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Bioluminescent Nanoluciferase–Furimamide Complex: A Theoretical Study on Different Protonation States

The journal of physical chemistry. B, 2020-04, Vol.124 (13), p.2539-2548

2020

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Optimizing Conical Intersections without Explicit Use of Non-Adiabatic Couplings

Journal of chemical theory and computation, 2024-07, Vol.20 (13), p.5643-5654

2024

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Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidates

Angewandte Chemie International Edition, 2019-06, Vol.58 (25), p.8421-8425

International ed. in English, 2019

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Following the evolution of excited states along photochemical reaction pathways

Journal of computational chemistry, 2020-05, Vol.41 (12), p.1156-1164

2020

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Using density based indexes to characterize excited states evolution

Journal of computational chemistry, 2019-02, Vol.40 (4), p.650-656

2019

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Excited state tracking during the relaxation of coordination compounds

Journal of computational chemistry, 2019-05, Vol.40 (14), p.1420-1428

2019

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Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transfer Reactions as a Test Case

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-01, Vol.122 (1), p.375-382

2018

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Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

Journal of molecular modeling, 2016-11, Vol.22 (11), p.284-10, Article 284

2016

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Unravelling the Role of Uncommon Hydrogen Bonds in Cyclodextrin Ferrociphenol Supramolecular Complexes: A Computational Modelling and Experimental Study

International journal of molecular sciences, 2023-07, Vol.24 (15), p.12288

2023

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Aggregation‐Induced Emission: A Challenge for Computational Chemistry Taking TPA‐BMO as an Example

Chemphyschem, 2021-09, Vol.22 (17), p.1802-1816

2021

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A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes

Molecules (Basel, Switzerland), 2017-10, Vol.22 (10), p.1667

2017

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Enantiomerization Pathway and Atropochiral Stability of the BINAP Ligand: A Density Functional Theory Study

Chemistry, an Asian journal, 2014-02, Vol.9 (2), p.462-465

2014

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Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4]2+ by DFT and TDDFT

Inorganic chemistry, 2015-09, Vol.54 (17), p.8310-8318

2015

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Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool

The Journal of chemical physics, 2021-05, Vol.154 (20), p.204102-204102

2021

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Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2944-2953

2019

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Inhibition of Cathepsin B by Ferrocenyl Indenes Highlights a new Pharmacological Facet of Ferrocifens

European journal of inorganic chemistry, 2022-03, Vol.2022 (9), p.n/a

2022

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Development of a Radical Silylzincation of (Het)Aryl‐Substituted Alkynes and Computational Insights into the Origin of the trans‐Stereoselectivity

Advanced synthesis & catalysis, 2021-05, Vol.363 (10), p.2634-2647

2021

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La concienciación de la salud mental en los jóvenes a través de la animación: su representación en What’s Up With Everyone?

Con A de animación, 2024-09 (19), p.50-72

2024

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Structural, photoluminescent properties and Judd-Ofelt analysis of Eu3+-activated CaF2 nanocubes

Journal of alloys and compounds, 2020-01, Vol.813, p.152194, Article 152194

2020

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Computational Analysis of the Nature and Strength of the Supramolecular Contacts Involved in the Binding of Chloride Anions by Imidazolium-Based Cyclic Receptors

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-09, Vol.116 (36), p.9110-9115

2012

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LiNbO3: Yb3+/Er3+/Tm3+— power driven green to blue tunability

Materials letters, 2013-04, Vol.96, p.63-66

2013

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Spectroscopic characterization of Er3+-doped CaF2 nanoparticles: Luminescence concentration quenching, radiation trapping and transition probabilities

Journal of alloys and compounds, 2023-09, Vol.954, p.170192, Article 170192

2023

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Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidates

Angewandte Chemie, 2019-06, Vol.131 (25), p.8509-8513

2019

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Prevalencia de fibrilación auricular y características de la fibrilación auricular no valvular en la población general. Registro AFINVA

Revista colombiana de cardiología (Bogotá, Colombia : 1989), 2017-01, Vol.24 (1), p.26-33

2017

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Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4](2+) by DFT and TDDFT

Inorganic chemistry, 2015-09, Vol.54 (17), p.8310-8318

2015

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Bioluminescent Nanoluciferase–Furimamide Complex: A Theoretical Study on Different Protonation States

Optimizing Conical Intersections without Explicit Use of Non-Adiabatic Couplings

Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidates

Following the evolution of excited states along photochemical reaction pathways

Using density based indexes to characterize excited states evolution

Excited state tracking during the relaxation of coordination compounds

Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transfer Reactions as a Test Case

Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

Unravelling the Role of Uncommon Hydrogen Bonds in Cyclodextrin Ferrociphenol Supramolecular Complexes: A Computational Modelling and Experimental Study

Aggregation‐Induced Emission: A Challenge for Computational Chemistry Taking TPA‐BMO as an Example

A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes

Enantiomerization Pathway and Atropochiral Stability of the BINAP Ligand: A Density Functional Theory Study

Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4]2+ by DFT and TDDFT

Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool

Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals

Inhibition of Cathepsin B by Ferrocenyl Indenes Highlights a new Pharmacological Facet of Ferrocifens

Development of a Radical Silylzincation of (Het)Aryl‐Substituted Alkynes and Computational Insights into the Origin of the trans‐Stereoselectivity

La concienciación de la salud mental en los jóvenes a través de la animación: su representación en What’s Up With Everyone?

Structural, photoluminescent properties and Judd-Ofelt analysis of Eu3+-activated CaF2 nanocubes

Computational Analysis of the Nature and Strength of the Supramolecular Contacts Involved in the Binding of Chloride Anions by Imidazolium-Based Cyclic Receptors

LiNbO3: Yb3+/Er3+/Tm3+— power driven green to blue tunability

Spectroscopic characterization of Er3+-doped CaF2 nanoparticles: Luminescence concentration quenching, radiation trapping and transition probabilities

Atypical Lone Pair–π Interaction with Quinone Methides in a Series of Imido‐Ferrociphenol Anticancer Drug Candidates

Prevalencia de fibrilación auricular y características de la fibrilación auricular no valvular en la población general. Registro AFINVA

Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4](2+) by DFT and TDDFT

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