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Spin State Energetics of VGen−/0 (n = 5–7) Clusters and New Assignments of the Anion Photoelectron Spectra

Journal of computational chemistry, 2018-09, Vol.39 (25), p.2103-2109

2018

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A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clusters

International journal of quantum chemistry, 2021-05, Vol.121 (10), p.n/a

2021

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Low-Lying Electronic States of FeGen-/0 (n = 1-3) Clusters Calculated with Multireference Second-Order Perturbation Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-05, Vol.124 (20), p.4095-4105

2020

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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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-10, Vol.121 (40), p.7787-7796

2017

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Quantum Chemical Study of the Low-Lying Electronic States of VSi3 –/0 Clusters and Interpretation of the Anion Photoelectron Spectrum

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (29), p.5950-5957

2016

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Ground and Low-Lying Excited States of NbC3 –/0 Clusters: Assignment of the Anion Photoelectron Spectra from Multiconfigurational Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-09, Vol.123 (38), p.8265-8273

2019

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The ground and excited low-lying states of VSi20/−/+ clusters from CASSCF/CASPT2 calculations

Chemical physics letters, 2019-04, Vol.721, p.111-116

2019

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Quantum chemical study of the geometrical and electronic structures of ScSi3 −/0 clusters and assignment of the anion photoelectron spectra

The Journal of chemical physics, 2016-06, Vol.144 (21)

2016

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Mechanism of the reaction of VB5+ cluster with methane from density functional theory calculations

Computational and theoretical chemistry, 2020-03, Vol.1173, p.112701, Article 112701

2020

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Geometrical and Electronic Structures of MnS3 –/0 Clusters from Computational Chemistry and Photoelectron Spectroscopy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-05, Vol.120 (20), p.3670-3676

2016

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A new interpretation of the photoelectron spectrum of VSi4− cluster by density functional theory and multiconfigurational CASSCF/CASPT2 calculations

Chemical physics letters, 2017-12, Vol.690, p.140-146

2017

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A computational study of pyrazinamide: Tautomerism, acid–base properties, micro-solvation effects and acid hydrolysis mechanism

Computational and theoretical chemistry, 2014-10, Vol.1046, p.30-41

2014

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Spin–Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-04, Vol.122 (13), p.3374-3382

2018

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A CASSCF/CASPT2 investigation on electron detachments from ScSin− (n = 4–6) clusters

Journal of molecular modeling, 2017-10, Vol.23 (10)

2017

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Geometric and Electronic Structures for MnS2 –/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-06

2015

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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

Chemical physics letters, 2015-05, Vol.627, p.121-125

2015

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Conformational, electronic and antioxidant properties of lucidone, linderone and methyllinderone: DFT, QTAIM and NBO studies

Molecular physics, 2015-04, Vol.113 (7), p.683-697

2015

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Band Gap, Molecular Energy and Electrochromic Characterization of Electrosynthesized Hydroxymethyl 3,4-Ethylenedioxythiophene

Journal of electronic materials, 2017-03, Vol.46 (3), p.1669-1673

2017

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Functionalization of fullerene via the Bingel reaction with α-chlorocarbanions: an ONIOM approach

Journal of molecular modeling, 2016-05, Vol.22 (5), p.113-113, Article 113

2016

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Electronic structures of NbGe n −/0/+ ( n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group ‐CASPT2 calculations

Journal of computational chemistry, 2020-12, Vol.41 (31), p.2641-2652

2020

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Low-Lying Electronic States of FeGe n –/0 (n = 1–3) Clusters Calculated with Multireference Second-Order Perturbation Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-05, Vol.124 (20), p.4095-4105

2020

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A density matrix renormalization group investigation on the electronic states of MnGe n −/0/+ ( n = 1–3) clusters

International journal of quantum chemistry, 2021-05, Vol.121 (10)

2021

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Geometric and Electronic Structures of VB 4 0/+ Clusters and Reactivity of the Cationic Cluster with Methane from Quantum Chemical Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (42), p.9223-9233

2019

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Electronic structures of NbGen−/0/+ (n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group‐CASPT2 calculations

Journal of computational chemistry, 2020-12, Vol.41 (31), p.2641-2652

2020

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Interpretation of photoelectron spectra of CoGe n - (n = 4, 5) clusters by multiconfigurational RASPT2 calculations

Journal of molecular modeling, 2021-05, Vol.27 (5), p.131

2021

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Spin State Energetics of VGen−/0 (n = 5–7) Clusters and New Assignments of the Anion Photoelectron Spectra

A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clusters

Low-Lying Electronic States of FeGen-/0 (n = 1-3) Clusters Calculated with Multireference Second-Order Perturbation Theory

Computational Investigation of the Geometrical and Electronic Structures of VGen-/0 (n = 1-4) Clusters by Density Functional Theory and Multiconfigurational CASSCF/CASPT2 Method

Quantum Chemical Study of the Low-Lying Electronic States of VSi3 –/0 Clusters and Interpretation of the Anion Photoelectron Spectrum

Ground and Low-Lying Excited States of NbC3 –/0 Clusters: Assignment of the Anion Photoelectron Spectra from Multiconfigurational Calculations

The ground and excited low-lying states of VSi20/−/+ clusters from CASSCF/CASPT2 calculations

Quantum chemical study of the geometrical and electronic structures of ScSi3 −/0 clusters and assignment of the anion photoelectron spectra

Mechanism of the reaction of VB5+ cluster with methane from density functional theory calculations

Geometrical and Electronic Structures of MnS3 –/0 Clusters from Computational Chemistry and Photoelectron Spectroscopy

A new interpretation of the photoelectron spectrum of VSi4− cluster by density functional theory and multiconfigurational CASSCF/CASPT2 calculations

A computational study of pyrazinamide: Tautomerism, acid–base properties, micro-solvation effects and acid hydrolysis mechanism

Spin–Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations

A CASSCF/CASPT2 investigation on electron detachments from ScSin− (n = 4–6) clusters

Geometric and Electronic Structures for MnS2 –/0 Clusters by Interpreting the Anion Photoelectron Spectrum with Quantum Chemical Calculations

On the multi-reference character of the low-lying states of the MnS−/0 clusters by the NEVPT2 assignment of the anion photoelectron spectrum

Conformational, electronic and antioxidant properties of lucidone, linderone and methyllinderone: DFT, QTAIM and NBO studies

Band Gap, Molecular Energy and Electrochromic Characterization of Electrosynthesized Hydroxymethyl 3,4-Ethylenedioxythiophene

Functionalization of fullerene via the Bingel reaction with α-chlorocarbanions: an ONIOM approach

Electronic structures of NbGe n −/0/+ ( n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group ‐CASPT2 calculations

Low-Lying Electronic States of FeGe n –/0 (n = 1–3) Clusters Calculated with Multireference Second-Order Perturbation Theory

A density matrix renormalization group investigation on the electronic states of MnGe n −/0/+ ( n = 1–3) clusters

Geometric and Electronic Structures of VB 4 0/+ Clusters and Reactivity of the Cationic Cluster with Methane from Quantum Chemical Calculations

Electronic structures of NbGen−/0/+ (n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group‐CASPT2 calculations

Interpretation of photoelectron spectra of CoGe n - (n = 4, 5) clusters by multiconfigurational RASPT2 calculations

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