Lista de obras - Ivan Infante - Dominio Público Uruguay

"Darker-than-black" PbS quantum dots: enhancing optical absorption of colloidal semiconductor nanocrystals via short conjugated ligands

artículo científico publicado en 2015

A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster

artículo científico publicado en 2013

A Fock space coupled cluster study on the electronic structure of the UO2, UO2+, U4+, and U5+ species

article

A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion

artículo científico publicado en 2006

A first theoretical study on the origin of the metal-mediated regioselective opening of 2,3-epoxy alcohols

artículo científico publicado en 2003

A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2

scientific article published on 03 November 2008

An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools

artículo científico publicado en 2012

An “Intermediate Spin” Nickel Hydride Complex Stemming from Delocalized Ni2(μ-H)2 Bonding

artículo científico publicado en 2014

Are There Good Alternatives to Lead Halide Perovskite Nanocrystals?

artículo científico publicado en 2020

Benchmark Assessment of Density Functional Methods on Group II-VI MX (M = Zn, Cd; X = S, Se, Te) Quantum Dots

artículo científico publicado en 2014

Binding Motifs for Lanthanide Hydrides: A Combined Experimental and Theoretical Study of the MHx(H2)ySpecies (M = La−Gd;x= 1−4;y= 0−6)

artículo científico publicado en 2009

Binding and Packing in Two-Component Colloidal Quantum Dot Ligand Shells: Linear versus Branched Carboxylates.

artículo científico publicado en 2017

Chemically Triggered Formation of Two-Dimensional Epitaxial Quantum Dot Superlattices

artículo científico publicado en 2016

Colloidal CsPbX3 (X = Cl, Br, I) Nanocrystals 2.0: Zwitterionic Capping Ligands for Improved Durability and Stability.

artículo científico publicado en 2018

Communication: chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

artículo científico publicado en 2013

Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface

artículo científico publicado en 2011

Continuous-wave infrared optical gain and amplified spontaneous emission at ultralow threshold by colloidal HgTe quantum dots

artículo científico publicado en 2017

Cs3Cu4In2Cl13 Nanocrystals: A Perovskite-Related Structure with Inorganic Clusters at A Sites

artículo científico publicado en 2019

Density of Trap States and Auger-mediated Electron Trapping in CdTe Quantum-Dot Solids

artículo científico publicado en 2015

Directional Anisotropy of the Vibrational Modes in 2D-Layered Perovskites

artículo científico publicado en 2020

Efficient Hot Electron Transfer in Quantum Dot-Sensitized Mesoporous Oxides at Room Temperature

artículo científico publicado en 2018

Electrochemical Control over Photoinduced Electron Transfer and Trapping in CdSe-CdTe Quantum-Dot Solids

artículo científico publicado en 2014

Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study ⬇️

artículo científico publicado el 6 de septiembre de 2011

Electronic Structure of Ni₂E₂ Complexes (E = S, Se, Te) and a Global Analysis of M₂E₂ Compounds: A Case for Quantized E₂(n-) Oxidation Levels with n = 2, 3, or 4.

artículo científico publicado en 2015

Electronic spectroscopy and electronic structure of diatomic IrSi.

artículo científico publicado en 2013

Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions

Epitaxially connected PbSe quantum-dot films: controlled neck formation and optoelectronic properties

artículo científico publicado en 2014

Equilibrium mercury isotope fractionation between dissolved Hg(II) species and thiol-bound Hg.

artículo científico publicado en 2010

Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes

article

Finding and fixing traps in II-VI and III-V colloidal quantum dots: The importance of Z-type ligand passivation

artículo científico publicado en 2018

Force Field Parametrization of Colloidal CdSe Nanocrystals Using an Adaptive Rate Monte Carlo Optimization Algorithm

artículo científico publicado en 2016

Highly Emissive Self-Trapped Excitons in Fully Inorganic Zero-Dimensional Tin Halides

artículo científico publicado en 2018

Hot-electron transfer in quantum-dot heterojunction films.

artículo científico publicado en 2018

How accurate are electronic structure methods for actinoid chemistry?

article

Infrared spectra of the WH4(H2)4 complex in solid hydrogen

artículo científico publicado en 2008

Infrared spectroscopy of discrete uranyl anion complexes

artículo científico publicado en 2007

Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment

scientific article published on 01 May 2010

Is Fullerene C60Large Enough to Host a Multiply Bonded Dimetal?

artículo científico publicado en 2008

Matrix infrared spectroscopic and computational investigation of late lanthanide metal hydride species MH(x)(H(2))(y) (M = Tb-Lu, x = 1-4, y = 0-3).

artículo científico publicado en 2009

Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU

artículo científico publicado en 2013

Near-Edge Ligand Stripping and Robust Radiative Exciton Recombination in CdSe/CdS Core/Crown Nanoplatelets

scientific article published on 10 April 2020

New Investigations of Geometric, Electronic, and Spectroscopic Properties of Tetrapyrrolic Macrocycles by a TD-DFT Approach. Carbon, Nitrogen, and Chalcogen (O, S, Se) Peripheral Substitution Effects on Ni(II) Porphyrazinato Complexes

artículo científico publicado en 2007

Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case

artículo científico publicado en 2010

On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds

On the directionality of halogen bonding

artículo científico publicado en 2013

On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO22+, and PuO22+

artículo científico publicado en 2006

Phonon-Mediated and Weakly Size-Dependent Electron and Hole Cooling in CsPbBr3 Nanocrystals Revealed by Atomistic Simulations and Ultrafast Spectroscopy

artículo científico publicado en 2020

Planar pentacoordinate carbons in CBe5(4-) derivatives

artículo científico publicado en 2015

Po-Containing Molecules in Fusion and Fission Reactors

scientific article published on 16 May 2019

Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

scientific article published on 23 May 2011

Probing Solvent–Ligand Interactions in Colloidal Nanocrystals by the NMR Line Broadening

article published in 2018

QM/MM study of aqueous solvation of the uranyl fluoride [UO2F42?] complex

artículo científico publicado en 2004

QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry

scientific article published on 01 July 2019

Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides

artículo científico publicado en 2015

Quantum-Confined and Enhanced Optical Absorption of Colloidal PbS Quantum Dots at Wavelengths with Expected Bulk Behavior

artículo científico publicado en 2017

Rationalizing and Controlling the Surface Structure and Electronic Passivation of Cesium Lead Halide Nanocrystals

artículo científico publicado en 2018

Role of Surface Reduction in the Formation of Traps in n-Doped II-VI Semiconductor Nanocrystals: How to Charge without Reducing the Surface

scientific article published on 29 May 2019

Shape Pure, Nearly Monodisperse CsPbBr3 Nanocubes Prepared using Secondary Aliphatic Amines

artículo científico publicado en 2018

Spectrally Resolved Ultrafast Exciton Transfer in Mixed Perovskite Quantum Wells

scientific article published on 14 January 2019

Stable Ligand Coordination at the Surface of Colloidal CsPbBr3 Nanocrystals

artículo científico publicado en 2019

Surface Traps in Colloidal Quantum Dots: A Combined Experimental and Theoretical Perspective

artículo científico publicado en 2017

The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+(Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods

article

The Electronic Structure of the Al3−Anion: Is it Aromatic?

scientific article published on 05 June 2015

The Phosphine Oxide Route toward Lead Halide Perovskite Nanocrystals

artículo científico publicado en 2018

The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands

artículo científico publicado en 2009

The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: a first-principles study

The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule

artículo científico publicado en 2004

Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2

Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O2

artículo científico publicado en 2008

Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2

artículo científico publicado en 2015

Tuning Electron-Phonon Interactions in Nanocrystals through Surface Termination

artículo científico publicado en 2018

U and P4 reaction products: a quantum chemical and matrix isolation spectroscopic investigation

artículo científico publicado en 2010

Unexpected trends in halogen-bond based noncovalent adducts

scientific article published on 29 June 2012

Lista de obras de Ivan Infante

"Darker-than-black" PbS quantum dots: enhancing optical absorption of colloidal semiconductor nanocrystals via short conjugated ligands

A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster

A Fock space coupled cluster study on the electronic structure of the UO2, UO2+, U4+, and U5+ species

A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2− complex ion

A first theoretical study on the origin of the metal-mediated regioselective opening of 2,3-epoxy alcohols

A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2

An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools

An “Intermediate Spin” Nickel Hydride Complex Stemming from Delocalized Ni2(μ-H)2 Bonding

Are There Good Alternatives to Lead Halide Perovskite Nanocrystals?

Benchmark Assessment of Density Functional Methods on Group II-VI MX (M = Zn, Cd; X = S, Se, Te) Quantum Dots

Binding Motifs for Lanthanide Hydrides: A Combined Experimental and Theoretical Study of the MHx(H2)ySpecies (M = La−Gd;x= 1−4;y= 0−6)

Binding and Packing in Two-Component Colloidal Quantum Dot Ligand Shells: Linear versus Branched Carboxylates.

Chemically Triggered Formation of Two-Dimensional Epitaxial Quantum Dot Superlattices

Colloidal CsPbX3 (X = Cl, Br, I) Nanocrystals 2.0: Zwitterionic Capping Ligands for Improved Durability and Stability.

Communication: chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface

Continuous-wave infrared optical gain and amplified spontaneous emission at ultralow threshold by colloidal HgTe quantum dots

Cs3Cu4In2Cl13 Nanocrystals: A Perovskite-Related Structure with Inorganic Clusters at A Sites

Density of Trap States and Auger-mediated Electron Trapping in CdTe Quantum-Dot Solids

Directional Anisotropy of the Vibrational Modes in 2D-Layered Perovskites

Efficient Hot Electron Transfer in Quantum Dot-Sensitized Mesoporous Oxides at Room Temperature

Electrochemical Control over Photoinduced Electron Transfer and Trapping in CdSe-CdTe Quantum-Dot Solids

Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study ⬇️

Electronic Structure of Ni₂E₂ Complexes (E = S, Se, Te) and a Global Analysis of M₂E₂ Compounds: A Case for Quantized E₂(n-) Oxidation Levels with n = 2, 3, or 4.

Electronic spectroscopy and electronic structure of diatomic IrSi.

Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions

Epitaxially connected PbSe quantum-dot films: controlled neck formation and optoelectronic properties

Equilibrium mercury isotope fractionation between dissolved Hg(II) species and thiol-bound Hg.

Experimental and Theoretical Evidence for U(C6H6) and Th(C6H6) Complexes

Finding and fixing traps in II-VI and III-V colloidal quantum dots: The importance of Z-type ligand passivation

Force Field Parametrization of Colloidal CdSe Nanocrystals Using an Adaptive Rate Monte Carlo Optimization Algorithm

Highly Emissive Self-Trapped Excitons in Fully Inorganic Zero-Dimensional Tin Halides

Hot-electron transfer in quantum-dot heterojunction films.

How accurate are electronic structure methods for actinoid chemistry?

Infrared spectra of the WH4(H2)4 complex in solid hydrogen

Infrared spectroscopy of discrete uranyl anion complexes

Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment

Is Fullerene C60Large Enough to Host a Multiply Bonded Dimetal?

Matrix infrared spectroscopic and computational investigation of late lanthanide metal hydride species MH(x)(H(2))(y) (M = Tb-Lu, x = 1-4, y = 0-3).

Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU

Near-Edge Ligand Stripping and Robust Radiative Exciton Recombination in CdSe/CdS Core/Crown Nanoplatelets

New Investigations of Geometric, Electronic, and Spectroscopic Properties of Tetrapyrrolic Macrocycles by a TD-DFT Approach. Carbon, Nitrogen, and Chalcogen (O, S, Se) Peripheral Substitution Effects on Ni(II) Porphyrazinato Complexes

Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case

On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds

On the directionality of halogen bonding

On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO22+, and PuO22+

Phonon-Mediated and Weakly Size-Dependent Electron and Hole Cooling in CsPbBr3 Nanocrystals Revealed by Atomistic Simulations and Ultrafast Spectroscopy

Planar pentacoordinate carbons in CBe5(4-) derivatives

Po-Containing Molecules in Fusion and Fission Reactors

Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

Probing Solvent–Ligand Interactions in Colloidal Nanocrystals by the NMR Line Broadening

QM/MM study of aqueous solvation of the uranyl fluoride [UO2F42?] complex

QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry

Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides

Quantum-Confined and Enhanced Optical Absorption of Colloidal PbS Quantum Dots at Wavelengths with Expected Bulk Behavior

Rationalizing and Controlling the Surface Structure and Electronic Passivation of Cesium Lead Halide Nanocrystals

Role of Surface Reduction in the Formation of Traps in n-Doped II-VI Semiconductor Nanocrystals: How to Charge without Reducing the Surface

Shape Pure, Nearly Monodisperse CsPbBr3 Nanocubes Prepared using Secondary Aliphatic Amines

Spectrally Resolved Ultrafast Exciton Transfer in Mixed Perovskite Quantum Wells

Stable Ligand Coordination at the Surface of Colloidal CsPbBr3 Nanocrystals

Surface Traps in Colloidal Quantum Dots: A Combined Experimental and Theoretical Perspective

The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+(Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods

The Electronic Structure of the Al3−Anion: Is it Aromatic?

The Phosphine Oxide Route toward Lead Halide Perovskite Nanocrystals

The chemiionization reactions Ce + O and Ce + O2: Assignment of the observed chemielectron bands

The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: a first-principles study

The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule

Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2

Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O2

Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2

Tuning Electron-Phonon Interactions in Nanocrystals through Surface Termination

U and P4 reaction products: a quantum chemical and matrix isolation spectroscopic investigation

Unexpected trends in halogen-bond based noncovalent adducts