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Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems

Chemistry : a European journal, 2024-04, Vol.30 (20), p.e202304206-n/a

2024

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Computational Studies on the Tropylium‐Catalyzed Carboxylic Acid O−H Insertion with Diazoesters: The Role of Homoaromaticity

European journal of organic chemistry, 2024-01, Vol.27 (2)

2024

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Oxygenolysis of a series of copper(II)-flavonolate adducts varying the electronic factors on supporting ligands as a mimic of quercetin 2,4-dioxygenase-like activity

Dalton transactions : an international journal of inorganic chemistry, 2022-03, Vol.51 (11), p.4338-4353

2022

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Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search

Chemistry : a European journal, 2018-04, Vol.24 (19), p.4885-4894

2018

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CSinGe4−n2+ (n = 1–3): prospective systems containing planar tetracoordinate carbon (ptC)

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (27), p.16701-16711

2022

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Structure of small yttrium monoxide clusters, chemical bonding, and photoionization: threshold photoionization and density functional theory investigations

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (29), p.20123-20133

2024

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Nanoclusters and nanoalloys of group 13 elements (B, Al, and Ga): benchmarking of methods and analysis of their structures and energies

Physical chemistry chemical physics : PCCP, 2023-07, Vol.25 (29), p.19986-2

2023

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Planar pentacoordinate carbon in [XC 7 H 2 ] 2+ (X = Be and Mg) and its derivatives

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (45), p.27606-27611

2022

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Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study

Journal of computational chemistry, 2021-10, Vol.42 (27), p.1944-1958

2021

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Why an integrated approach between search algorithms and chemical intuition is necessary?

Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (19), p.1168-11686

2022

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Molecular Engineering of Triphenylamine Based Aggregation Enhanced Emissive Fluorophore: Structure-Dependent Mechanochromism and Self-Reversible Fluorescence Switching

Crystal growth & design, 2017-01, Vol.17 (1), p.146-155

2017

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Switching photorelease to singlet oxygen generation by oxygen functionalization of phenothiazine photocages

Chemical communications (Cambridge, England), 2022-02, Vol.58 (16), p.2754-2757

2022

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A Global Optimizer for Nanoclusters

Frontiers in chemistry, 2019-09, Vol.7, p.644-644

2019

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Synthesis and Physicochemical Properties of Ruthenium(II) Complexes Having Pentadentate Scaffolds: Water Oxidation Activity and Deactivation Pathway

European journal of inorganic chemistry, 2019-01, Vol.2019 (2), p.164-177

2019

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Interrogating bioinspired ESIPT/PCET-based Ir()-complexes as organelle-targeted phototherapeutics: a redox-catalysis under hypoxia to evoke synergistic ferroptosis/apoptosis

Chemical science (Cambridge), 2023-09, Vol.14 (36), p.9872-9884

2023

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Enzyme-free colorimetric assay of serum uric acid

Chemical communications (Cambridge, England), 2011-11, Vol.47 (41), p.11498-11500

2011

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Structure–Selectivity Relationship in Ruthenium-Catalyzed Regio- and Stereoselective Addition of Alkynes to Pyrazoles: An Experimental and Theoretical Investigation

Journal of organic chemistry, 2014-11, Vol.79 (21), p.9979-9991

2014

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Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-11, Vol.126 (46), p.8562-8576

2022

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Synthesis of Angularly Fused Aromatic Compounds from Alkenyl Enediynes by a Tandem Radical Cyclization Process

Angewandte Chemie (International ed.), 2011-08, Vol.50 (36), p.8316-8319

International ed. in English, 2011

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Structure and Bonding Patterns in C5H4 Isomers: Pyramidane, Planar Tetracoordinate Carbon, and Spiro Molecules

Atoms, 2023-06, Vol.11 (6), p.96

2023

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CAl4Mg0/−: Global Minima with a Planar Tetracoordinate Carbon Atom

Atoms, 2021-06, Vol.9 (2), p.24

2021

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Energetic and Spectroscopic Properties of the Low-Lying Isomers of C5H: A High-Level Ab Initio Study

Atoms, 2023-09, Vol.11 (9), p.115

2023

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Unique bonding pattern and resulting bond stretch isomerism in Be32

International journal of quantum chemistry, 2015-04, Vol.115 (7), p.426-433

2015

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Development of 1-Hydroxy-2(1H)-quinolone-Based Photoacid Generators and Photoresponsive Polymer Surfaces

Chemistry : a European journal, 2012-09, Vol.18 (38), p.11968-11975

2012

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BAl4Mg−/0/+: Global Minima with a Planar Tetracoordinate or Hypercoordinate Boron Atom

Atoms, 2021-12, Vol.9 (4), p.89

2021

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Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems

Computational Studies on the Tropylium‐Catalyzed Carboxylic Acid O−H Insertion with Diazoesters: The Role of Homoaromaticity

Oxygenolysis of a series of copper(II)-flavonolate adducts varying the electronic factors on supporting ligands as a mimic of quercetin 2,4-dioxygenase-like activity

Prebiotic Chemistry of HCN Tetramerization by Automated Reaction Search

CSinGe4−n2+ (n = 1–3): prospective systems containing planar tetracoordinate carbon (ptC)

Structure of small yttrium monoxide clusters, chemical bonding, and photoionization: threshold photoionization and density functional theory investigations

Nanoclusters and nanoalloys of group 13 elements (B, Al, and Ga): benchmarking of methods and analysis of their structures and energies

Planar pentacoordinate carbon in [XC 7 H 2 ] 2+ (X = Be and Mg) and its derivatives

Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study

Why an integrated approach between search algorithms and chemical intuition is necessary?

Molecular Engineering of Triphenylamine Based Aggregation Enhanced Emissive Fluorophore: Structure-Dependent Mechanochromism and Self-Reversible Fluorescence Switching

Switching photorelease to singlet oxygen generation by oxygen functionalization of phenothiazine photocages

A Global Optimizer for Nanoclusters

Synthesis and Physicochemical Properties of Ruthenium(II) Complexes Having Pentadentate Scaffolds: Water Oxidation Activity and Deactivation Pathway

Interrogating bioinspired ESIPT/PCET-based Ir()-complexes as organelle-targeted phototherapeutics: a redox-catalysis under hypoxia to evoke synergistic ferroptosis/apoptosis

Enzyme-free colorimetric assay of serum uric acid

Structure–Selectivity Relationship in Ruthenium-Catalyzed Regio- and Stereoselective Addition of Alkynes to Pyrazoles: An Experimental and Theoretical Investigation

Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study

Synthesis of Angularly Fused Aromatic Compounds from Alkenyl Enediynes by a Tandem Radical Cyclization Process

Structure and Bonding Patterns in C5H4 Isomers: Pyramidane, Planar Tetracoordinate Carbon, and Spiro Molecules

CAl4Mg0/−: Global Minima with a Planar Tetracoordinate Carbon Atom

Energetic and Spectroscopic Properties of the Low-Lying Isomers of C5H: A High-Level Ab Initio Study

Unique bonding pattern and resulting bond stretch isomerism in Be32

Development of 1-Hydroxy-2(1H)-quinolone-Based Photoacid Generators and Photoresponsive Polymer Surfaces

BAl4Mg−/0/+: Global Minima with a Planar Tetracoordinate or Hypercoordinate Boron Atom

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