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First local minimum of the formic acid dimer exhibits simultaneously red-shifted O–H⋯O and improper blue-shifted C–H⋯O hydrogen bonds
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inferredcites →https://doi.org/10.1002/(sici)1521-3765(20000515)6:10<1865::aid-chem1865>3.0.co;2-9openalex-snapshot
Dimerization of Formic Acid-An Example of a “Noncovalent” Reaction Mechanism
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Study of the Nature of Improper Blue-Shifting Hydrogen Bonding and Standard Hydrogen Bonding in the X3CH⋅⋅⋅OH2 and XH⋅⋅⋅OH2 Complexes (X=F, Cl, Br, I): A Correlated Ab Initio Study
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Atomic charges derived from semiempirical methods
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N‐H· · ·F improper blue‐shifting H‐bond
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The fluoroform⋯ethylene oxide complex exhibits a C–H⋯O anti-hydrogen bond
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Electronic Basis of Improper Hydrogen Bonding: A Subtle Balance of Hyperconjugation and Rehybridization
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Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond?
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Anti-Hydrogen Bond in the Benzene Dimer and Other Carbon Proton Donor Complexes
inferredcites →https://doi.org/10.1039/b110872gopenalex-snapshot
Potential energy and free energy surfaces of the formic acid dimer: Correlated ab initio calculations and molecular dynamics simulationsElectronic supplementary information (ESI) available: Optimised geometries of the structures in Tables 1 and 2. See http://www.rsc.org/suppdata/cp/b1/b110872g/
inferredcites →https://doi.org/10.1039/b210223dopenalex-snapshot
Why is the N1–H stretch vibration frequency of guanine shifted upon dimerization to the red and the amino N–H stretch vibration frequency to the blue?
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Triformylmethane: An Efficient Preparation, Some Derivatives, and Spectra
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Intermolecular Interactions and Anesthesia: Infrared Spectroscopic Studies
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Structural confirmation of biorelevant molecule N-iso-butyl, S-2-nitro-1-phenylethyl dithiocarbamate in gas phase and effect of fluorination
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.139103openalex-snapshot
Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate
inferred← citeshttps://doi.org/10.1016/j.crci.2015.12.003openalex-snapshot
Theoretical study of the geometry and electronic structure of the trinuclear [AunAgm (HNCOH)3] (m + n = 3) complex
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.111960openalex-snapshot
Antitumor agents 7. Synthesis, antiproliferative activity and molecular modeling of new l-lysine-conjugated pyridophenoxazinones as potent DNA-binding ligands and topoisomerase IIα inhibitors
inferred← citeshttps://doi.org/10.1016/j.heliyon.2021.e07529openalex-snapshot
RETRACTED: Vibrational spectroscopy, quantum computational and molecular docking studies on 2-chloroquinoline-3-carboxaldehyde
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2020.12.052openalex-snapshot
The validation of molecular interaction among dimer chitosan with urea and creatinine using density functional theory: In application for hemodyalisis membrane
inferred← citeshttps://doi.org/10.1016/j.inoche.2023.110981openalex-snapshot
Synthesis, investigation of biological activities and theoretical studies of a novel hexaaza Schiff base ligand and its Ni(II) complex: X-ray crystal structure of the Ni(II) complex
inferred← citeshttps://doi.org/10.1016/j.jcrysgro.2022.126686openalex-snapshot
Experimental and theoretical approaches of nonlinear optical active 4-aminopyridinium hydrogen maleate single crystal for laser assisted opto-electronic applications
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2015.07.013openalex-snapshot
Novel cations of xenon trifluoroborazine complexes: Structures, reactivities, and natural bonding orbital analysis
inferred← citeshttps://doi.org/10.1016/j.jics.2023.100902openalex-snapshot
Experimental spectral investigations for structural, electronic, topological properties and molecular docking studies of 2-cyclohexylidene hydrazine carbaxamide
inferred← citeshttps://doi.org/10.1016/j.jics.2024.101531openalex-snapshot
The impact of bromine substitution on molecular structure and spectroscopic properties of (E)-3-(2-phenylhydrazineylidene) chromane-2, 4-dione
inferred← citeshttps://doi.org/10.1016/j.jlumin.2018.08.040openalex-snapshot
4-(Diethylamino) salicylaldehyde based fluorescent Salen ligand with red-shifted emission – A facile synthesis and DFT investigation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.03.004openalex-snapshot
Theoretical design and simulation of supramolecular polymer unit based on multiple hydrogen bonds
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.107894openalex-snapshot
Hydrogen bonding catalysis by water in epoxide ring opening reaction
inferred← citeshttps://doi.org/10.1016/j.jmgm.2022.108378openalex-snapshot
On the possibility of using the Ti@Si16 superatom as a novel drug delivery carrier for different drugs: A DFT study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109174openalex-snapshot
The potential of gold clusters as an innovative carrier for the nitrosoureas anticancer drug: Detailed view of NBO and QTAIM analyses
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109320openalex-snapshot
First-principles calculations of structural, electronic, optical, and catalytic properties in gallium nitride-substituted iron carbonyl complexes: [Fe(CO)4(GaN)] and [Fe(CO)3(GaN)2]
inferred← citeshttps://doi.org/10.1016/j.jmrt.2021.08.070openalex-snapshot
Fabrication, DFT modeling, and photoelectronic characterizations of novel pyridinylcarbonylquinoline for promising potential energy conversion
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2023.114624openalex-snapshot
Photophysical and photochemical properties of heterocyclic analogs of 1,4-cyclohexadiene: Experimental and theoretical studies
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2022.126712openalex-snapshot
Growth, SHG, Z-scan, optical limiting and quantum chemical investigation of hexamethylenetetraminium hydrogen DL-malate – An organic crystal for optoelectronic applications
inferred← citeshttps://doi.org/10.1016/j.matpr.2016.11.025openalex-snapshot
Molecular geometry, NBO analysis, Hyperpolarizability and HOMO-LUMO energies of 2-azido-1-phenylethanone using Quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.matpr.2021.10.354openalex-snapshot
Design, spectral, thermal, DFT studies, antioxidant and molecular docking studies of pyrazole-based schiff base ligand and its metal (II) complexes
inferred← citeshttps://doi.org/10.1016/j.matpr.2021.12.115openalex-snapshot
Experimental and theoretical spectroscopic properties of 2,3-Dimethoxybenzaldehyde using quantum chemical method
inferred← citeshttps://doi.org/10.1016/j.molliq.2013.09.008openalex-snapshot
Wogonin hosted @ β-cyclodextrin: Structural, electronic and nuclear studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2014.01.023openalex-snapshot
Characterization of the inclusion interaction between prednisolone and di-O-methyl-β-cyclodextrin: Spectroscopic methods and molecular modeling
inferred← citeshttps://doi.org/10.1016/j.molliq.2016.06.071openalex-snapshot
Structural, electronic and QTAIM analysis of host-guest interaction of Warfarin with β-cyclodextrin and calix[4]arene
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.02.066openalex-snapshot
DFT study of structures and hydrogen bonds of imidazolium based halogen-free boron containing dicationic ionic liquids
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.112490openalex-snapshot
Hydrogen bond interactions of ethyl acetate with methyl Cellosolve: FTIR spectroscopic and dielectric relaxation studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113406openalex-snapshot
Classical/non-classical hydrogen bonds in m-xylene - ethanol solution: FTIR and theoretical approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116572openalex-snapshot
Cationic effect on properties related to thermal stability and ignition delay for hypergolic ionic liquids
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116652openalex-snapshot
Novel SnZr oxides nanomaterials synthesized by ultrasonic-assisted co-precipitation method: Application in biodiesel production and DFT study
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117533openalex-snapshot
On the potential of all-boron fullerene B40 as a carrier for anti-cancer drug nitrosourea
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117608openalex-snapshot
RETRACTED: Quantum computational studies on optimization, donor-acceptor analysis and solvent effect on reactive sites, global descriptors, non-linear optical parameters of Methyl N-Boc-piperidine-3-carboxylate
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121263openalex-snapshot
Structure-activity relationship and experimental study of organic solvents and deep eutectic solvents in separation of cyclohexane-ethyl acetate
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122517openalex-snapshot
Nanostructure of aqueous ternary amino-acid-based natural deep eutectic solvents by water bridging
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122599openalex-snapshot
Spectroscopic characterization, DFT study, topological, molecular docking and pharmacological analysis of Iminodiacetic acid Hydrochloride
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.123821openalex-snapshot
Effects of solvents on structure and energy of 6-amino-2-mercapto-3H-pyrimidin-4-one: A computational study
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127593openalex-snapshot
O-H⋯N, C-H⋯O, and O-H⋯π hydrogen bonds between water and 2-methylpyridine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2004.02.040openalex-snapshot
Blue-shifting hydrogen bonds—are they improper or proper?
inferred← citeshttps://doi.org/10.1016/j.molstruc.2005.02.009openalex-snapshot
Using experimental studies and theoretical calculations to analyze the molecular mechanism of coumarin, p-hydroxybenzoic acid, and cinnamic acid
inferred← citeshttps://doi.org/10.1016/j.molstruc.2005.12.059openalex-snapshot
Theoretical study of the blue-shifting hydrogen bonds between CH2X2 and CHX3 (X=F, Cl, Br) and hydrogen peroxide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2006.07.014openalex-snapshot
Natural bond orbital analysis and vibrational spectroscopic studies of H-bonded N,N′-diphenylguanidinium nitrate
inferred← citeshttps://doi.org/10.1016/j.molstruc.2010.07.003openalex-snapshot
Molecular structure and vibrational spectroscopic investigation of 4-chloro-4′dimethylamino-benzylidene aniline using density functional theory
inferred← citeshttps://doi.org/10.1016/j.molstruc.2010.10.012openalex-snapshot
Molecular structure, vibrational spectra and nonlinear optical properties of l-Valine Hydrobromide: DFT study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2010.11.064openalex-snapshot
Optimized geometry and vibrational spectra and NBO analysis of solid state 2,4,6-tri-fluorobenzoic acid hydrogen bonded dimer
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.07.022openalex-snapshot
Comparative vibrational spectroscopic studies, HOMO–LUMO and NBO analysis of 5,7-dibromo-8-hydroxyquinoline and 5,7-dichloro-8-hydroxyquinoline based on Density Functional Theory
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.09.037openalex-snapshot
Ab initio, DFT, HOMO–LUMO and Natural Bond Orbital analyses of the electronic structure of 2-mercapto-1-methylimidazole
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.10.014openalex-snapshot
DFT computations, vibrational spectra, monomer, dimer, NBO and NMR analyses of antifungal agent: 3,5-Dibromosalicylic acid
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.01.021openalex-snapshot
Conformational stability, vibrational spectral studies, HOMO–LUMO and NBO analyses of 2-hydroxy-4-methyl-3-nitropyridine and 2-hydroxy-4-methyl-5-nitropyridine based on density functional theory
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.03.029openalex-snapshot
Spectral and structural density functional theory on 4-ethyl and 4-(p-tolyl)-1-(pyridin-2-yl)thiosemicarbazides and their Pd(II) complexes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.04.011openalex-snapshot
Structural and vibrational studies on (E)-2-(2-hydroxy benzyliden amino)-3-phenyl propionic acid using experimental and DFT methods
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.04.070openalex-snapshot
Conformational stability, theoretical and experimental vibrational spectral analysis of 2,4,6-trihydroxybenzaldehyde
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.05.048openalex-snapshot
FT-Raman, FT-IR, UV spectra and DFT and ab initio calculations on monomeric and dimeric structures of 3,5-pyridinedicarboxylic acid
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.08.002openalex-snapshot
Rotational isomers, NBO and spectral analyses of N-(2-hydroxyethyl) phthalimide based on quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.09.065openalex-snapshot
Electronic structure investigations and spectroscopic studies on the herbicidal molecule 4-Nitro phenyl-phenylether
inferred← citeshttps://doi.org/10.1016/j.molstruc.2013.03.034openalex-snapshot
Vibrational and conformational analysis on-N1-N2-bis((pyridine-4-yl)methylene) benzene-1,2-diamine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2013.03.040openalex-snapshot
α-Bromo-p-tolunitrile: Conformational stability, vibrational spectroscopic studies, NBO analysis and thermodynamic functions based on density functional theory
inferred← citeshttps://doi.org/10.1016/j.molstruc.2013.06.055openalex-snapshot
Studies on vibrational, NMR spectra and quantum chemical calculations of N-Succinopyridine: An organic nonlinear optical material
inferred← citeshttps://doi.org/10.1016/j.molstruc.2013.09.052openalex-snapshot
Molecular structure and vibrational analysis on (E)-1-(3-methyl-2,6-diphenyl piperidin-4-ylidene) semicarbazide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2014.03.054openalex-snapshot
Structure elucidation of alkaline earth impregnated MCM-41 type mesoporous materials obtained by direct synthesis: An experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2014.04.060openalex-snapshot
Synthesis and structural characterization of (E)-N′-((Pyridin-2-yl)methylene) benzohydrazide by X-ray diffraction, FT-IR, FT-Raman and DFT methods
inferred← citeshttps://doi.org/10.1016/j.molstruc.2014.07.002openalex-snapshot
DFT-assisted spectroscopic characterization of pyrazosulfuron-ethyl: FT-Raman, FTIR and UV–vis studies of a sulfonyl urea herbicide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2014.07.009openalex-snapshot
Experimental and theoretical studies on Sudan Red G [1-(2-methoxyphenylazo)-2-naphthol] and its Cu(II) coordination compound
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.03.062openalex-snapshot
Vibrational studies on (E)-1-((pyridine-2-yl)methylene)semicarbazide using experimental and theoretical method
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.02.013openalex-snapshot
Molecular structure and charge transfer contributions to nonlinear optical property of 2-Methyl-4-nitroaniline: A DFT study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.03.062openalex-snapshot
Investigation of torsional potentials, molecular structure, vibrational properties, molecular characteristics and NBO analysis of some bipyridines using experimental and theoretical tools
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.04.070openalex-snapshot
DFT analysis and spectral characteristics of Celecoxib a potent COX-2 inhibitor
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.07.011openalex-snapshot
New insights into the conformal stability, influence of hydrogen bonding and vibrational analysis of 2,6- and 3,5-Dihydroxyacetophenone – A comparative study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.12.043openalex-snapshot
Structural insights, protein-ligand interactions and spectroscopic characterization of isoformononetin
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.06.140openalex-snapshot
Structural modeling and spectroscopic investigation of isolated and hydrochloride tyramine neurotransmitter
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.08.085openalex-snapshot
Synthesis, characterization, DFT calculations and molecular docking studies of metal (II) complexes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.10.116openalex-snapshot
Synthesis, crystal structure, vibrational profiling, DFT studies and molecular docking of N-(4-chloro-2-{[2-(1H-indol-2-ylcarbonyl) hydrazinyl](oxo)acetyl}phenyl)acetamide.DMSO: A new antiproliferative agent
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.11.049openalex-snapshot
Study on structure, vibrational analysis and molecular characteristics of some halogen substituted azido-phenylethanones using FTIR spectra and DFT
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.12.024openalex-snapshot
Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.01.001openalex-snapshot
Vibrational spectroscopic (FT-IR, FT-Raman) and quantum mechanical study of 4-(2-chlorophenyl)-2-ethyl-9-methyl-6H-thieno[3,2-f] [1,2,4]triazolo[4,3-a][1,4] diazepine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.01.019openalex-snapshot
Experimental and theoretical studies on the structural, spectroscopic and hydrogen bonding on 4-nitro- n -(2,4-dinitrophenyl) benzenamine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.01.066openalex-snapshot
Interpretation of IR and Raman spectra of dopamine neurotransmitter and effect of hydrogen bond in HCl
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.01.083openalex-snapshot
Spectroscopic investigation on structure (monomer and dimer), molecular characteristics and comparative study on vibrational analysis of picolinic and isonicotinic acids using experimental and theoretical (DFT & IVP) methods
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.02.079openalex-snapshot
A theoretical and experimental study on isonitrosoacetophenone nicotinoyl hydrazone: Crystal structure, spectroscopic properties, NBO, NPA and NLMO analyses and the investigation of interaction with some transition metals
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.05.107openalex-snapshot
Molecular modeling, spectroscopic and structural studies on newly synthesized ligand N-benzoyl-2-isonicotinoylhydrazine-1-carboxamide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.08.077openalex-snapshot
Molecular modeling and spectroscopic investigation of a neurotransmitter: Epinephrine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.11.018openalex-snapshot
Synthesis, characterization, spectroscopic studies, DFT and molecular docking analysis of N, N′-dibutyl-3, 3′-diaminobenzidine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.12.064openalex-snapshot
Synthesis, characterization, DFT molecular modeling and biological studies of Zn(II), Cd(II) and Hg(II) complexes of new polydentate thiosemicarbazide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.02.060openalex-snapshot
Synthesis, crystal and molecular structure, and characterization of 2-((2-aminopyridin-3-yl)methylene)-N-ethylhydrazinecarbothioamide using spectroscopic (1H and 13C NMR, FT-IR, FT-Raman, UV–Vis) and DFT methods and evaluation of its anticancer activity
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.03.093openalex-snapshot
Influence of acetyl, hydroxy and methyl functional groups on 2-phenylbutanoic acid by quantum computational, spectroscopic and ligand-protein docking studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127448openalex-snapshot
Spectroscopic, structural, electronic and bioactive characteristics of 3,5-bis(2,5-dimethylphenyl)pyridine (1): An experimental and theoretical investigations
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