetically competing for the anionic ground state of TiGe3−. These two anionic states are believed to be concurrently populated in the experiment and induce six observed anion photoelectron bands. Total 14 electronic transitions starting from the 2A′ and 2A″ states were assigned to five out of six visible bands in the experimental anion photoelectron spectrum of TiGe3−. Each band was proven to be caused by multiple one-electron detachments from two populated anionic states. The last experimental band with the highest detachment energy is believed to be the result of various inner one-electron removals.
Publisher: American Chemical Society (ACS)
Date: 07-01-2020
No related grants have been discovered for Le Nhan Pham.