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Quinoline based thiosemicarbazones as colorimetric chemosensors for fluoride and cyanide ions and DFT studies.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-08860-3
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Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-01070-3
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2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-99599-w
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Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-99308-7
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Exploring Probenecid Derived 1,3,4-Oxadiazole-Phthalimide Hybrid as α-Amylase Inhibitor: Synthesis, Structural Investigation, and Molecular Modeling.
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- Pharmaceuticals (14248247), 2023, v. 16, n. 3, p. 424, doi. 10.3390/ph16030424
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Room temperature synthesis and Raman spectral evidence of carbon bond ranelate–gold nanoparticles.
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- Journal of Raman Spectroscopy, 2020, v. 51, n. 7, p. 1083, doi. 10.1002/jrs.5872
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On the Amazing Reactivity of the Ranelate Ion: New Applications of an Old Antiosporotic Drug.
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- ChemistrySelect, 2019, v. 4, n. 47, p. 13926, doi. 10.1002/slct.201904149
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First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-24087-8
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Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-21894-x
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Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05930-3
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Understanding the reaction mechanism of the CO<sub>2</sub> and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05293-7
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DFT exploration of mechanistic pathways of an aza-Morita–Baylis–Hillman reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1946-1
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The importance of conformational search: a test case on the catalytic cycle of the Suzuki-Miyaura cross-coupling.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 639, doi. 10.1007/s00214-010-0823-6
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- Article
Schiff base of isoniazid and ketoprofen: synthesis, X-ray crystallographic, spectroscopic, antioxidant, and computational studies.
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- Turkish Journal of Chemistry, 2018, v. 42, n. 3, p. 639, doi. 10.3906/kim-1706-45
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- Article
Enantioselective Synthesis of α,β‐Unsaturated Aryl Lactams by Heck‐Matsuda and Heck‐Mizoroki Arylations of Enelactams.
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- European Journal of Organic Chemistry, 2022, v. 2022, n. 39, p. 1, doi. 10.1002/ejoc.202200377
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Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-74852-0
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- Article
Unveiling peripheral symmetric acceptors coupling with tetrathienylbenzene core to promote electron transfer dynamics in organic photovoltaics.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-71777-6
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- Article
Exploration of the effect of multiple acceptor and π–spacer moieties coupled to indolonaphthyridine core for promising organic photovoltaic properties: a first principles framework.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-70457-9
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- Article
N,N′‐bridged binuclear NHC palladium complexes: A combined experimental catalytic and computational study for the Suzuki reaction.
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- Applied Organometallic Chemistry, 2020, v. 34, n. 10, p. 1, doi. 10.1002/aoc.5870
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Synthesis, characterization, and biological screening of metal complexes of novel sulfonamide derivatives: Experimental and theoretical analysis of sulfonamide crystal.
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- Applied Organometallic Chemistry, 2020, v. 34, n. 7, p. 1, doi. 10.1002/aoc.5623
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Synthesis, XRD, spectral (IR, UV–Vis, NMR) characterization and quantum chemical exploration of benzoimidazole‐based hydrazones: A synergistic experimental‐computational analysis.
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- Applied Organometallic Chemistry, 2019, v. 33, n. 11, p. N.PAG, doi. 10.1002/aoc.5182
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- Article
Enantioselective, Noncovalent, Substrate‐Directable Heck–Matsuda and Oxidative Heck Arylations of Unactivated Five‐Membered Carbocyclic Olefins.
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- Chemistry - A European Journal, 2018, v. 24, n. 45, p. 11738, doi. 10.1002/chem.201801910
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- Article
Mechanism of Side Reactions in Alkane CH Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes-A DFT Study.
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- ChemCatChem, 2011, v. 3, n. 10, p. 1646, doi. 10.1002/cctc.201100082
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- Article
Brønsted Acid Catalyzed Morita-Baylis-Hillman Reaction: A New Mechanistic View for Thioureas Revealed by ESI-MS(/MS) Monitoring and DFT Calculations.
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- Chemistry - A European Journal, 2009, v. 15, n. 45, p. 12460, doi. 10.1002/chem.200900966
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- Article
A Valuable, Inexpensive Cu<sup>I</sup>/N-Heterocyclic Carbene Catalyst for the Selective Diboration of Styrene.
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- Chemistry - A European Journal, 2007, v. 13, n. 9, p. 2614, doi. 10.1002/chem.200601146
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- Article
3-Alkenyltyrosines Accessed by Suzuki-Miyaura Coupling: A Key Intermediate in the Synthesis and Mechanistic Study of Povarov Multicomponent Reactions.
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- Asian Journal of Organic Chemistry, 2017, v. 6, n. 7, p. 913, doi. 10.1002/ajoc.201700154
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- Article
Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A 2 -π 2 -A 1 -π 1 -A 2 Configuration: A DFT-Based Exploration.
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- Polymers (20734360), 2023, v. 15, n. 6, p. 1508, doi. 10.3390/polym15061508
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Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties.
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- ChemistrySelect, 2023, v. 8, n. 28, p. 1, doi. 10.1002/slct.202301209
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- Article
Preparation, QTAIM and Single‐Crystal Exploration of the Pyrimethamine‐Based Co‐Crystal Salts with Substituted Benzoic Acids.
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- ChemistrySelect, 2022, v. 7, n. 17, p. 1, doi. 10.1002/slct.202200349
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- Article
Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells.
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- Journal of Physical Organic Chemistry, 2021, v. 34, n. 1, p. 1, doi. 10.1002/poc.4119
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- Article
Enantioselective Heck Arylation of Acyclic Alkenol Aryl Ethers: Synthetic Applications and DFT Investigation of the Stereoselectivity.
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- Advanced Synthesis & Catalysis, 2020, v. 362, n. 4, p. 884, doi. 10.1002/adsc.201901471
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Synthesis, characterization and exploration of optical non-linearity of secondary ketamine derivatives via DFT study.
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- Optical & Quantum Electronics, 2023, v. 55, n. 13, p. 1, doi. 10.1007/s11082-023-05361-z
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A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties.
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- Optical & Quantum Electronics, 2023, v. 55, n. 3, p. 1, doi. 10.1007/s11082-022-04441-w
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Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties.
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- Optical & Quantum Electronics, 2022, v. 54, n. 7, p. 1, doi. 10.1007/s11082-022-03782-w
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Exploration of second and third order nonlinear optical properties for theoretical framework of organic D–π–D–π–A type compounds.
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- Optical & Quantum Electronics, 2021, v. 53, n. 10, p. 1, doi. 10.1007/s11082-021-03212-3
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- Article
Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02588-x
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Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-019-2528-9
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- Article
Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-41679-0
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- Article
3,4-Methylenedioxypyrovalerone (MDPV) Sensing Based on Electropolymerized Molecularly Imprinted Polymers on Silver Nanoparticles and Carboxylated Multi-Walled Carbon Nanotubes.
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- Nanomaterials (2079-4991), 2021, v. 11, n. 2, p. 353, doi. 10.3390/nano11020353
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Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour.
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- Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2024, v. 49, n. 1, p. 339, doi. 10.1007/s13369-023-08136-6
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- Article
Theoretical study on selectivity trends in ( N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models.
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- Journal of Computational Chemistry, 2017, v. 38, n. 28, p. 2371, doi. 10.1002/jcc.24867
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Prediction of <sup>15</sup>N NMR chemical shifts for nitrogenated aromatic compounds.
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- ARKIVOC: Online Journal of Organic Chemistry, 2020, v. 2020, p. 113, doi. 10.24820/ark.5550190.p011.135
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