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Quantum Mechanical Assessment of Protein-Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory

International journal of molecular sciences, 2023-03, Vol.24 (7), p.6311

2023

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Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-12, Vol.126 (49), p.9313-9331

2022

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Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs2UO2Cl4 and UCl4 crystals

Journal of computational chemistry, 2024-05, Vol.45 (14), p.1130-1142

2024

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Electron traps and energy storage: modeling a bright path to the future

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2023-12, Vol.79 (6), p.430-431

Moura Jr, Renaldo T.

2023

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Linear versus Bent Uranium(II) MetallocenesA Local Vibrational Mode Study

Inorganic chemistry, 2023-08, Vol.62 (31), p.12510-12524

2023

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Exploring Jahn-Teller distortions: a local vibrational mode perspective

Journal of molecular modeling, 2024-04, Vol.30 (4), p.102, Article 102

2024

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Bond analysis in meta- and para-substituted thiophenols: overlap descriptors, local mode analysis, and QTAIM

Journal of molecular modeling, 2024-05, Vol.30 (5), p.139-139, Article 139

2024

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Extraction of uranyl from spent nuclear fuel wastewater via complexation—a local vibrational mode study

Journal of molecular modeling, 2024-07, Vol.30 (7), p.216, Article 216

2024

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Enhancing the Luminescence of Eu(III) Complexes with the Ruthenocene Organometallic Unit as Ancillary Ligand

Inorganic chemistry, 2022-08, Vol.61 (34), p.13510-13524

2022

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Odd‐Even Effect on Luminescence Properties of Europium Aliphatic Dicarboxylate Complexes

Chemphyschem, 2019-08, Vol.20 (15), p.1931-1940

2019

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First complete NMR data and theoretical study of an antimicrobial formylated dihydrochalcone from Psidium guineense Sw

Natural product research, 2022-01, Vol.36 (1), p.419-423

2022

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Synthesis and Characterization of the Europium(III) Pentakis(picrate) Complexes with Imidazolium Countercations: Structural and Photoluminescence Study

Inorganic chemistry, 2012-12, Vol.51 (23), p.12867-12878

2012

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Adaptive guided stochastic optimization: A novel approach for fitting the theoretical intensity parameters for lanthanide compounds

Optical materials. X, 2023-12, Vol.20, p.100275, Article 100275

2023

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Features of chemical bonds based on the overlap polarizabilities: diatomic and solid-state systems with the frozen-density embedding approach

Physical chemistry chemical physics : PCCP, 2015-03, Vol.17 (12), p.7731-7742

2015

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Local mode analysis of characteristic vibrational coupling in nucleobases and Watson–Crick base pairs of DNA

Electronic Structure, 2022-12, Vol.4 (4), p.44005

2022

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(INVITED) JOYSpectra: A web platform for luminescence of lanthanides

Optical materials. X, 2021-08, Vol.11, p.100080, Article 100080

2021

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Modeling the Eu(III)-to-Cr(III) Energy Transfer Rates in Luminescent Bimetallic Complexes

Inorganics, 2023-01, Vol.11 (1), p.38

2023

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Molecule-Like Eu3+-Dimers Embedded in an Extended System Exhibit Unique Photoluminescence Properties

Journal of the American Chemical Society, 2009-06, Vol.131 (24), p.8620-8626

2009

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Overlap integrals and excitation energies calculations in trivalent lanthanides 4f orbitals in pairs Ln-L (L = Ln, N, O, F, P, S, Cl, Se, Br, and I)

Chemical physics letters, 2020-10, Vol.757, p.137884, Article 137884

2020

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Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-09, Vol.127 (38), p.7997-8014

2023

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On the mechanisms of non-radiative energy transfer between lanthanide ions: centrosymmetric systems

Journal of luminescence, 2019-06, Vol.210, p.342-347

2019

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Dynamics of the Energy Transfer Process in Eu(III) Complexes Containing Polydentate Ligands Based on Pyridine, Quinoline, and Isoquinoline as Chromophoric Antennae

Inorganic chemistry, 2022-10, Vol.61 (41), p.16333-16346

2022

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Effects of Dopant Addition on Lattice and Luminescence Intensity Parameters of Eu(III)-Doped Lanthanum Orthovanadate

Journal of physical chemistry. C, 2016-12, Vol.120 (50), p.28497-28508

2016

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Europium(III) coordination chemistry: structure, spectra and hypersensitivity

Coordination chemistry reviews, 2024-10, Vol.517, p.215927, Article 215927

2024

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Analysis of spectator chemical bonds in SN2@C and @Si reaction mechanisms in the gas phase

Chemical physics letters, 2022-01, Vol.787, p.139282, Article 139282

2022

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Quantum Mechanical Assessment of Protein-Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory

Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems

Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs2UO2Cl4 and UCl4 crystals

Electron traps and energy storage: modeling a bright path to the future

Linear versus Bent Uranium(II) MetallocenesA Local Vibrational Mode Study

Exploring Jahn-Teller distortions: a local vibrational mode perspective

Bond analysis in meta- and para-substituted thiophenols: overlap descriptors, local mode analysis, and QTAIM

Extraction of uranyl from spent nuclear fuel wastewater via complexation—a local vibrational mode study

Enhancing the Luminescence of Eu(III) Complexes with the Ruthenocene Organometallic Unit as Ancillary Ligand

Odd‐Even Effect on Luminescence Properties of Europium Aliphatic Dicarboxylate Complexes

First complete NMR data and theoretical study of an antimicrobial formylated dihydrochalcone from Psidium guineense Sw

Synthesis and Characterization of the Europium(III) Pentakis(picrate) Complexes with Imidazolium Countercations: Structural and Photoluminescence Study

Adaptive guided stochastic optimization: A novel approach for fitting the theoretical intensity parameters for lanthanide compounds

Features of chemical bonds based on the overlap polarizabilities: diatomic and solid-state systems with the frozen-density embedding approach

Local mode analysis of characteristic vibrational coupling in nucleobases and Watson–Crick base pairs of DNA

(INVITED) JOYSpectra: A web platform for luminescence of lanthanides

Modeling the Eu(III)-to-Cr(III) Energy Transfer Rates in Luminescent Bimetallic Complexes

Molecule-Like Eu3+-Dimers Embedded in an Extended System Exhibit Unique Photoluminescence Properties

Overlap integrals and excitation energies calculations in trivalent lanthanides 4f orbitals in pairs Ln-L (L = Ln, N, O, F, P, S, Cl, Se, Br, and I)

Decoding Chemical Bonds: Assessment of the Basis Set Effect on Overlap Electron Density Descriptors and Topological Properties in Comparison to QTAIM

On the mechanisms of non-radiative energy transfer between lanthanide ions: centrosymmetric systems

Dynamics of the Energy Transfer Process in Eu(III) Complexes Containing Polydentate Ligands Based on Pyridine, Quinoline, and Isoquinoline as Chromophoric Antennae

Effects of Dopant Addition on Lattice and Luminescence Intensity Parameters of Eu(III)-Doped Lanthanum Orthovanadate

Europium(III) coordination chemistry: structure, spectra and hypersensitivity

Analysis of spectator chemical bonds in SN2@C and @Si reaction mechanisms in the gas phase

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