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Taming the Antiferromagnetic Beast: Computational Design of Ultrashort Mn−Mn Bonds Stabilized by N‐Heterocyclic Carbenes

Chemistry : a European journal, 2021-08, Vol.27 (47), p.12126-12136

2021

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Chemical Aristocracy: He3 Dication and Analogous Noble-Gas-Exclusive Covalent Compounds

The journal of physical chemistry letters, 2024-04, Vol.15 (14), p.3757-3763

2024

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Chemical Aristocracy: He 3 Dication and Analogous Noble-Gas-Exclusive Covalent Compounds

The journal of physical chemistry letters, 2024-04, Vol.15 (14), p.3757-3763

2024

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The Nature of the Singlet and Triplet States of Cyclobutadiene as Revealed by Quantum Interference

Chemphyschem, 2016-01, Vol.17 (2), p.288-295

2016

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Absorption and Fluorescence Spectra of Poly(p‑phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (9), p.1787-1795

2015

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On the Cooperative Origin of Solvent-Enhanced Symmetry-Breaking Charge Transfer in a Covalently Bound Tetracene Dimer Leading to Singlet Fission

Journal of the American Chemical Society, 2022-12, Vol.144 (51), p.23492-23504

2022

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THE ROLE OF jj COUPLING ON THE ENERGY LEVELS OF HEAVY ATOMS

Química Nova, 2025-01, Vol.48 (1)

2025

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Impact of low-cost methods in the description of excimer and exciplex formation: pyrene–pyrene and pyrene–naphthalene case studies

Theoretical chemistry accounts, 2020-08, Vol.139 (8), Article 144

2020

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Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

The Journal of chemical physics, 2021-01, Vol.154 (4), p.044306-044306

2021

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On the metastability of doubly charged homonuclear diatomics

Physical chemistry chemical physics : PCCP, 2017-07, Vol.19 (29), p.19352-19359

2017

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Tailoring the Intersystem Crossing and Triplet Dynamics of Free-Base Octaalkyl-β-oxo-Substituted Porphyrins: Competing Effects of Spin–Vibronic and NH Tautomerism Relaxation Channels

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-04, Vol.126 (16), p.2522-2531

2022

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A general new method for calculating the molecular nonpolar surface for analysis of LC-MS data

International journal of mass spectrometry, 2021-03, Vol.461, p.116495, Article 116495

2021

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Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (34), p.21988-21998

2018

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The anomeric effect: the dominance of exchange effects in closed-shell systems

Organic & biomolecular chemistry, 2013-01, Vol.11 (2), p.299-308

2013

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Dinuclear copper() complexes containing oxamate and blocking ligands: crystal structure, magnetic properties, and DFT calculations

New journal of chemistry, 2020-02, Vol.44 (6), p.2597-268

2020

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Experimental and theoretical studies of a greener catalytic system for saturated hydrocarbon chlorination composed by trichloroisocyanuric acid and a copper(II) compound

Applied catalysis. A, General, 2018-07, Vol.562, p.150-158

2018

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Lanthanide(iii)-oxamato complexes containing Nd3+ and Ho3+: crystal structures, magnetic properties, and ab initio calculations

CrystEngComm, 2022-10, Vol.24 (38), p.6628-6641

2022

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Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp02455c

2018-08

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Lanthanide( iii )-oxamato complexes containing Nd 3+ and Ho 3+ : crystal structures, magnetic properties, and ab initio calculations

CrystEngComm, 2022-10, Vol.24 (38), p.6628-6641

2022

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Lanthanide()-oxamato complexes containing Nd and Ho: crystal structures, magnetic properties, and calculations

CrystEngComm, 2022-10, Vol.24 (38), p.6628-6641

2022

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The anomeric effect: the dominance of exchange effects in closed-shell systemsElectronic supplementary information (ESI) available: Total energy values and their components (in hartree) and geometrical parameters are reported for all compounds studied. See DOI: 10.1039/c2ob26818c

2012-12

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The Chemical Bond as a Manifestation of Quantum Mechanical Interference: Theory and Applications of the Interference Energy Analysis Using SCGVB Wave Functions

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2013

2013

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The Quantum Interference Energy Analysis: A Tutorial Introduction

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2013

2013

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CEMiTool: a Bioconductor package for performing comprehensive modular co-expression analyses

BMC bioinformatics, 2018-02, Vol.19 (1), p.56-13, Article 56

2018

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Ingestion of Microplastic by Fish of Different Feeding Habits in Urbanized and Non-urbanized Streams in Southern Brazil

Water, air, and soil pollution, 2020-08, Vol.231 (8), Article 434

2020

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Taming the Antiferromagnetic Beast: Computational Design of Ultrashort Mn−Mn Bonds Stabilized by N‐Heterocyclic Carbenes

Chemical Aristocracy: He3 Dication and Analogous Noble-Gas-Exclusive Covalent Compounds

Chemical Aristocracy: He 3 Dication and Analogous Noble-Gas-Exclusive Covalent Compounds

The Nature of the Singlet and Triplet States of Cyclobutadiene as Revealed by Quantum Interference

Absorption and Fluorescence Spectra of Poly(p‑phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation

On the Cooperative Origin of Solvent-Enhanced Symmetry-Breaking Charge Transfer in a Covalently Bound Tetracene Dimer Leading to Singlet Fission

THE ROLE OF jj COUPLING ON THE ENERGY LEVELS OF HEAVY ATOMS

Impact of low-cost methods in the description of excimer and exciplex formation: pyrene–pyrene and pyrene–naphthalene case studies

Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

On the metastability of doubly charged homonuclear diatomics

Tailoring the Intersystem Crossing and Triplet Dynamics of Free-Base Octaalkyl-β-oxo-Substituted Porphyrins: Competing Effects of Spin–Vibronic and NH Tautomerism Relaxation Channels

A general new method for calculating the molecular nonpolar surface for analysis of LC-MS data

Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations

The anomeric effect: the dominance of exchange effects in closed-shell systems

Dinuclear copper() complexes containing oxamate and blocking ligands: crystal structure, magnetic properties, and DFT calculations

Experimental and theoretical studies of a greener catalytic system for saturated hydrocarbon chlorination composed by trichloroisocyanuric acid and a copper(II) compound

Lanthanide(iii)-oxamato complexes containing Nd3+ and Ho3+: crystal structures, magnetic properties, and ab initio calculations

Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp02455c

Lanthanide( iii )-oxamato complexes containing Nd 3+ and Ho 3+ : crystal structures, magnetic properties, and ab initio calculations

Lanthanide()-oxamato complexes containing Nd and Ho: crystal structures, magnetic properties, and calculations

The anomeric effect: the dominance of exchange effects in closed-shell systemsElectronic supplementary information (ESI) available: Total energy values and their components (in hartree) and geometrical parameters are reported for all compounds studied. See DOI: 10.1039/c2ob26818c

The Chemical Bond as a Manifestation of Quantum Mechanical Interference: Theory and Applications of the Interference Energy Analysis Using SCGVB Wave Functions

The Quantum Interference Energy Analysis: A Tutorial Introduction

CEMiTool: a Bioconductor package for performing comprehensive modular co-expression analyses

Ingestion of Microplastic by Fish of Different Feeding Habits in Urbanized and Non-urbanized Streams in Southern Brazil

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