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A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory: Wavenumber-Linear Scaling Method

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inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128443openalex-snapshot

Vibrational spectroscopic, NBO, AIM, and multiwfn study of tectorigenin: A DFT approach

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128464openalex-snapshot

Evaluation of conformational and spectral behavior and prediction of biological activity and chemical reactivity descriptors of Levosimendan

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128503openalex-snapshot

Experimental and computational approach on p-toluenesulfonamide and its derivatives

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128948openalex-snapshot

Vibrational spectral, density functional theory and molecular docking analysis on 4-nitrobenzohydrazide

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129144openalex-snapshot

Spectroscopic characterization and structural insights of 4-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl] phenyl 4-methylbenzene-1-sulfonate using vibrational, electronic spectra and quantum chemical calculations

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129146openalex-snapshot

Spectroscopic, quantum chemical, hydrogen bonding, reduced density gradient analysis and anti-inflammatory activity study on piper amide alkaloid piperine and wisanine

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129532openalex-snapshot

New evidence on non-covalent interactions in crystalline halo-substituted boron difluoride acetylacetonates from vibrational spectra, model calculations and visualization program tools

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129566openalex-snapshot

Spectroscopic investigation, Hirshfeld surface analysis and molecular docking studies on mebendazole and its derivatives

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129655openalex-snapshot

Synthesis, characterization and crystal structure of bis-(methylsulfonylmethyl) sulfone, a symmetric acyclic trisulfone

inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130381openalex-snapshot

Molecular structure, spectroscopic, Fukui function, RDG, anti-microbial and molecular docking analysis of higher concentration star anise content compound methyl 4-methoxybenzoate-DFT study

inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130594openalex-snapshot

Spectroscopic (FT-IR, Raman) analysis and computational study on conformational geometry, AIM and biological activity of cephalexin from DFT and molecular docking approach

inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130973openalex-snapshot

Structural properties of a novel heterocyclic chalcones derivative, (E)-3-(5-methyl furan-2-yl)-1-phenyl prop‑2-en-1-one: A spectroscopic and DFT perception

inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131540openalex-snapshot

Spectroscopic and quantum chemical study on a non-linear optical material 4-[(1E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-en-1-yl] phenyl4-methylbenzene-1-sulfonate

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132637openalex-snapshot

Experimental Raman, FTIR and UV-vis spectra, DFT studies of molecular structures and barrier heights, thermodynamic functions and bioactivity of kaempferol

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133000openalex-snapshot

Structural, spectroscopic and biological study of trifluoroethyl methansulfonate (methylsulfonyl), TFMSMS

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133807openalex-snapshot

Spectroscopic investigation and density functional theory prediction of first and second order hyperpolarizabilities of 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)‑prop-2-en-1-one

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134140openalex-snapshot

Structural insights, spectral, flourescence, Z-scan, C-H…O/N-H…O hydrogen bonding and AIM, RDG, ELF, LOL, FUKUI analysis, NLO activity of N-2(Methoxy phenyl) acetamide

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137591openalex-snapshot

Modeling the structural and reactivity properties of capsaicin [(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide] wavefunction-dependent properties, pharmacokinetics, in-silico analysis, and molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139471openalex-snapshot

Unveiling spectroscopic behaviour and molecular features (DFT studies) of Exemestane-maleic acid cocrystal as model multicomponent system

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.141051openalex-snapshot

Raman spectra DFT simulation of M.Tuberculosis cell wall components

inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142256openalex-snapshot

Exploring the unseen higher-order optical nonlinearities in natural chalcones for optoelectronic device applications

inferred← citeshttps://doi.org/10.1016/j.optmat.2015.04.012openalex-snapshot

Vibrational study, molecular properties and first-order molecular hyperpolarizability of Methyl 2-amino 5-bromobenzoate using DFT method

inferred← citeshttps://doi.org/10.1016/j.poly.2006.05.025openalex-snapshot

Theoretical, structural, and spectroscopic studies of a series of NiII(TRISOXH3)X2 complexes

inferred← citeshttps://doi.org/10.1016/j.poly.2018.09.016openalex-snapshot

Structural, density functional computational studies and antibacterial screening on N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (II) complex

inferred← citeshttps://doi.org/10.1016/j.saa.2004.02.015openalex-snapshot

Relationship between force constants and bond lengths for CX (X = C, Si, Ge, N, P, As, O, S, Se, F, Cl and Br) single and multiple bonds: formulation of Badger’s rule for universal use

inferred← citeshttps://doi.org/10.1016/j.saa.2006.01.006openalex-snapshot

Anharmonic analysis of the vibrational spectra of some cyanides and related molecules of astrophysical importance

inferred← citeshttps://doi.org/10.1016/j.saa.2006.11.021openalex-snapshot

X-ray crystallographic, spectroscopic and quantum chemical studies on ethyl 2-cyano-3-N,N-dimethyl amino acrylate

inferred← citeshttps://doi.org/10.1016/j.saa.2009.10.020openalex-snapshot

Structural and spectroscopic studies on 2-pyranones

inferred← citeshttps://doi.org/10.1016/j.saa.2010.06.026openalex-snapshot

Structural and vibrational analysis of thymoquinone

inferred← citeshttps://doi.org/10.1016/j.saa.2010.12.057openalex-snapshot

Structure and vibrational spectra of some 8-oxa[5]helicenes

inferred← citeshttps://doi.org/10.1016/j.saa.2011.07.047openalex-snapshot

Molecular structure, vibrational spectra and HOMO, LUMO analysis of yohimbine hydrochloride by density functional theory and ab initio Hartree–Fock calculations

inferred← citeshttps://doi.org/10.1016/j.saa.2011.11.016openalex-snapshot

Application of the multi-parameter SQM harmonic force field, and ESFF harmonic frequencies scaling procedures to the determination of the vibrational spectra of silicon- and sulfur(II)-containing compounds

inferred← citeshttps://doi.org/10.1016/j.saa.2011.12.030openalex-snapshot

Conformational and vibrational studies of isomeric hydrogen cyanide tetramers by quantum chemical methods

inferred← citeshttps://doi.org/10.1016/j.saa.2012.08.013openalex-snapshot

Quantum chemical and experimental studies on polymorphism of antiviral drug Lamivudine

inferred← citeshttps://doi.org/10.1016/j.saa.2012.09.034openalex-snapshot

Density functional theory study on the molecular structure and vibration spectra of fenbufen

inferred← citeshttps://doi.org/10.1016/j.saa.2012.10.029openalex-snapshot

Theoretical structure and vibrational spectra of ciprofloxacin: Density functional theory study

inferred← citeshttps://doi.org/10.1016/j.saa.2012.10.066openalex-snapshot

Study of polymorphism in imatinib mesylate: A quantum chemical approach using electronic and vibrational spectra

inferred← citeshttps://doi.org/10.1016/j.saa.2012.11.093openalex-snapshot

FT-Raman, FT-IR, UV spectroscopic, NBO and DFT quantum chemical study on the molecular structure, vibrational and electronic transitions of clopidogrel hydrogen sulfate form 1: A comparison to form 2

inferred← citeshttps://doi.org/10.1016/j.saa.2013.01.054openalex-snapshot

A palladium(II) complex containing both carbonyl and imine oxime ligands: Crystal structure, experimental and theoretical UV–vis, IR and NMR studies

inferred← citeshttps://doi.org/10.1016/j.saa.2013.05.018openalex-snapshot

Study of molecular structure, vibrational, electronic and NMR spectra of oncocalyxone A using DFT and quantum chemical calculations

inferred← citeshttps://doi.org/10.1016/j.saa.2013.05.051openalex-snapshot

Use of vibrational spectroscopy to study 2-[4-(N-dodecanoylamino)phenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole: A combined theoretical and experimental approach

inferred← citeshttps://doi.org/10.1016/j.saa.2013.07.036openalex-snapshot

Spectroscopic and quantum chemical study of an alkaloid aristolochic acid I

inferred← citeshttps://doi.org/10.1016/j.saa.2013.09.015openalex-snapshot

Quantum chemical and experimental studies on the structure and vibrational spectra of an alkaloid–Corlumine

inferred← citeshttps://doi.org/10.1016/j.saa.2013.09.113openalex-snapshot

Synthesis, spectroscopic characterization and theoretical calculations of ClF2CC(O)NPCl3 ([chloro(difluor)acetyl]phosphorimidic trichloride)

inferred← citeshttps://doi.org/10.1016/j.saa.2013.10.045openalex-snapshot

Conformational analysis and vibrational study of daidzein by using FT-IR and FT-Raman spectroscopies and DFT calculations

inferred← citeshttps://doi.org/10.1016/j.saa.2013.10.104openalex-snapshot

Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile

inferred← citeshttps://doi.org/10.1016/j.saa.2013.12.028openalex-snapshot

Theoretical and experimental study of a novel psolaren derivate: (E)-9-(3,4-dimethylpent-2-enyloxy)-7H-furo[3,2-g]chromen-7-one

inferred← citeshttps://doi.org/10.1016/j.saa.2014.03.072openalex-snapshot

Experimental and theoretical (FT-IR, FT-Raman, UV–vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory

inferred← citeshttps://doi.org/10.1016/j.saa.2014.04.182openalex-snapshot

Study of conformational stability, structural, electronic and charge transfer properties of cladrin using vibrational spectroscopy and DFT calculations

inferred← citeshttps://doi.org/10.1016/j.saa.2014.05.055openalex-snapshot

A combined experimental and theoretical investigation of a new imineoxime and its palladium(II) and platinum(II) complexes: Synthesis, structural characterization and spectroscopic properties

inferred← citeshttps://doi.org/10.1016/j.saa.2014.08.001openalex-snapshot

MM and QM: Conformational and vibrational spectra analysis of 2-hydroxyethyl acrylate

inferred← citeshttps://doi.org/10.1016/j.saa.2015.01.059openalex-snapshot

Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations

inferred← citeshttps://doi.org/10.1016/j.saa.2015.03.101openalex-snapshot

FT-IR and FT-Raman spectra of 2-hydroxyethyl methacrylate – A conformational and vibrational analysis

inferred← citeshttps://doi.org/10.1016/j.saa.2015.06.051openalex-snapshot

Raman spectroscopic study of the Chromobacterium violaceum pigment violacein using multiwavelength excitation and DFT calculations

inferred← citeshttps://doi.org/10.1016/j.saa.2016.04.047openalex-snapshot

Structure, IR and Raman spectra of phosphotrihydrazide studied by DFT

inferred← citeshttps://doi.org/10.1016/j.saa.2016.04.053openalex-snapshot

Evaluation of structure-reactivity descriptors and biological activity spectra of 4-(6-methoxy-2-naphthyl)-2-butanone using spectroscopic techniques

inferred← citeshttps://doi.org/10.1016/j.saa.2016.09.031openalex-snapshot

Characterization and intramolecular bonding patterns of busulfan: Experimental and quantum chemical approach

inferred← citeshttps://doi.org/10.1016/j.saa.2017.05.007openalex-snapshot

Spectroscopic (far or terahertz, mid-infrared and Raman) investigation, thermal analysis and biological activity of piplartine

inferred← citeshttps://doi.org/10.1016/j.saa.2017.10.008openalex-snapshot

A combined experimental (IR, Raman and UV–Vis) and quantum chemical study of canadine

inferred← citeshttps://doi.org/10.1016/j.saa.2017.11.057openalex-snapshot

Infrared spectroscopy of flavones and flavonols. Reexamination of the hydroxyl and carbonyl vibrations in relation to the interactions of flavonoids with membrane lipids

inferred← citeshttps://doi.org/10.1016/j.saa.2021.120022openalex-snapshot

Density functional study of trans,trans,trans-[Pt(N3)2(OH)2(Py)2] on molecular structure and vibrational spectroscopy

inferred← citeshttps://doi.org/10.1016/j.saa.2021.120219openalex-snapshot

Vibrational and conformational analysis of structural phase transition in Estradiol 17β valerate with temperature

inferred← citeshttps://doi.org/10.1016/j.saa.2021.120629openalex-snapshot

Vibrational characterization of the pesticide molecule Tebuconazole

inferred← citeshttps://doi.org/10.1016/j.saa.2022.121077openalex-snapshot

Association and solubility of chlorophenols in CCl4: MIR/NIR spectroscopic and DFT study

inferred← citeshttps://doi.org/10.1016/j.saa.2023.123057openalex-snapshot

State of water in various environments: Aliphatic ketones. MIR/NIR spectroscopic, dielectric and theoretical studies

inferred← citeshttps://doi.org/10.1016/j.saa.2024.124851openalex-snapshot

Soft confinement of water in aliphatic alcohols: MIR/NIR spectroscopic and DFT studies

inferred← citeshttps://doi.org/10.1016/j.saa.2026.127967openalex-snapshot

Vibrational scaling factors follow a power law

inferred← citeshttps://doi.org/10.1016/j.surfin.2023.103647openalex-snapshot

Plasmon-induced immobilization of xanthene chemosensors toward repurposing as SERS nanotags

inferred← citeshttps://doi.org/10.1016/j.theochem.2003.07.008openalex-snapshot

Quantum chemical calculations and vibrational analysis of compounds containing carbon–phosphorus multiple and single bonds

inferred← citeshttps://doi.org/10.1016/j.theochem.2004.02.046openalex-snapshot

Molecular structure, conformation, vibrational and electronic spectra of methyl trans crotonate

inferred← citeshttps://doi.org/10.1016/j.theochem.2004.10.041openalex-snapshot

Vibrational frequencies and structural determination of fluorine nitrate

inferred← citeshttps://doi.org/10.1016/j.theochem.2009.10.004openalex-snapshot

DFT prediction of anomalously large blue shift of the C–H stretching frequency in 2-vinyloxypyridine and -quinoline due to the intramolecular C–H···N hydrogen bonding

inferred← citeshttps://doi.org/10.1016/j.vibspec.2007.03.001openalex-snapshot

Surface-enhanced Raman scattering and DFT computational studies of a cyanuric chloride derivative

inferred← citeshttps://doi.org/10.1016/j.vibspec.2010.03.007openalex-snapshot

Quantum chemical and experimental studies on the structure and vibrational spectra of efavirenz

inferred← citeshttps://doi.org/10.1016/j.vibspec.2011.04.006openalex-snapshot

Vibrational assignment of the spectral data and thermodynamic properties of 2-chloro-4-fluorobenzophenone using DFT quantum chemical calculations

inferred← citeshttps://doi.org/10.1016/j.vibspec.2012.09.011openalex-snapshot

Vibrational spectra of guanylurea(1+) hydrogen phosphite—Novel remarkable material for nonlinear optics

inferred← citeshttps://doi.org/10.1016/j.vibspec.2012.11.005openalex-snapshot

Density functional theory studies on the structure, spectra (FT-IR, FT-Raman, and UV) and first order molecular hyperpolarizability of 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine: Comparison to experimental data

inferred← citeshttps://doi.org/10.1016/j.vibspec.2014.04.004openalex-snapshot

The molecular conformation of butyl acrylate – A vibrational spectroscopy and computational study

inferred← citeshttps://doi.org/10.1016/j.vibspec.2021.103317openalex-snapshot

Conformational, structural and vibrational studies of estragole

inferred← citeshttps://doi.org/10.1016/s0009-2614(02)01139-9openalex-snapshot

Conformational stabilities of 1-methoxy-2-(methylthio)ethane and relevant intramolecular CH⋯O interaction studied by matrix-isolation infrared spectroscopy and density functional calculations

inferred← citeshttps://doi.org/10.1016/s0009-2614(03)01034-0openalex-snapshot

Microsecond kinetics of photocatalytic oxidation on Pt/TiO2 traced by vibrational spectroscopy

inferred← citeshttps://doi.org/10.1016/s0166-1280(03)00244-6openalex-snapshot

Ab initio studies on conformation, vibrational and electronic spectra of methyl methacrylate

inferred← citeshttps://doi.org/10.1016/s1386-1425(03)00254-3openalex-snapshot

Conformational stability, optimized geometries, vibrational and electronic spectra of methacryloyl bromide in ground and excited electronic states

inferred← citeshttps://doi.org/10.1021/acs.jctc.6c01138openalex-snapshot

Evaluating Power-Law Scaling Factors for Harmonic Vibrational Frequencies across Model Chemistries

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02180openalex-snapshot

Molecular Structures and Vibrational Spectra of trans - and cis -Polyacetylene and Their Oligoenes Revisited Using Density Functional Theory Calculations

inferred← citeshttps://doi.org/10.1021/acs.jpca.5b03241openalex-snapshot

Ab Initio Anharmonic Analysis of Vibrational Spectra of Uracil Using the Numerical-Analytic Implementation of Operator Van Vleck Perturbation Theory

inferred← citeshttps://doi.org/10.1021/acs.jpca.5c04720openalex-snapshot

Kinetic and Mechanism of the Photo-Oxidation of 2-Methoxyethanol with Chlorine Atoms in the Troposphere

inferred← citeshttps://doi.org/10.1021/acs.jpca.7b06595openalex-snapshot

Photo-oxidation of Dimethyl Malonate Initiated by Chlorine Atoms in Gas Phase: Kinetics and Mechanism

inferred← citeshttps://doi.org/10.1021/acs.jpca.9b09887openalex-snapshot

Atmospheric Photo-oxidation of Diethyl Carbonate: Kinetics, Products, and Reaction Mechanism

inferred← citeshttps://doi.org/10.1021/acs.jpca.9b11083openalex-snapshot

Investigation of Thermally Activated Delayed Fluorescence from a Donor–Acceptor Compound with Time-Resolved Fluorescence and Density Functional Theory Applying an Optimally Tuned Range-Separated Hybrid Functional

inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c04509openalex-snapshot

Role of Intermolecular Interactions in Deep Eutectic Solvents for CO 2 Capture: Vibrational Spectroscopy and Quantum Chemical Studies

inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b12248openalex-snapshot

Combined Theoretical and Experimental Study on Intramolecular Charge Transfer Processes in Star-Shaped Conjugated Molecules

inferred← citeshttps://doi.org/10.1021/acs.langmuir.3c03594openalex-snapshot

Quantitative Analysis of Photochemical Reactions in Pentacene Precursor Films

inferred← citeshttps://doi.org/10.1021/acs.langmuir.5b02767openalex-snapshot

Characterization of a Self-Assembled Monolayer of 1-Thio-β- d -Glucose with Electrochemical Surface Enhanced Raman Spectroscopy Using a Nanoparticle Modified Gold Electrode

inferred← citeshttps://doi.org/10.1021/ar9000229openalex-snapshot

Vibrational Dynamics of Hydrogen-Bonded Complexes in Solutions Studied with Ultrafast Infrared Pump−Probe Spectroscopy

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