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Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead

The journal of physical chemistry letters, 2018-10, Vol.9 (20), p.6149-6163

2018

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Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods

Chemphyschem, 2021-03, Vol.22 (6), p.553-560

2021

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Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment

Chemical reviews, 2016-05, Vol.116 (9), p.4937-4982

2016

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Selective production of furfuryl alcohol from furfural by catalytic transfer hydrogenation over commercial aluminas

Applied catalysis. A, General, 2018-04, Vol.556, p.1-9

2018

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Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-01, Vol.125 (2), p.513-522

2021

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Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Physical chemistry chemical physics : PCCP, 2013-09, Vol.15 (35), p.14581-14594

2013

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Synthesis, Characterization, Uses and Applications of Porous Clays Heterostructures: A Review

Chemical record, 2018-07, Vol.18 (7-8), p.1085-1104

2018

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Beneficial effects of calcium chloride on glucose dehydration to 5-hydroxymethylfurfural in the presence of alumina as catalyst

Applied catalysis. B, Environmental, 2017-06, Vol.206, p.617-625

2017

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Exchange Rules for Diradical π‑Conjugated Hydrocarbons

Nano letters, 2019-09, Vol.19 (9), p.5991-5997

2019

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Theoretical Rationalization of the Singlet–Triplet Gap in OLEDs Materials: Impact of Charge-Transfer Character

Journal of chemical theory and computation, 2015-01, Vol.11 (1), p.168-177

2015

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Tailoring the selectivity of Cu-based catalysts in the furfural hydrogenation reaction: Influence of the morphology of the silica support

Fuel (Guildford), 2022-07, Vol.319, p.123827, Article 123827

2022

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Application to nonlinear optical properties of the RSX‐QIDH double‐hybrid range‐separated functional

Journal of computational chemistry, 2024-05, Vol.45 (13), p.995-1001

2024

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DLPNO‐CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes

Journal of computational chemistry, 2017-08, Vol.38 (21), p.1869-1878

2017

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Evaluation of the ZrO2/Al2O3 system as catalysts in the catalytic transfer hydrogenation of furfural to obtain furfuryl alcohol

Applied catalysis. A, General, 2021-01, Vol.609, p.117905, Article 117905

2021

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Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

Journal of organic chemistry, 2020-01, Vol.85 (1), p.129-141

2020

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Major Role of Marine Heatwave and Anthropogenic Climate Change on a Giant Hail Event in Spain

Geophysical research letters, 2024-03, Vol.51 (6), p.n/a

2024

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Effect of the treatment with H3PO4 on the catalytic activity of Nb2O5 supported on Zr-doped mesoporous silica catalyst. Case study: Glycerol dehydration

Applied catalysis. B, Environmental, 2018-02, Vol.221, p.158-168

2018

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Relationship between cyberbullying roles, cortisol secretion and psychological stress

Computers in human behavior, 2017-05, Vol.70, p.153-160

2017

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Dehydration of d-xylose to furfural using different supported niobia catalysts

Applied catalysis. B, Environmental, 2014-06, Vol.152-153, p.1-10

2014

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Ni supported on sepiolite catalysts for the hydrogenation of furfural to value-added chemicals: influence of the synthesis method on the catalytic performance

Topics in catalysis, 2019-06, Vol.62 (5-6), p.535-550

2019

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Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

Physical chemistry chemical physics : PCCP, 2017-05, Vol.19 (21), p.13481-13487

2017

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Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence

Physical review materials, 2017-12, Vol.1 (7), Article 075602

2017

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Near‐Infrared Lasing in Four‐Zigzag Edged Nanographenes by 1D versus 2D Electronic π‐Conjugation

Advanced functional materials, 2021-10, Vol.31 (41), p.n/a

2021

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Catalytic transfer hydrogenation of furfural to furfuryl alcohol over calcined MgFe hydrotalcites

Applied clay science, 2019-12, Vol.183, p.105351, Article 105351

2019

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The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (10), p.7112-7124

2018

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Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead

Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods

Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment

Selective production of furfuryl alcohol from furfural by catalytic transfer hydrogenation over commercial aluminas

Negative Singlet–Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Synthesis, Characterization, Uses and Applications of Porous Clays Heterostructures: A Review

Beneficial effects of calcium chloride on glucose dehydration to 5-hydroxymethylfurfural in the presence of alumina as catalyst

Exchange Rules for Diradical π‑Conjugated Hydrocarbons

Theoretical Rationalization of the Singlet–Triplet Gap in OLEDs Materials: Impact of Charge-Transfer Character

Tailoring the selectivity of Cu-based catalysts in the furfural hydrogenation reaction: Influence of the morphology of the silica support

Application to nonlinear optical properties of the RSX‐QIDH double‐hybrid range‐separated functional

DLPNO‐CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes

Evaluation of the ZrO2/Al2O3 system as catalysts in the catalytic transfer hydrogenation of furfural to obtain furfuryl alcohol

Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

Major Role of Marine Heatwave and Anthropogenic Climate Change on a Giant Hail Event in Spain

Effect of the treatment with H3PO4 on the catalytic activity of Nb2O5 supported on Zr-doped mesoporous silica catalyst. Case study: Glycerol dehydration

Relationship between cyberbullying roles, cortisol secretion and psychological stress

Dehydration of d-xylose to furfural using different supported niobia catalysts

Ni supported on sepiolite catalysts for the hydrogenation of furfural to value-added chemicals: influence of the synthesis method on the catalytic performance

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence

Near‐Infrared Lasing in Four‐Zigzag Edged Nanographenes by 1D versus 2D Electronic π‐Conjugation

Catalytic transfer hydrogenation of furfural to furfuryl alcohol over calcined MgFe hydrotalcites

The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

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