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List of works by Ivan Infante

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

scientific article published on 27 January 2015

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

scientific article published on 28 May 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

scientific article published on 01 August 2006

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

scientific article published in May 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

scientific article

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

scientific article published on 18 September 2014

Are There Good Alternatives to Lead Halide Perovskite Nanocrystals?

scientific article published on 21 December 2020

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

scientific article published on 3 January 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)

scientific article published on 01 March 2009

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

scientific article

Chemically Triggered Formation of Two-Dimensional Epitaxial Quantum Dot Superlattices

scientific article

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

scientific article

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

scientific article published in April 2013

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

scientific article published on 29 April 2011

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

scientific article published on 9 October 2017

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

scientific article published on 12 December 2019

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

scientific article published on 14 April 2015

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

scientific article published on 10 April 2020

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

scientific article published on 27 July 2018

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

scientific article published on 05 June 2014

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

scientific article published on September 6, 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.

scientific article published on 8 April 2015

Electronic spectroscopy and electronic structure of diatomic IrSi.

scientific article published in April 2013

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

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

scientific article published on 31 October 2014

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

scientific article

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

scientific article published on 12 November 2018

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

scientific article published on 6 December 2016

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

scientific article published on 27 August 2018

Hot-electron transfer in quantum-dot heterojunction films.

scientific article published on 13 June 2018

How accurate are electronic structure methods for actinoid chemistry?

article

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

scientific article

Infrared spectroscopy of discrete uranyl anion complexes

scientific article

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?

scientific article published on 14 May 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).

scientific article

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

scientific article published on 06 March 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

scientific article published on 01 May 2007

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

scientific article published on 01 November 2010

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

On the directionality of halogen bonding

scientific article published on 15 May 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+

scientific article published on 01 August 2006

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

scientific article published on 18 February 2020

Planar pentacoordinate carbons in CBe5(4-) derivatives

scientific article published on February 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

scientific article published on 01 February 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

scientific article published on 13 February 2015

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

scientific article published on 5 January 2017

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

scientific article published on 27 November 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

scientific article published on 12 November 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

scientific article published on 21 June 2019

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

scientific article

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

scientific article published on 25 October 2018

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

scientific article

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

scientific article published on 01 September 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

scientific article published on 01 August 2008

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

scientific article published on 01 August 2015

Tuning Electron-Phonon Interactions in Nanocrystals through Surface Termination

scientific article published on 2 March 2018

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

scientific article

Unexpected trends in halogen-bond based noncovalent adducts

scientific article published on 29 June 2012

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