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Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method
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inferredcites →https://doi.org/10.1002/1097-461x(2000)79:2<82::aid-qua3>3.0.co;2-iopenalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.540030413openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemphys.2022.111597openalex-snapshot
Hydrogen dynamics on defective monolayer graphene
inferred← citeshttps://doi.org/10.1016/j.chemphys.2023.111823openalex-snapshot
Theoretical investigation of the ground state dissociation pathways of CH2NO2
inferred← citeshttps://doi.org/10.1016/j.combustflame.2018.05.011openalex-snapshot
Decomposition and isomerization of 1-pentanol radicals and the pyrolysis of 1-pentanol
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2023.107930openalex-snapshot
An efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2024.108153openalex-snapshot
SwissADME studies and Density Functional Theory (DFT) approaches of methyl substituted curcumin derivatives
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2025.108434openalex-snapshot
Functionalized p-cymene and pyrazine derivatives: Physicochemical, ADMT, drug-likeness, and DFT studies
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.09.030openalex-snapshot
Density functional theory study of dipicolinic acid isomers and crystalline polytypes
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.05.044openalex-snapshot
Noble gas matrix effects on the equilibrium and transition structures of noble gas molecules: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.11.024openalex-snapshot
Noble gas matrix effects on the symmetric stretching transition structure of the XNgY noble gas molecules: Theoretical understanding the noble gas matrix stabilizing effects
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.03.010openalex-snapshot
The catalytic activity of Pt6M (M = Pt, Ru, Sn) cluster for methanol partial oxidation
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.04.001openalex-snapshot
Possible reasons that catalytic reactivity towards low-temperature CO oxidation has not been found in Au3− cluster
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.12.019openalex-snapshot
A hybrid dimer swarm optimizer
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.05.019openalex-snapshot
A DFT computational study on the molecular mechanism of reaction between pyridinium salts and π-deficient ethylenes: Why furan derivatives are formed instead of feasible cyclopropane derivatives and [3 + 2] cycloadducts?
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.05.008openalex-snapshot
Revisiting electronic nature and geometric parameters of cyclophanes and their relation with stability – DFT, QTAIM and NCI study
inferred← citeshttps://doi.org/10.1016/j.comptc.2020.112944openalex-snapshot
Can a quantum mechanical cluster model explain the special stereospecificity of glyoxalase I?
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113143openalex-snapshot
Local potential energy density model (LPE): Applications and limitations to quantify intra/intermolecular interactions
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113644openalex-snapshot
Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114052openalex-snapshot
Reactions of 3d transition metal hydride cations with CO2
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114252openalex-snapshot
Alloy and media effects on the ethanol partial oxidation catalyzed by bimetallic Pt6M (M = Co, Ni, Cu, Zn, Ru, Rh, Pd, Sn, Re, Ir, and Pt)
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115414openalex-snapshot
Ligand effects on oxidative methane activation by Fe(II)-complexes: Zwitterionic and anionic ligand environments are preferred over neutral and cationic for C H bond cleavage
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.05.004openalex-snapshot
An improved localized molecular-orbital assembler approach for Hartree–Fock calculations of general large molecules
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.12.021openalex-snapshot
Solving a coupled perturbed equation by the residual cutting method
inferred← citeshttps://doi.org/10.1016/j.cplett.2019.03.022openalex-snapshot
Deacetylation of per-acetatylated glycopyranosides: An overall pattern for acidic catalyzis
inferred← citeshttps://doi.org/10.1016/j.cplett.2019.136931openalex-snapshot
Thermodynamic, kinetic and structural investigation of the catalytic role of some protic solvents on the proton transfer reaction in hydantoin: Density functional theory study
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137593openalex-snapshot
Local potential energy: A novel QTAIM tool to quantify the binding energy of classical hydrogen bonds
inferred← citeshttps://doi.org/10.1016/j.crci.2015.09.003openalex-snapshot
Generation of a substituted 1,2,4-thiadiazole ring via the [3+2] cycloaddition reaction of benzonitrile sulfide toward trichloroacetonitrile. A DFT study of the regioselectivity and of the molecular mechanism
inferred← citeshttps://doi.org/10.1016/j.dib.2020.105617openalex-snapshot
Computational DFT data related to the redox behaviour of tris(β-diketonato)ruthenium(III) compounds
inferred← citeshttps://doi.org/10.1016/j.dib.2021.106929openalex-snapshot
Density functional theory calculated data of the iodomethane oxidative addition to oligothiophene-containing rhodium complexes – Importance of dispersion correction
inferred← citeshttps://doi.org/10.1016/j.dib.2021.107331openalex-snapshot
DFT data to relate calculated LUMO energy with experimental reduction potentials of Cu(II)-β-diketonato complexes
inferred← citeshttps://doi.org/10.1016/j.dib.2022.108221openalex-snapshot
Electronic and structural data of 4’-substituted bis(2,2’;6’2’’-terpyridine)manganese in mono-, bis-, tris- and tetra-cationic states from DFT calculations
inferred← citeshttps://doi.org/10.1016/j.dyepig.2018.05.065openalex-snapshot
Synthesis and photophysical properties of blue-emitting fluorescence dyes derived from naphthalimide derivatives containing a diacetylene linkage group
inferred← citeshttps://doi.org/10.1016/j.dyepig.2020.108617openalex-snapshot
Synthesis and photophysical properties of fluorescent dyes based on triphenylamine, diphenylamine, diphenyl sulfone or triphenyltriazine derivatives containing an acetylene linkage group
inferred← citeshttps://doi.org/10.1016/j.dyepig.2021.110011openalex-snapshot
Synthesis and photophysical properties of metal complexes of curcumin dyes: Solvatochromism, acidochromism, and photoactivity
inferred← citeshttps://doi.org/10.1016/j.elstat.2014.06.006openalex-snapshot
Contact electrification of polymers due to electron transfer among mechano anions, mechano cations and mechano radicals
inferred← citeshttps://doi.org/10.1016/j.heliyon.2022.e11990openalex-snapshot
Strychnos alkaloids: total synthesis, characterization, DFT investigations, and molecular docking with AChE, BuChE, and HSA
inferred← citeshttps://doi.org/10.1016/j.hydromet.2026.106850openalex-snapshot
Mutual separation of Mn/Ni/Co by combination of selective oxidation of Mn2+ and preferential reduction of Ni2+
inferred← citeshttps://doi.org/10.1016/j.icarus.2015.04.019openalex-snapshot
Solvation of nitrogen compounds in Titan’s seas, precipitates, and atmosphere
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2016.02.018openalex-snapshot
Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2021.09.213openalex-snapshot
Mechanistic insights on the catalytic hydrogenation of cyclohexene by ruthenium(III) N2O2 tetradentate Schiff-base complex
inferred← citeshttps://doi.org/10.1016/j.inoche.2024.112943openalex-snapshot
In silico ADMET and DFT analysis of methoxy substituted curcumin derivatives
inferred← citeshttps://doi.org/10.1016/j.jaap.2014.08.002openalex-snapshot
The mechanism for the formation of levoglucosenone during pyrolysis of β-d-glucopyranose and cellobiose: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.jcat.2016.05.026openalex-snapshot
Condensation and esterification reactions of alkanals, alkanones, and alkanols on TiO2: Elementary steps, site requirements, and synergistic effects of bifunctional strategies
inferred← citeshttps://doi.org/10.1016/j.jcat.2017.06.012openalex-snapshot
Catalytic diversity conferred by confinement of protons within porous aluminosilicates in Prins condensation reactions
inferred← citeshttps://doi.org/10.1016/j.jcis.2024.05.095openalex-snapshot
Stable anode/separator interface enabled by graft modification of polypropylene separator via electron beam irradiation technique toward high-performance sodium metal batteries
inferred← citeshttps://doi.org/10.1016/j.jclepro.2019.118221openalex-snapshot
Renewable energy and raw materials – The thermodynamic support
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2015.07.019openalex-snapshot
Understanding the regioselectivity and molecular mechanism in the synthesis of isoxazoles containing pentafluorosulfanyl substitution via a [3+2] cycloaddition reaction: A DFT study
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2017.05.004openalex-snapshot
Toward understanding regioselectivity and molecular mechanism in the synthesis of CF 2 H-containing 2-pyrazolines: A molecular electron-density theory study
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2018.10.009openalex-snapshot
Reaction mechanisms and kinetics of the β-elimination processes of compounds CHF2CH2SiF Me3– (n = 0–3): DFT and CBS-QB3 methods using Rice-Ramsperger-Kassel-Marcus and transition state theories
inferred← citeshttps://doi.org/10.1016/j.jics.2025.101953openalex-snapshot
Theoretical insights on spectral and electrochemical properties of BODIPY-bipyridine and Re(BODIPY-bipyridine) (CO)3Cl dyes for dye-sensitized solar cells
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2024.112651openalex-snapshot
Theoretical Insights into the Reduction of Azurin Metal Site with Unnatural Amino Acid Substitutions
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.05.006openalex-snapshot
Understanding the molecular mechanism and regioselectivity in the synthesis of celecoxib via a domino reaction: A DFT study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.107452openalex-snapshot
Mechanistic studies on tandem cascade [4 + 2]/ [3 + 2] cycloaddition of 1,3,4-oxadiazoles with olefins
inferred← citeshttps://doi.org/10.1016/j.jms.2018.07.006openalex-snapshot
Conformational dynamics of 1-phenyl-2,2,2-trifluoroethanol by rotational spectroscopy and ab initio calculations
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2018.02.039openalex-snapshot
The missing agostomer in the fluxionality of cyclohexenylmanganese tricarbonyl
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2020.112470openalex-snapshot
Photoisomerization of IC3N — An experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.mcat.2019.04.012openalex-snapshot
Ammonia borane dehydrogenation tendencies using Pt4, Au4, and Pt2Au2 clusters as catalysts
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117841openalex-snapshot
Unlocking the power of resonance Raman spectroscopy: The case of amides in aqueous solution
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121364openalex-snapshot
Efficient synthesis of chromeno[2,3-b]pyridine derivatives using Zn(OTf)2 as a catalyst: DFT computations, molecular docking and ADME studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121550openalex-snapshot
Novel nanobuds from C20 with C30, C40, C50, C60 and C70 fullerene: Structural, electrical and optical properties and solvent effect
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.128465openalex-snapshot
Computational investigation on molecular interactions in the binary mixtures of isomeric butylamines with water
inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129645openalex-snapshot
Integrated spectroscopic and quantum-chemical analysis of mycophenolate mofetil and mycophenolic acid with insights into protein binding and metal nanocluster interactions
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.03.001openalex-snapshot
From the X-rays to a reliable “low cost” computational structure of caffeic acid: DFT, MP2, HF and integrated molecular dynamics–X-ray diffraction approach to condensed phases
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128048openalex-snapshot
An investigation of pregabalin lactamization process and effect of various pH on reaction: A computational insight
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129287openalex-snapshot
Synthesis, X-ray and complete assignments of 1H and 13C nuclear magnetic resonance data for novel dichloro-1,4-dihydro-1,4-epoxynaphtalene derivatives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134097openalex-snapshot
Synthesis, crystal structure and thermal investigation of molecular salts of (R)-1-phenylethanamine combined with quantum chemical studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135618openalex-snapshot
Synthesis, structure determination, NBO analysis and vibrational/electronic spectroscopic study of Iron(II) Bis(diethyldithiocarbamate) [Fe(DDTC)2]
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144183openalex-snapshot
Design, synthesis, DNA, and BSA-binding of 5-mercapto-1,3,4-thiadiazol and 5-methylisoxazol derivatives: DFT, Molecular dockings, ADMET, and drug-likeness profiles
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144206openalex-snapshot
Spectroscopic investigations and TD-DFT analysis of 5-Mercapto-1-phenyl-1H-tetrazole molecule: Experimental and theoretical insights
inferred← citeshttps://doi.org/10.1016/j.nanoen.2016.06.011openalex-snapshot
Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors
inferred← citeshttps://doi.org/10.1016/j.niox.2016.12.004openalex-snapshot
Thiol-induced nitric oxide donation mechanisms in substituted dinitrobenzofuroxans
inferred← citeshttps://doi.org/10.1016/j.nxmate.2026.103590openalex-snapshot
Elucidating the nonlinear optical and spectroscopic properties of Cr(CO)3(borazanaphthalene) complex: A C-PCM study
inferred← citeshttps://doi.org/10.1016/j.poly.2015.06.025openalex-snapshot
Platinum(II) complexes with carbazates and hydrazides: Synthesis, spectral characterization, computational modeling, and biological studies
inferred← citeshttps://doi.org/10.1016/j.poly.2022.116034openalex-snapshot
A novel antibacterial benzimidazolium hexachlorotellurate hybrid compound: Experimental-theoretical characterization
inferred← citeshttps://doi.org/10.1016/j.polymer.2014.02.056openalex-snapshot
The correlation between the ionic degree of covalent bond comprising polymer main chain and the ionic yield due to mechanical fracture
inferred← citeshttps://doi.org/10.1016/j.reactfunctpolym.2019.01.015openalex-snapshot
Phosphonic acid and alkyl phosphate-derivatized resins for the simultaneous concentration and detection of uranium in environmental waters
inferred← citeshttps://doi.org/10.1016/j.rechem.2023.101106openalex-snapshot
Pyrimidine and cumene derivatives functionalized by hydroxy and methoxy: Computational insights in drug-likeness, ADM, and toxicity studies
inferred← citeshttps://doi.org/10.1016/j.rechem.2026.103228openalex-snapshot
Nitric oxide conversion to nitrogen on the W3O6 cluster through the ammonia selective catalytic reduction reaction: a DFT study
inferred← citeshttps://doi.org/10.1016/j.saa.2025.126693openalex-snapshot
Comprehensive PCM and QM/MM-MD investigation of absorption and emission properties in N-methylindoles
inferred← citeshttps://doi.org/10.1016/j.softx.2022.101242openalex-snapshot
XTBDFT: Automated workflow for conformer searching of minima and transition states powered by extended tight binding and density functional theory
inferred← citeshttps://doi.org/10.1016/j.ssi.2026.117266openalex-snapshot
An ab initio investigation into proton dissociation, hydration, and transfer in bipolar membranes
inferred← citeshttps://doi.org/10.1016/j.ssnmr.2011.08.005openalex-snapshot
Nuclear quadrupole resonance of norephedrine
inferred← citeshttps://doi.org/10.1016/j.ssnmr.2012.02.003openalex-snapshot
Nuclear quadrupole resonance of methamphetamine hydrochloride
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