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Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: application to a test set of 106 systems

The Journal of chemical physics, 2014-12, Vol.141 (22), p.224113-224113

2014

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Electronic properties and hydrogen storage capacity of the α-Ge nanostructures

International journal of hydrogen energy, 2024-01, Vol.50, p.1129-1137

2024

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Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-12, Vol.125 (50), p.10657-10666

2021

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Topological line defects in hexagonal SiC monolayer

Physical chemistry chemical physics : PCCP, 2023-12, Vol.25 (48), p.3348-3355

2023

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Optimal basis sets for CBS extrapolation of the correlation energy: oVxZ and oV(x+d)Z

The Journal of chemical physics, 2019-04, Vol.150 (15), p.154106-154106

2019

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Trends in the Spin States and Mean Static Dipole Polarizability of the Group VIIIA Metallocenes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-05, Vol.120 (17), p.2771-2778

2016

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Application of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial Properties

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-02, Vol.119 (7), p.1208-1217

2015

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Effects of All-Electron Basis Sets and the Scalar Relativistic Corrections in the Structure and Electronic Properties of Niobium Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-08, Vol.121 (30), p.5728-5734

2017

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Optimized infrared spectrum of ( H 2 O ) m : ( H C N ) n $$ {\left({H}_2O\right)}_m:{(HCN)}_n $$ mixtures

Journal of computational chemistry, 2024-08

2024

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Extrapolation of Hartree–Fock and multiconfiguration self-consistent-field energies to the complete basis set limit

Theoretical chemistry accounts, 2016-12, Vol.135 (12), p.1-6, Article 261

2016

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Natural Resistance of Leishmania infantum to Miltefosine Contributes to the Low Efficacy in the Treatment of Visceral Leishmaniasis in Brazil

The American journal of tropical medicine and hygiene, 2019-01, Vol.101 (4), p.789-794

2019

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Hydrogen-designed spin-states of 2D silicon carbide and graphene nanostructures

Physical chemistry chemical physics : PCCP, 2024-10, Vol.26 (41), p.26576-26584

2024

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Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions

Journal of computational chemistry, 2018-07, Vol.39 (20), p.1561-1567

2018

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Optimal diffuse augmented atomic basis sets for extrapolation of the correlation energy

International journal of quantum chemistry, 2020-04, Vol.120 (7), p.n/a

2020

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Size and shape effects on the stability, electronic structure, and Raman spectroscopy of (SrO)n nanoclusters

International journal of quantum chemistry, 2021-06, Vol.121 (12), p.n/a

2021

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Non‐enveloped HCV core protein as constitutive antigen of cold‐precipitable immune complexes in type II mixed cryoglobulinaemia

Clinical and experimental immunology, 2003-08, Vol.133 (2), p.275-282

2003

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The relationship between hydrogen storage capacity and 4d transition metal-carbon surface binding energy

Chemical physics letters, 2024-07, Vol.846, p.141338, Article 141338

2024

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Hydrogen storage capacity of the niobium atom adsorbed on carbon and boron nitride planar nanoflakes

International journal of hydrogen energy, 2023-03, Vol.48 (22), p.8189-8197

2023

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Linear and cyclic (HCN)n clusters: A DFT study of IR and Raman spectra

Chemical physics letters, 2023-10, Vol.828, p.140734, Article 140734

2023

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On the solvation model and infrared spectroscopy of liquid water

Chemical physics letters, 2022-08, Vol.801, p.139739, Article 139739

2022

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Proteomic: New advances in the diagnosis of rheumatoid arthritis

Clinica chimica acta, 2005-07, Vol.357 (2), p.219-225

2005

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Spin state engineering of triangulene graphene embedded in h-BN nanoflake

Carbon (New York), 2023-09, Vol.213, p.118186, Article 118186

2023

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Theoretical study of the electronic structure and electrical properties of Al-doped niobium clusters

Chemical physics, 2020-07, Vol.535, p.110778, Article 110778

2020

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Total testing process: appropriateness in laboratory medicine

Clinica chimica acta, 2003-07, Vol.333 (2), p.141-145

2003

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NMR spectral parameters of open- and closed-shell graphene nanoflakes: Orbital and hyperfine contributions

Carbon (New York), 2022-05, Vol.191, p.374-383

2022

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Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: application to a test set of 106 systems

Electronic properties and hydrogen storage capacity of the α-Ge nanostructures

Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations

Topological line defects in hexagonal SiC monolayer

Optimal basis sets for CBS extrapolation of the correlation energy: oVxZ and oV(x+d)Z

Trends in the Spin States and Mean Static Dipole Polarizability of the Group VIIIA Metallocenes

Application of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial Properties

Effects of All-Electron Basis Sets and the Scalar Relativistic Corrections in the Structure and Electronic Properties of Niobium Clusters

Optimized infrared spectrum of ( H 2 O ) m : ( H C N ) n $$ {\left({H}_2O\right)}_m:{(HCN)}_n $$ mixtures

Extrapolation of Hartree–Fock and multiconfiguration self-consistent-field energies to the complete basis set limit

Natural Resistance of Leishmania infantum to Miltefosine Contributes to the Low Efficacy in the Treatment of Visceral Leishmaniasis in Brazil

Hydrogen-designed spin-states of 2D silicon carbide and graphene nanostructures

Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions

Optimal diffuse augmented atomic basis sets for extrapolation of the correlation energy

Size and shape effects on the stability, electronic structure, and Raman spectroscopy of (SrO)n nanoclusters

Non‐enveloped HCV core protein as constitutive antigen of cold‐precipitable immune complexes in type II mixed cryoglobulinaemia

The relationship between hydrogen storage capacity and 4d transition metal-carbon surface binding energy

Hydrogen storage capacity of the niobium atom adsorbed on carbon and boron nitride planar nanoflakes

Linear and cyclic (HCN)n clusters: A DFT study of IR and Raman spectra

On the solvation model and infrared spectroscopy of liquid water

Proteomic: New advances in the diagnosis of rheumatoid arthritis

Spin state engineering of triangulene graphene embedded in h-BN nanoflake

Theoretical study of the electronic structure and electrical properties of Al-doped niobium clusters

Total testing process: appropriateness in laboratory medicine

NMR spectral parameters of open- and closed-shell graphene nanoflakes: Orbital and hyperfine contributions

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