Search Results - "Tran, Quoc Tri"

Spin State Energetics of VGen−/0 (n = 5–7) Clusters and New Assignments of the Anion Photoelectron Spectra by Van Tan Tran, Tran, Quoc Tri

“…The geometrical structures, electron leading configurations, and relative energies of the low‐lying states of VGen−/0 (n = 5–7) clusters have been investigated…”
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A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clusters by Tran, Van Tan, Tran, Quoc Tri

“…MnGen−/0/+ (n = 1–3) clusters have complicated geometric and electronic structures. In this work, we explored the isomers and electronic states of MnGen−/0/+…”
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Low-Lying Electronic States of FeGen-/0 (n = 1-3) Clusters Calculated with Multireference Second-Order Perturbation Theory by Tran, Van Tan, Tran, Quoc Tri

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Computational Investigation of the Geometrical and Electronic Structures of VGen-/0 (n = 1-4) Clusters by Density Functional Theory and Multiconfigurational CASSCF/CASPT2 Method by Tran, Van Tan, Nguyen, Minh Thao, Tran, Quoc Tri

“…Density functional theory and the multiconfigurational CASSCF/CASPT2 method have been employed to study the low-lying states of VGen-/0 (n = 1-4) clusters. For…”
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Quantum Chemical Study of the Low-Lying Electronic States of VSi3 –/0 Clusters and Interpretation of the Anion Photoelectron Spectrum by Tran, Van Tan, Tran, Quoc Tri

“…The geometrical and electronic structures of VSi3 –/0 clusters have been investigated with the DFT, CCSD­(T), and CASSCF/CASPT2 methods. The results showed…”
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Ground and Low-Lying Excited States of NbC3 –/0 Clusters: Assignment of the Anion Photoelectron Spectra from Multiconfigurational Calculations by Tran, Van Tan, Tran, Quoc Tri, Hendrickx, Marc F. A

“…The BP86 DFT, CCSD­(T), and CASPT2 methods were employed to study the low-lying states of NbC3 –/0 clusters. The anionic and neutral ground states were…”
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The ground and excited low-lying states of VSi20/−/+ clusters from CASSCF/CASPT2 calculations by Nguyen, Minh Thao, Tran, Quoc Tri, Tran, Van Tan

“…[Display omitted] An active space of 17 orbitals is required to obtain reliable CASPT2 energies.The relative energies of CASPT2 are in agreement with that of…”
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Mechanism of the reaction of VB5+ cluster with methane from density functional theory calculations by Tran, Thanh Hue, Tran, Quoc Tri, Tran, Van Tan

“…[Display omitted] •Structures of the most stable isomers of VB5+ are determined.•Boron atom with the most positive charge can activate CH bond of…”
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Geometrical and Electronic Structures of MnS3 –/0 Clusters from Computational Chemistry and Photoelectron Spectroscopy by Tran, Van Tan, Tran, Quoc Tri

“…The B3LYP functional and CASPT2 method have been applied to investigate the geometrical and electronic structures of η2-(S2)­MnS–/0, η2-(S3)­Mn–/0, and MnS3…”
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A new interpretation of the photoelectron spectrum of VSi4− cluster by density functional theory and multiconfigurational CASSCF/CASPT2 calculations by Tran, Van Tan, Tran, Xuan Mai Thi, Nguyen, Minh Thao, Nguyen, Huu Tho, Tran, Quoc Tri

“…[Display omitted] •The relative energies of the low-lying states of VSi4−/0 clusters are reported.•The BP86 and PBE functionals give similar relative energy…”
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A computational study of pyrazinamide: Tautomerism, acid–base properties, micro-solvation effects and acid hydrolysis mechanism by Kabanda, Mwadham M., Tran, Van Tan, Tran, Quoc Tri, Ebenso, Eno E.

“…[Display omitted] •The keto tautomeric form is the most stable and it is stabilised by the presence of intramolecular hydrogen bonds.•The preferred site for…”
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Spin–Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations by Tran, Quoc Tri, Lu, Sheng-Jie, Zhao, Li-Juan, Xu, Xi-Ling, Xu, Hong-Guang, Tran, Van Tan, Li, Jun, Zheng, Wei-Jun

“…We measured the photoelectron spectra of diatomic AuSi– and AuGe– and conducted calculations on the structures and electronic properties of AuSi–/0 and…”
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A CASSCF/CASPT2 investigation on electron detachments from ScSin− (n = 4–6) clusters by Nguyen, Minh Thao, Tran, Quoc Tri, Tran, Van Tan

“…In this work, the low-lying states of several isomers of ScSi n −/0 ( n  = 4–6) were investigated with the B3LYP functional and CASPT2 method. The ground…”
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Geometric and Electronic Structures for MnS2 –/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations by Tran, Van Tan, Tran, Quoc Tri, Hendrickx, Marc F. A

“…Geometric and electronic structures of linear SMnS, cyclic η2-MnS2, and linear η1-MnS2 isomers of MnS2 – clusters have been investigated with B3LYP, CCSD­(T),…”
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On the multi-reference character of the low-lying states of the MnS−/0 clusters by the NEVPT2 assignment of the anion photoelectron spectrum by Tran, Van Tan, Tran, Quoc Tri, Hendrickx, Marc F.A.

“…•DFT, NEVPT2 and RCCSD(T) geometry optimizations for MnS−/0 carried out.•Ground states and spectroscopic relevant excited states determined.•NEVPT2 detachment…”
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Conformational, electronic and antioxidant properties of lucidone, linderone and methyllinderone: DFT, QTAIM and NBO studies by Kabanda, Mwadham M., Tran, Van Tan, Seema, Kamogelo M., Serobatse, Kemoabetswe R.N., Tsiepe, Tshepiso J., Tran, Quoc Tri, Ebenso, Eno E.

“…Theoretical studies on lucidone, linderone and methyllinderone were performed to investigate factors that contribute to structural stability and to elucidate…”
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Band Gap, Molecular Energy and Electrochromic Characterization of Electrosynthesized Hydroxymethyl 3,4-Ethylenedioxythiophene by Co, Thien Thanh, Tran, Tri Quoc, Le, Hai Viet, Ho, Vu Anh Pham, Tran, Lam Dai

“…Hydroxymethyl functionalized 3,4-ethylenedioxythiophene (EDOT-MeOH) monomer was synthesized according to a previously reported procedure. Electropolymerization…”
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Functionalization of fullerene via the Bingel reaction with α-chlorocarbanions: an ONIOM approach by Thong, Nguyen Minh, Ngo, Thi Chinh, Dao, Duy Quang, Duong, Tran, Tran, Quoc Tri, Nam, Pham Cam

“…Two-layer ONIOM method at the ONIOM(B3LYP/6-31G(d):PM6) level of theory was applied to study the cycloaddition reaction of α-chlorocarbanions (CR 2 Cl ─ ,…”
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Electronic structures of NbGe n −/0/+ ( n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group ‐CASPT2 calculations by Tran, Van Tan, Tran, Quoc Tri

“…Density functional theory and multiconfigurational CASPT2 and density matrix renormalization group DMRG‐CASPT2 have been employed to study the low‐lying states…”
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Low-Lying Electronic States of FeGe n –/0 (n = 1–3) Clusters Calculated with Multireference Second-Order Perturbation Theory by Tran, Van Tan, Tran, Quoc Tri

“…The geometrical and electronic structures of the low-lying states of FeGe n –/0 (n = 1–3) clusters are studied with density functional theory and…”
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