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Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

Accounts of chemical research, 2013-11, Vol.46 (11), p.2626-2634

2013

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Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach

Scientific reports, 2024-10, Vol.14 (1), p.24213-15, Article 24213

2024

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Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics

Scientific reports, 2024-09, Vol.14 (1), p.21176-13, Article 21176

2024

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A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System

Organometallics, 2006-07, Vol.25 (15), p.3647-3658

2006

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Proton-Abstraction Mechanism in the Palladium-Catalyzed Intramolecular Arylation: Substituent Effects

Journal of the American Chemical Society, 2007-05, Vol.129 (21), p.6880-6886

2007

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Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study

Scientific reports, 2023-09, Vol.13 (1), p.14630-14630, Article 14630

2023

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Proton Abstraction Mechanism for the Palladium-Catalyzed Intramolecular Arylation

Journal of the American Chemical Society, 2006-02, Vol.128 (4), p.1066-1067

2006

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Computational Characterization of the Role of the Base in the Suzuki−Miyaura Cross-Coupling Reaction

Journal of the American Chemical Society, 2005-06, Vol.127 (25), p.9298-9307

2005

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Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.6876-6885

2021

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Exploring Probenecid Derived 1,3,4-Oxadiazole-Phthalimide Hybrid as α-Amylase Inhibitor: Synthesis, Structural Investigation, and Molecular Modeling

Pharmaceuticals (Basel, Switzerland), 2023-03, Vol.16 (3), p.424

2023

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First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores

Scientific reports, 2022-11, Vol.12 (1), p.20148-15, Article 20148

2022

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Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study

RSC advances, 2024-06, Vol.14 (29), p.2441-2453

2024

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Brønsted Acid Catalyzed Morita-Baylis-Hillman Reaction: A New Mechanistic View for Thioureas Revealed by ESI-MS(/MS) Monitoring and DFT Calculations

Chemistry : a European journal, 2009-11, Vol.15 (45), p.12460-12469

2009

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Use of benzothiophene ring to improve the photovoltaic efficacy of cyanopyridinone-based organic chromophores: a DFT study

RSC advances, 2024-04, Vol.14 (18), p.12841-12852

2024

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Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells

RSC advances, 2022-10, Vol.12 (45), p.291-2921

2022

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Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study

New journal of chemistry, 2022-10, Vol.46 (38), p.18233-18243

2022

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A comprehensive benchmark investigation of quantum chemical methods for carbocations

Physical chemistry chemical physics : PCCP, 2023-01, Vol.25 (3), p.193-1922

2023

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Structural modulation of π-conjugated linkers in D-π-A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties

Royal Society open science, 2021-08, Vol.8 (8), p.210570-210570

2021

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Mechanistic Studies on Gold-Catalyzed Direct Arene C–H Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect

Organometallics, 2017-01, Vol.36 (1), p.172-179

2017

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Intermolecular Noncovalent Hydroxy-Directed Enantioselective Heck Desymmetrization of Cyclopentenol: Computationally Driven Synthesis of Highly Functionalized cis-4-Arylcyclopentenol Scaffolds

Journal of organic chemistry, 2016-03, Vol.81 (5), p.2010-2018

2016

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Electroanalytical profiling of cocaine samples by means of an electropolymerized molecularly imprinted polymer using benzocaine as the template molecule

Analyst (London), 2021-03, Vol.146 (5), p.1747-1759

2021

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Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach

Polycyclic aromatic compounds, 2024-05, Vol.44 (5), p.3456-3475

2024

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Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A2-π2-A1-π1-A2 Configuration: A DFT-Based Exploration

Polymers, 2023-03, Vol.15 (6), p.1508

2023

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N‑Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki–Heck Catalytic Cycles

Organometallics, 2016-09, Vol.35 (18), p.3170-3181

2016

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Mechanism of Alkane C−H Bond Activation by Copper and Silver Homoscorpionate Complexes

Organometallics, 2006-10, Vol.25 (22), p.5292-5300

2006

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Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach

Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics

A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System

Proton-Abstraction Mechanism in the Palladium-Catalyzed Intramolecular Arylation: Substituent Effects

Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study

Proton Abstraction Mechanism for the Palladium-Catalyzed Intramolecular Arylation

Computational Characterization of the Role of the Base in the Suzuki−Miyaura Cross-Coupling Reaction

Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR

Exploring Probenecid Derived 1,3,4-Oxadiazole-Phthalimide Hybrid as α-Amylase Inhibitor: Synthesis, Structural Investigation, and Molecular Modeling

First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores

Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study

Brønsted Acid Catalyzed Morita-Baylis-Hillman Reaction: A New Mechanistic View for Thioureas Revealed by ESI-MS(/MS) Monitoring and DFT Calculations

Use of benzothiophene ring to improve the photovoltaic efficacy of cyanopyridinone-based organic chromophores: a DFT study

Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells

Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study

A comprehensive benchmark investigation of quantum chemical methods for carbocations

Structural modulation of π-conjugated linkers in D-π-A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties

Mechanistic Studies on Gold-Catalyzed Direct Arene C–H Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect

Intermolecular Noncovalent Hydroxy-Directed Enantioselective Heck Desymmetrization of Cyclopentenol: Computationally Driven Synthesis of Highly Functionalized cis-4-Arylcyclopentenol Scaffolds

Electroanalytical profiling of cocaine samples by means of an electropolymerized molecularly imprinted polymer using benzocaine as the template molecule

Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach

Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A2-π2-A1-π1-A2 Configuration: A DFT-Based Exploration

N‑Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki–Heck Catalytic Cycles

Mechanism of Alkane C−H Bond Activation by Copper and Silver Homoscorpionate Complexes

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