This article proposes new criteria, namely T₁ ≥ 0.045, D₁ ≥ 0.120, and %TAE ≥ 10%, as a gauge for 4d transition metal-containing molecules to predic the possible need to employ multireference (MR) wave function-based methods to describe energetic and spectroscopic properties
In this thesis, collision-induced dissociation (CID) studies serve to elucidate relative stabilities...
The first time-dependent density functional theory (TDDFT) calculations on the spectra of molecules ...
honors thesisCollege of ScienceChemistryMichael D. MorseMeasuring thermochemical and kinetic propert...
Coupled cluster and configuration interaction diagnostics have been examined in order to assess the ...
Coupled cluster and configuration interaction diagnostics have been examined in order to assess the ...
Quantum chemistry methodologies can be used to address a wide variety of chemical problems. Key to ...
<p><strong>Abstract</strong>:</p> <p>Electronic-structure methods have reached a state where they ca...
Although many transition metal complexes are known to have high multireference character, the multir...
We report an assessment of the performance of density functional theory-based multireference configu...
Copyright © 2020 American Chemical Society. High-throughput computational screening typically employ...
The two-component DFT-ZORA (density functional theory, zeroth order regular approximation) method is...
Greater understanding and accurate predictions of structural, thermochemical, and spectroscopic prop...
Recently we have developed a simple tight-binding (TB) model of transition metals in the region near...
Computational chemistry has led to the greater understanding of the molecular world, from the intera...
The recently developed correlation consistent Composite Approach for transition metals (ccCA-TM) was...
In this thesis, collision-induced dissociation (CID) studies serve to elucidate relative stabilities...
The first time-dependent density functional theory (TDDFT) calculations on the spectra of molecules ...
honors thesisCollege of ScienceChemistryMichael D. MorseMeasuring thermochemical and kinetic propert...
Coupled cluster and configuration interaction diagnostics have been examined in order to assess the ...
Coupled cluster and configuration interaction diagnostics have been examined in order to assess the ...
Quantum chemistry methodologies can be used to address a wide variety of chemical problems. Key to ...
<p><strong>Abstract</strong>:</p> <p>Electronic-structure methods have reached a state where they ca...
Although many transition metal complexes are known to have high multireference character, the multir...
We report an assessment of the performance of density functional theory-based multireference configu...
Copyright © 2020 American Chemical Society. High-throughput computational screening typically employ...
The two-component DFT-ZORA (density functional theory, zeroth order regular approximation) method is...
Greater understanding and accurate predictions of structural, thermochemical, and spectroscopic prop...
Recently we have developed a simple tight-binding (TB) model of transition metals in the region near...
Computational chemistry has led to the greater understanding of the molecular world, from the intera...
The recently developed correlation consistent Composite Approach for transition metals (ccCA-TM) was...
In this thesis, collision-induced dissociation (CID) studies serve to elucidate relative stabilities...
The first time-dependent density functional theory (TDDFT) calculations on the spectra of molecules ...
honors thesisCollege of ScienceChemistryMichael D. MorseMeasuring thermochemical and kinetic propert...
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