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The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO–LUMO analysis of monomeric and dimeric structures of 4-chloro-3,5-dinitrobenzoic acid
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Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1016/j.saa.2012.12.009openalex-snapshot
Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.saa.2013.01.034openalex-snapshot
Vibrational (FT-IR and FT-Raman) spectra and quantum chemical studies on the molecular orbital calculations, chemical reactivity and thermodynamic parameters of 2-chloro-5-(trifluoromethyl) aniline
inferred← citeshttps://doi.org/10.1016/j.saa.2013.02.035openalex-snapshot
Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.saa.2013.06.120openalex-snapshot
Vibrational (FT-IR and FT-Raman) spectra, NBO, HOMO–LUMO, Molecular electrostatic potential surface and computational analysis of 4-(trifluoromethyl)benzylbromide
inferred← citeshttps://doi.org/10.1016/j.saa.2013.09.093openalex-snapshot
Identification of structural and spectral features of synthesized cyano-stilbene dye derivatives: A comparative experimental and DFT study
inferred← citeshttps://doi.org/10.1016/j.saa.2013.09.125openalex-snapshot
Quantum-chemical (DFT, MP2) and spectroscopic studies (FT-IR and UV) of monomeric and dimeric structures of 2(3H)-Benzothiazolone
inferred← citeshttps://doi.org/10.1016/j.saa.2013.11.106openalex-snapshot
A comparative study of selected disperse azo dye derivatives based on spectroscopic (FT-IR, NMR and UV–Vis) and nonlinear optical behaviors
inferred← citeshttps://doi.org/10.1016/j.saa.2013.12.015openalex-snapshot
FT-IR, FT-Raman, NMR, UV and quantum chemical studies on monomeric and dimeric conformations of 3,5-dimethyl-4-methoxybenzoic acid
inferred← citeshttps://doi.org/10.1016/j.saa.2014.03.128openalex-snapshot
Quantum chemical vibrational study, molecular property, FTIR, FT-Raman spectra, NBO, HOMO–LUMO energies and thermodynamic properties of 1-methyl-2-phenyl benzimidazole
inferred← citeshttps://doi.org/10.1016/j.saa.2014.06.130openalex-snapshot
Molecular structure investigation of neutral, dimer and anion forms of 3,4-pyridinedicarboxylic acid: A combined experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.saa.2014.06.149openalex-snapshot
Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline
inferred← citeshttps://doi.org/10.1016/j.saa.2014.07.027openalex-snapshot
Theoretical study on molecular structure and vibrational analysis included FT-IR, FT-Raman and UV techniques of 2,4,5-trimethylbenzoic acid (monomer and dimer structures)
inferred← citeshttps://doi.org/10.1016/j.saa.2014.08.090openalex-snapshot
An experimental and density functional study on conformational and spectroscopic analysis of 5-methoxyindole-2-carboxylic acid
inferred← citeshttps://doi.org/10.1016/j.saa.2014.08.141openalex-snapshot
DFT calculations and experimental FT-IR, FT-Raman, NMR, UV–Vis spectral studies of 3-fluorophenylboronic acid
inferred← citeshttps://doi.org/10.1016/j.saa.2015.01.132openalex-snapshot
Synthesis and investigation of the properties of novel azocalix[4]arenes
inferred← citeshttps://doi.org/10.1016/j.saa.2015.04.097openalex-snapshot
Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO–LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3
inferred← citeshttps://doi.org/10.1016/j.saa.2015.09.007openalex-snapshot
The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory
inferred← citeshttps://doi.org/10.1016/j.saa.2016.03.050openalex-snapshot
Conformational, electronic, and spectroscopic characterization of isophthalic acid (monomer and dimer structures) experimentally and by DFT
inferred← citeshttps://doi.org/10.1016/j.saa.2022.121530openalex-snapshot
Spectroscopic, electronic structure, molecular docking, and molecular dynamics simulation study of 7-Trifluoromethyl-1H-indole-2-carboxylic acid as an aromatase inhibitor
inferred← citeshttps://doi.org/10.1016/j.sajb.2024.04.031openalex-snapshot
Integrated computational modeling and in-silico validation of flavonoids-Alliuocide G and Alliuocide A as therapeutic agents for their multi-target potential: Combination of molecular docking, MM-GBSA, ADMET and DFT analysis
inferred← citeshttps://doi.org/10.1016/j.vibspec.2018.01.003openalex-snapshot
Vibrational (FT-IR and FT-Raman), electronic (UV–vis) and quantum chemical investigations on pyrogallol: A study on benzenetriol dimers
inferred← citeshttps://doi.org/10.1021/acs.cgd.1c01143openalex-snapshot
The First Cocrystallization of Milrinone with Nutraceuticals: The Adjusting Effects of Hydrophilicity/Hydrophobicity in Cavities on the In Vitro/In Vivo Properties of the Cocrystals
inferred← citeshttps://doi.org/10.1021/acs.cgd.6c00724openalex-snapshot
Penciclovir-Fumaric Acid (2:1) Cocrystal: Crystal Structure, Hirshfeld Surface Analysis, and Release Behavior
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.4c00733openalex-snapshot
Drug–Drug Cocrystal Alloy and Nanoformulation of Cytarabine: Optimized Biopharmaceutical Property and Synergistic Antitumor Efficacy
inferred← citeshttps://doi.org/10.1021/acsomega.3c06544openalex-snapshot
Combined Experimental and Theoretical Insights: Spectroscopic and Molecular Investigation of Polyphenols from Fagonia indica via DFT, UV–vis, and FT-IR Approaches
inferred← citeshttps://doi.org/10.1039/d0ce01297aopenalex-snapshot
The supramolecular self-assembly of 5-fluorouracil and caffeic acid through cocrystallization strategy opens up a new way for the development of synergistic antitumor pharmaceutical cocrystal
inferred← citeshttps://doi.org/10.1039/d1an00171jopenalex-snapshot
Supramolecular self-assembly and perfected in vitro / vivo property of 5-fluorouracil and ferulic acid on the strength of double optimized strategy: the first 5-fluorouracial-phenolic acid nutraceutical cocrystal with synergistic antitumor efficacy
inferred← citeshttps://doi.org/10.1039/d1ce00382hopenalex-snapshot
Molecular adduct of amantadine ferulate presents a pathway for slowing in vitro / vivo releases and raising synergistic antiviral effects via dual optimization salification strategy
inferred← citeshttps://doi.org/10.1039/d3ce00082fopenalex-snapshot
Supramolecular self-assembly with p -coumaric acid offers the first cocrystal for perfecting the physicochemical peculiarity and enhancing the antifungal effect of drug bifonazole
inferred← citeshttps://doi.org/10.1039/d3ra00234aopenalex-snapshot
Efficient photo-Fenton catalysis using magnetic iron nanoparticles decorated boron nitride quantum dots: theoretical and experimental investigations
inferred← citeshttps://doi.org/10.1063/5.0141624openalex-snapshot
Spectroscopic, DFT and Z-scan assisted study of an azo compound N-(2,6-dimethylphenyl)-4-(4-chlorophenyl) thiazol-2-amine
inferred← citeshttps://doi.org/10.1080/03639045.2025.2581141openalex-snapshot
Design and self-assembly of nanomicelles loading 5-fluorouracil-ferulic acid cocrystal with synergistic antitumor activity: toward efficient encapsulation and sustained-release effect
inferred← citeshttps://doi.org/10.1080/07391102.2023.2245493openalex-snapshot
Shedding light into the biological activity of aminopterin, via molecular structural, docking, and molecular dynamics analyses
inferred← citeshttps://doi.org/10.1080/10406638.2020.1768567openalex-snapshot
Combined Experimental and Computational Approach for the Vibrational Characteristics and Theoretical Evaluation of Binding Activities and ADME Descriptors of 2,6-Di-tert-butyl-p-cresol
inferred← citeshttps://doi.org/10.1080/10406638.2023.2219362openalex-snapshot
Synthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3 H -1,2,4-Triazole-3-Thione, a Potential Anti-proliferative Agent
inferred← citeshttps://doi.org/10.1080/10406638.2023.2240936openalex-snapshot
Synthesis, Structural, Spectroscopic, Topological, NLO and Docking Analysis on 4-Ethoxy-3-Methoxy Benzaldehyde: experimental and Theoretical Approach
inferred← citeshttps://doi.org/10.1088/1742-6596/1083/1/012046openalex-snapshot
Molecular Structure Investigation On Organic Chalcone Derivative of (E)-3-(4-Bromothiophen-2-1-(3-nitrophenyl)prop-2-en-1-one: A Combined Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1093/bib/bbaa382openalex-snapshot
Exploration of natural compounds with anti-SARS-CoV-2 activityviainhibition of SARS-CoV-2 Mpro
inferred← citeshttps://doi.org/10.1134/s0022476619080079openalex-snapshot
Spectroscopic (FT-IR, NMR) and Computational Investigation of 2-(2-Aminoethyl)-1,2,3,4,9-Tetrahydrocarbazole: NBO, NLO, FMO, MEP Analysis
inferred← citeshttps://doi.org/10.1134/s1070363226601535openalex-snapshot
Synthesis, Crystal Structure, DFT, MEP, FMOs, Hirshfeld Analysis and Antitumor Activity Assay of 4-[(4-Fluorophenyl)amino]-6-pentylpyrido[4,3-d]pyrimidin-5(6H)-one
inferred← citeshttps://doi.org/10.1155/2022/2336175openalex-snapshot
3,5-Dinitrobenzoate and 3,5-Dinitrobenzamide Derivatives: Mechanistic, Antifungal, and In Silico Studies
inferred← citeshttps://doi.org/10.14233/ajchem.2020.22385openalex-snapshot
Design, Synthesis, Spectral and Theoretical Studies of Some Picrates
inferred← citeshttps://doi.org/10.2139/ssrn.6585614openalex-snapshot
Quantum Chemical Insights into Molecular Design and NLO Response of 5-Methyl-7-Methoxyisoflavone: A DFT Approach For Photonic Materials Applications
inferred← citeshttps://doi.org/10.2217/nnm-2022-0208openalex-snapshot
5-Fluorouracil-Caffeic Acid Cocrystal Delivery Agent with Long-Term and Synergistic High-Performance Antitumor Effects
inferred← citeshttps://doi.org/10.4314/jfas.v13i1.15openalex-snapshot
Experimental and quantum chemical studies on molecular structure, spectroscopic analysis, NLO analysis and HOMO-LUMO of substituted N-ferrocenylmethyl-N-phenylamides
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