Works by Mary, Sheena
Results: 72
Concentration and pH dependent SERS spectra of sulfanilic acid sodium salt on colloidal silver particles.
- Published in:
- Journal of Raman Spectroscopy, 2010, v. 41, n. 9, p. 944, doi. 10.1002/jrs.2524
- By:
- Publication type:
- Article
Vibrational spectroscopic studies and computational study of methyl(2-methyl-4,6-dinitrophenylsulfanyl)ethanoate.
- Published in:
- Journal of Raman Spectroscopy, 2010, v. 41, n. 7, p. 829, doi. 10.1002/jrs.2509
- By:
- Publication type:
- Article
Structural and Photophysical Studies of Triphenylamine-Based Organic Dyes for Applications in DSSCs: Experimental and DFT Analysis.
- Published in:
- Polycyclic Aromatic Compounds, 2024, v. 44, n. 8, p. 5314, doi. 10.1080/10406638.2023.2264450
- By:
- Publication type:
- Article
Insights into the Adsorption Nature of a Bioactive Anticancer Derivative of Benzenesulfonate on Silver Colloids at Various Concentrations: Experimental and DFT Investigations.
- Published in:
- Polycyclic Aromatic Compounds, 2024, v. 44, n. 5, p. 3009, doi. 10.1080/10406638.2023.2228449
- By:
- Publication type:
- Article
DFT Studies and Acetylcholinesterase Inhibition Capacity Analysis of an Adamantane-Isothiourea Derivative via Docking and MD Calculations.
- Published in:
- Polycyclic Aromatic Compounds, 2024, v. 44, n. 3, p. 1880, doi. 10.1080/10406638.2023.2209254
- By:
- Publication type:
- Article
Synthesis, spectral characterizations, molecular geometries and electronic properties of phenothiazine based organic dyes for dye-sensitized solar cells.
- Published in:
- Zeitschrift für Physikalische Chemie, 2021, v. 235, n. 10, p. 1355, doi. 10.1515/zpch-2020-1732
- By:
- Publication type:
- Article
Programmatic factors associated with the limited impact of community-directed treatment with Ivermectin to control Onchocerciasis in three drainage basins of South West Cameroon.
- Published in:
- PLoS Neglected Tropical Diseases, 2017, v. 11, n. 11, p. 1, doi. 10.1371/journal.pntd.0005966
- By:
- Publication type:
- Article
FT-IR, FT-Raman and SERS Spectra of L-Proline.
- Published in:
- Journal of the Iranian Chemical Society, 2009, v. 6, n. 1, p. 138, doi. 10.1007/BF03246512
- By:
- Publication type:
- Article
Spectroscopic investigations and computational study of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate.
- Published in:
- Journal of Raman Spectroscopy, 2010, v. 41, n. 6, p. 707, doi. 10.1002/jrs.2492
- By:
- Publication type:
- Article
FT-IR, FT-Raman, and computational calculations of 4-chloro-2-(3-chlorophenyl carbamoyl)phenyl acetate.
- Published in:
- Journal of Raman Spectroscopy, 2009, v. 40, n. 12, p. 2176, doi. 10.1002/jrs.2393
- By:
- Publication type:
- Article
Development of sulfamethoxazole-succinimide cocrystal by mechanochemical cocrystallization – An insight into spectroscopic, electronic, chemical conformation and physicochemical properties.
- Published in:
- Chemical Engineering Research & Design: Transactions of the Institution of Chemical Engineers Part A, 2022, v. 185, p. 446, doi. 10.1016/j.cherd.2022.07.012
- By:
- Publication type:
- Article
Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative.
- Published in:
- ChemistrySelect, 2023, v. 8, n. 13, p. 1, doi. 10.1002/slct.202204485
- By:
- Publication type:
- Article
Anti‐Cancerous Brucine and Colchicine: Experimental and Theoretical Characterization.
- Published in:
- ChemistrySelect, 2019, v. 4, n. 39, p. 11441, doi. 10.1002/slct.201902698
- By:
- Publication type:
- Article
Acute anterior necrotizing scleritis: A case report.
- Published in:
- 2016
- By:
- Publication type:
- Case Study
Vibrational Spectroscopic Study of (E)-4-(Benzylideneamino)-N-Carbamimidoyl Benzenesulfonamide.
- Published in:
- ISRN Analytical Chemistry, 2012, v. 2012, p. 1, doi. 10.5402/2012/397026
- By:
- Publication type:
- Article
DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinson's disease.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05756-5
- By:
- Publication type:
- Article
TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05679-1
- By:
- Publication type:
- Article
Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions.
- Published in:
- 2023
- By:
- Publication type:
- Correction Notice
Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05623-3
- By:
- Publication type:
- Article
Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg<sub>12</sub>O<sub>12</sub> nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05332-3
- By:
- Publication type:
- Article
Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 7, p. 1, doi. 10.1007/s00894-022-05179-8
- By:
- Publication type:
- Article
DFT analysis of valproic acid adsorption onto Al<sub>12</sub>/B<sub>12</sub>-N<sub>12</sub>/P<sub>12</sub> nanocages with solvent effects.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05088-w
- By:
- Publication type:
- Article
Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran.
- Published in:
- Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05026-w
- By:
- Publication type:
- Article
Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04835-9
- By:
- Publication type:
- Article
Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04800-6
- By:
- Publication type:
- Article
Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04742-z
- By:
- Publication type:
- Article
DFT and molecular docking studies of self-assembly of sulfone analogues and graphene.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04546-7
- By:
- Publication type:
- Article
Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04528-9
- By:
- Publication type:
- Article
Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene.
- Published in:
- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04485-3
- By:
- Publication type:
- Article
Antiproliferative Effects of Olanzapine against MCF-7 Cells and Its Molecular Interactions with Survivin.
- Published in:
- International Journal of Nutrition, Pharmacology, Neurological Diseases, 2022, v. 12, n. 2, p. 72, doi. 10.4103/ijnpnd.IJNPND_82_21
- By:
- Publication type:
- Article
PrEP in Europe - expectations, opportunities and barriers.
- Published in:
- Journal of the International AIDS Society, 2016, v. 19, p. n/a, doi. 10.7448/IAS.19.7.21103
- By:
- Publication type:
- Article
PrEP in Europe -- expectations, opportunities and barriers.
- Published in:
- Journal of the International AIDS Society, 2016, v. 19, p. 44, doi. 10.7448/IAS.19.7.21103
- By:
- Publication type:
- Article
Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents.
- Published in:
- Polycyclic Aromatic Compounds, 2024, v. 44, n. 1, p. 238, doi. 10.1080/10406638.2023.2172052
- By:
- Publication type:
- Article
Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical Investigation.
- Published in:
- Polycyclic Aromatic Compounds, 2023, v. 43, n. 8, p. 6804, doi. 10.1080/10406638.2022.2126504
- By:
- Publication type:
- Article
Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different Solvents.
- Published in:
- Polycyclic Aromatic Compounds, 2023, v. 43, n. 5, p. 4203, doi. 10.1080/10406638.2022.2086274
- By:
- Publication type:
- Article
Electronic Structure, Solvation Effects and Wave Function Based Properties of a New Triazole Based Symmetric Chromene Derivative of Apigenin.
- Published in:
- Polycyclic Aromatic Compounds, 2023, v. 43, n. 3, p. 2810, doi. 10.1080/10406638.2022.2055583
- By:
- Publication type:
- Article
Quantum Mechanical Investigation into the Adsorption Pattern of Clomipramine and Methotrimeprazine HCl with Graphene and Fullerene.
- Published in:
- Polycyclic Aromatic Compounds, 2023, v. 43, n. 3, p. 2219, doi. 10.1080/10406638.2022.2041678
- By:
- Publication type:
- Article
Spectroscopic, Solvation Effects and MD Simulation of an Adamantane-Carbohydrazide Derivative, a Potential Antiviral Agent.
- Published in:
- Polycyclic Aromatic Compounds, 2023, v. 43, n. 3, p. 2056, doi. 10.1080/10406638.2022.2039233
- By:
- Publication type:
- Article
Conformational, Reactivity Analysis, Wavefunction-Based Properties, Molecular Docking and Simulations of a Benzamide Derivative with Potential Antitumor Activity-DFT and MD Simulations.
- Published in:
- Polycyclic Aromatic Compounds, 2023, v. 43, n. 3, p. 2015, doi. 10.1080/10406638.2022.2039229
- By:
- Publication type:
- Article
Computational Studies, GERS, Photovoltaic Modelling and Molecular Docking Studies of Diethylstilbestrol and Its Methyl Ether.
- Published in:
- Polycyclic Aromatic Compounds, 2023, v. 43, n. 2, p. 1871, doi. 10.1080/10406638.2022.2038219
- By:
- Publication type:
- Article
DFT Conformational, Wavefunction Based Reactivity Analysis, Docking and MD Simulations of a Carboxamide Derivative with Potential Anticancer Activity.
- Published in:
- Polycyclic Aromatic Compounds, 2023, v. 43, n. 2, p. 1590, doi. 10.1080/10406638.2022.2032765
- By:
- Publication type:
- Article
Theoretical Insights into the Solvation, Electronic, Chemical Properties and Molecular Docking of Some Thiazole Derivatives.
- Published in:
- Polycyclic Aromatic Compounds, 2023, v. 43, n. 2, p. 1546, doi. 10.1080/10406638.2022.2030767
- By:
- Publication type:
- Article
Computational Evaluation of Molecular Structures and Spectroscopic Properties of Tryptamine Derivatives on Its Binding With Novel Corona Virus Proteins.
- Published in:
- Polycyclic Aromatic Compounds, 2022, v. 42, n. 10, p. 7661, doi. 10.1080/10406638.2021.2006248
- By:
- Publication type:
- Article
Detailed Study of Three Halogenated Benzylpyrazole Acetamide Compounds with Potential Anticancer Properties.
- Published in:
- Polycyclic Aromatic Compounds, 2022, v. 42, n. 9, p. 6705, doi. 10.1080/10406638.2021.1988997
- By:
- Publication type:
- Article
Adsorption of Phenothiazine Derivatives on Graphene – DFT, Docking and MD Simulation.
- Published in:
- Polycyclic Aromatic Compounds, 2022, v. 42, n. 8, p. 5626, doi. 10.1080/10406638.2021.1946570
- By:
- Publication type:
- Article
Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities.
- Published in:
- Polycyclic Aromatic Compounds, 2022, v. 42, n. 8, p. 5160, doi. 10.1080/10406638.2021.1924803
- By:
- Publication type:
- Article
DFT Analysis and Molecular Docking Studies of the Cocrystals of Sulfathiazole-Theophylline and Sulfathiazole-Sulfanilamide.
- Published in:
- Polycyclic Aromatic Compounds, 2022, v. 42, n. 6, p. 3809, doi. 10.1080/10406638.2021.1873809
- By:
- Publication type:
- Article
Detailed Quantum Mechanical Studies on Three Bioactive Benzimidazole Derivatives and Their Raman Enhancement on Adsorption over Graphene Sheets.
- Published in:
- Polycyclic Aromatic Compounds, 2022, v. 42, n. 5, p. 2581, doi. 10.1080/10406638.2020.1852267
- By:
- Publication type:
- Article
Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes.
- Published in:
- Polycyclic Aromatic Compounds, 2022, v. 42, n. 5, p. 2076, doi. 10.1080/10406638.2020.1827270
- By:
- Publication type:
- Article
Detailed Electronic Structure, Physico-Chemical Properties, Excited State Properties, Virtual Bioactivity Screening and SERS Analysis of Three Guanine Based Antiviral Drugs Valacyclovir HCl Hydrate, Acyclovir and Ganciclovir.
- Published in:
- Polycyclic Aromatic Compounds, 2022, v. 42, n. 4, p. 1260, doi. 10.1080/10406638.2020.1773876
- By:
- Publication type:
- Article