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Cubic aromaticity in ligand-stabilized doped Au superatoms

The Journal of chemical physics, 2021-05, Vol.154 (20), p.204303-204303

2021

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Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms

Nature communications, 2021-04, Vol.12 (1), p.2477-6, Article 2477

2021

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Enthalpy of formation for indazoles (indazole, 1H-indazole-3-carboxylic acid, 1H-indazole-5-carboxylic acid, 1H-indazole-6-carboxylic acid and 1-methyl-1H-indazole-6-carboxylic methyl ester): experimental and theoretical studies

Journal of thermal analysis and calorimetry, 2020-07, Vol.141 (2), p.819-828

2020

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Metallaborazines: To Be or Not To Be Delocalized

ACS omega, 2021-08, Vol.6 (30), p.19629-19641

2021

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Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-10, Vol.127 (39), p.8228-8237

2023

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Ab initio derivation of flavin hyperfine interactions for the protein magnetosensor cryptochrome

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (27), p.16784-16798

2022

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Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems

The Journal of chemical physics, 2007-01, Vol.126 (4), p.044108-044108

2007

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Calculation of the EPR g-tensor from auxiliary density functional theory

The Journal of chemical physics, 2020-01, Vol.152 (1), p.014105-014105

2020

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Analytical GGA exchange-correlation kernel calculation in auxiliary density functional theory

Molecular physics, 2016-04, Vol.114 (7-8), p.1026-1035

2016

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Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (21), p.12245-12259

2020

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A MinMax self-consistent-field approach for auxiliary density functional theory

The Journal of chemical physics, 2009-03, Vol.130 (11), p.114106-114106

2009

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Local density fitting applied to second order propagator equations for core electron binding energies

Computational and theoretical chemistry, 2018-07, Vol.1136-1137, p.29-33

2018

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Magnetizability tensors from auxiliary density functional theory

The Journal of chemical physics, 2012-09, Vol.137 (9), p.094113-094113

2012

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Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

The Journal of chemical physics, 2015-09, Vol.143 (10), p.104103-104103

2015

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Efficient Calculation of the Rotational g Tensor from Auxiliary Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (9), p.1469-1477

2015

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NMR shielding tensors from auxiliary density functional theory

The Journal of chemical physics, 2011-03, Vol.134 (12), p.124108-124108-11

2011

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Cubic aromaticity in ligand-stabilized doped Au superatoms

Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms

Enthalpy of formation for indazoles (indazole, 1H-indazole-3-carboxylic acid, 1H-indazole-5-carboxylic acid, 1H-indazole-6-carboxylic acid and 1-methyl-1H-indazole-6-carboxylic methyl ester): experimental and theoretical studies

Metallaborazines: To Be or Not To Be Delocalized

Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions

Ab initio derivation of flavin hyperfine interactions for the protein magnetosensor cryptochrome

Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems

Calculation of the EPR g-tensor from auxiliary density functional theory

Analytical GGA exchange-correlation kernel calculation in auxiliary density functional theory

Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon

A MinMax self-consistent-field approach for auxiliary density functional theory

Local density fitting applied to second order propagator equations for core electron binding energies

Magnetizability tensors from auxiliary density functional theory

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

Efficient Calculation of the Rotational g Tensor from Auxiliary Density Functional Theory

NMR shielding tensors from auxiliary density functional theory

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