Lucas C. Ducati

University of São Paulo

H指数:19

被引数:1,073

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Ab Initio Molecular Dynamics Study of Quadrupolar Spin Relaxation in an Ionic Liquid

Journal of Computational Chemistry

IF4.8

2026-01-240

OAAI

Trans-Influence in Dinuclear Pt(III) Complexes: Electronic Structure; σ-Donation; and Pt–Pt Spin–Spin Coupling

双核Pt(III)配合物中的反式影响：电子结构；σ-给电子；以及Pt–Pt自旋–自旋耦合

Inorganic Chemistry

IF4.7

2025-10-170

OAAI

Ternary Complexes of BiI3/CuI and SbI3/CuI with Tetrahydrothiophene

BiI3/CuI和SbI3/CuI与四氢噻吩的三元配合物

INORGANIC CHEMISTRY

IF4.7

2024-06-083

OAAI

Dynamic and relativistic effects on Pt-Pt indirect spin-spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-03-180

PRE

Inquiring 199Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations

INORGANIC CHEMISTRY

IF4.7

2024-01-113

PRE

Insight into the Structural and Emissive Behavior of a Three-Dimensional Americium(III) Formate Coordination Polymer

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2023-06-133

OAAI

Americium Oxalate: An Experimental and Computational Investigation of Metal-Ligand Bonding

INORGANIC CHEMISTRY

IF4.7

2023-03-159

PRE

Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-02-074

PRE

Plutonium Hybrid Materials: A Platform to Explore Assembly and Metal-Ligand Bonding

INORGANIC CHEMISTRY

IF4.7

2022-10-284

Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes

某些2-(2 ′-乙硫基) 乙酰基-5-取代呋喃和噻吩的光谱和理论研究

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2022-08-011

PRE

Conformational analysis and electronic interactions of some 2-[2′-(4′-sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2-[2′-(phenylselanyl)-acetyl]-5-methylfuran

某些2-[2 ′-(4 ′-取代-苯硫基)-乙酰基]-5-取代呋喃和2-[2 ′-(苯基硒基)-乙酰基]-5-甲基呋喃的构象分析和电子相互作用

JOURNAL OF MOLECULAR STRUCTURE

IF4.7

2021-02-013

PREAI

Quadrupolar 14N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2018-11-2119

PREAI

Thermochromic Uranyl Isothiocyanates: Influencing Charge Transfer Bands with Supramolecular Structure

INORGANIC CHEMISTRY

IF4.7

2018-02-1322

PREAI

Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding

CHEMICAL COMMUNICATIONS

IF4.2

2018-01-0110

PREAI

Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms

CHEMISTRY-A EUROPEAN JOURNAL

IF3.7

2017-08-1545

PREAI

Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2017-07-2662

PREAI

A new Pu(III) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5].2Cl.2H2O as obtained via supramolecular assembly in aqueous, high chloride media

CHEMICAL COMMUNICATIONS

IF4.2

2017-01-0111

OAAI

The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the 13C NMR chemical shifts in substituted benzenest

CHEMICAL SCIENCE

IF7.4

2017-01-0149

OAAI

NMR J-Coupling Constants of TI-Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis

INORGANIC CHEMISTRY

IF4.7

2016-11-0115

PREAI

Synthesis and Diels-Alder Reactions of a Benzo[5]radialene Derivative

ORGANIC LETTERS

IF5

2014-07-182

PREAI

Lucas C. Ducati

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