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Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer
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Theoretical Research Methods Involved in This Book
inferred← citeshttps://doi.org/10.1007/s00214-008-0442-7openalex-snapshot
Theoretical studies on the properties of uracil and its dimer upon thioketo substitution
inferred← citeshttps://doi.org/10.1007/s00214-011-0989-6openalex-snapshot
What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O) n (n = 1–10)
inferred← citeshttps://doi.org/10.1007/s00214-016-1864-2openalex-snapshot
Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential
inferred← citeshttps://doi.org/10.1007/s00214-020-02659-zopenalex-snapshot
Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT
inferred← citeshttps://doi.org/10.1007/s00249-013-0932-yopenalex-snapshot
Concentration effects of sumatriptan on the properties of model membranes by molecular dynamics simulations
inferred← citeshttps://doi.org/10.1007/s00604-019-3580-9openalex-snapshot
Manganese(II)-doped zinc/germanium oxide nanoparticles as a viable fluorescent probe for visual and time-resolved fluorometric determination of ascorbic acid and its oxidase
inferred← citeshttps://doi.org/10.1007/s00702-013-1027-8openalex-snapshot
Computational modeling of the direct hydride transfer mechanism for the MAO catalyzed oxidation of phenethylamine and benzylamine: ONIOM (QM/QM) calculations
inferred← citeshttps://doi.org/10.1007/s00894-011-1324-9openalex-snapshot
Full-length structural model of RET3 and SEC21 in COPI: identification of binding sites on the appendage for accessory protein recruitment motifs
inferred← citeshttps://doi.org/10.1007/s00894-014-2083-1openalex-snapshot
Quantum chemical investigations of the water exchange mechanism on [AlIII(H2O)5(L)]2+ as a function of the donor strength of the anionic L
inferred← citeshttps://doi.org/10.1007/s00894-014-2463-6openalex-snapshot
Triptan partition in model membranes
inferred← citeshttps://doi.org/10.1007/s00894-014-2523-yopenalex-snapshot
Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model
inferred← citeshttps://doi.org/10.1007/s00894-015-2663-8openalex-snapshot
Effects on lipid bilayer and nitrogen distribution induced by lateral pressure
inferred← citeshttps://doi.org/10.1007/s00894-016-3096-8openalex-snapshot
Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations
inferred← citeshttps://doi.org/10.1007/s00894-017-3212-4openalex-snapshot
Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths
inferred← citeshttps://doi.org/10.1007/s00894-019-4035-2openalex-snapshot
Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers
inferred← citeshttps://doi.org/10.1007/s00894-019-4129-xopenalex-snapshot
Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1007/s00894-021-04925-8openalex-snapshot
Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein
inferred← citeshttps://doi.org/10.1007/s00894-025-06520-7openalex-snapshot
Computational mechanistic study on N-nitrosation reaction of secondary amines
inferred← citeshttps://doi.org/10.1007/s10118-019-2318-9openalex-snapshot
Mechanism of Janus Polymerization: A DFT Study
inferred← citeshttps://doi.org/10.1007/s10404-016-1797-zopenalex-snapshot
Hofmeister effect for electrokinetic transport at ordered DNA layers
inferred← citeshttps://doi.org/10.1007/s10541-005-0123-2openalex-snapshot
Study of the hydrogen bond in different orientations of adenine-thymine base pairs: An ab initio study
inferred← citeshttps://doi.org/10.1007/s10701-021-00480-7openalex-snapshot
Electron Charge Density: A Clue from Quantum Chemistry for Quantum Foundations
inferred← citeshttps://doi.org/10.1007/s10820-008-9111-3openalex-snapshot
Chemomechanics of complex materials: challenges and opportunities in predictive kinetic timescales
inferred← citeshttps://doi.org/10.1007/s10854-024-11946-5openalex-snapshot
Characterizing the molecules of methylene blue doped glycine magnesium chloride (MDGMC) semi-organic crystal in virtue of quantum computational and analytical approach for photonics
inferred← citeshttps://doi.org/10.1007/s10876-022-02335-1openalex-snapshot
Nanocluster of Aluminum Lattice via Organic Inhibitors Coating: A Study of Freundlich Adsorption
inferred← citeshttps://doi.org/10.1007/s10876-023-02436-5openalex-snapshot
In Silico-DFT Investigation of Nanocluster Alloys of Al-(Mg, Ge, Sn) Coated by Nitrogen Heterocyclic Carbenes as Corrosion Inhibitors
inferred← citeshttps://doi.org/10.1007/s10965-022-03347-1openalex-snapshot
Theoretical design, synthesis, characterization and solvatochromic studies and non-linear optical properties of poly[( 2,3,5,6- tetrafluorophenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine)] copolymer
inferred← citeshttps://doi.org/10.1007/s10967-024-09523-5openalex-snapshot
Recovery and DFT investigation of Zr(IV) from U–Zr aqueous solutions by bisdiglycolamide ligand
inferred← citeshttps://doi.org/10.1007/s10967-025-10256-2openalex-snapshot
Selective extraction of lanthanides (La, Nd, Eu and Dy) from uranium-containing acidic solution utilizing bisdiglycolamide ligand
inferred← citeshttps://doi.org/10.1007/s11082-020-02396-4openalex-snapshot
Theoretical investigation of the molecular structure, vibrational spectra, thermodynamic and nonlinear optical properties of 4, 5-dibromo-2, 7dinitro- fluorescein
inferred← citeshttps://doi.org/10.1007/s11082-023-05904-4openalex-snapshot
Synthesis and boosting the structural, optical and electronic characteristics of PS/SiC/In2O3 promising nanohybrid structures for tailored optoelectronics applications
inferred← citeshttps://doi.org/10.1007/s11090-025-10625-5openalex-snapshot
Pyrolysis of Methane by Thermal Plasma: A 30 + year Journey and Start of an Industrial Transition
inferred← citeshttps://doi.org/10.1007/s11144-018-1385-1openalex-snapshot
Industrial application of molecular computations on the dimerization of methylene diphenyl diisocyanate
inferred← citeshttps://doi.org/10.1007/s11172-024-4281-zopenalex-snapshot
Two-step synthesis of new fused systems based on [1,2,5]oxadiazolo[3,4-b]quinoxaline by a combination of the Scholl reaction and nucleophilic aromatic substitution of hydrogen (SNH)
inferred← citeshttps://doi.org/10.1007/s11224-006-9116-zopenalex-snapshot
Experimental and density functional studies on two structurally similar antipyrine derivatives: 4-(2-hydroxy-5-nitrobenzylidene-amino)-1,2-dihydro-1,5-dimethyl-2-phenylpyrazol-3-one and 4-(3-bromo-5-chloro-2-hydroxybenzylideneamino)-1,2-dihydro-1,5-dimethyl-2-phenylpyrazol-3-one
inferred← citeshttps://doi.org/10.1007/s11224-011-9895-8openalex-snapshot
Quantum investigation of non-bonded interaction between the B15N15 ring and BH2NBH2 (radical, cation, anion) systems: a nano molecularmotor
inferred← citeshttps://doi.org/10.1007/s11224-024-02296-3openalex-snapshot
DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde
inferred← citeshttps://doi.org/10.1007/s11426-007-0106-9openalex-snapshot
Ionic dissociations of chlorosulfonic acid in microsolvated clusters: A density functional theory and ab initio MO study
inferred← citeshttps://doi.org/10.1007/s11426-009-0017-zopenalex-snapshot
A new method for quick predicting the strength of intermolecular hydrogen bonds
inferred← citeshttps://doi.org/10.1007/s11434-011-4922-0openalex-snapshot
Effects of protonation and deprotonation on the reactivity of quinolone: A theoretical study
inferred← citeshttps://doi.org/10.1007/s11595-025-3214-5openalex-snapshot
First-principles Investigation of Heavy Metal Adsorption on C-lignin
inferred← citeshttps://doi.org/10.1007/s11664-022-10191-yopenalex-snapshot
Structural, Electronic, and UV–Vis Properties for Cd11-nZnnTe11with (n = 0,2–5,11) Nanostructures: A DFT and TDDFT Study
inferred← citeshttps://doi.org/10.1007/s11696-025-04407-8openalex-snapshot
Blue–red emissive π-conjugated push–pull derivatives: investigation of photophysical including AIE activity, electrochemical and theoretical properties
inferred← citeshttps://doi.org/10.1007/s11696-026-04689-6openalex-snapshot
Combined QSAR/QSPR, cluster modelling and docking studies of 1,3,4 oxadiazoles as anticancer drugs
inferred← citeshttps://doi.org/10.1007/s12039-017-1332-0openalex-snapshot
Regioselectivity in the hetero-Diels–Alder reactions of styrenes with 2-aza-1,3-butadiene: a DFT study
inferred← citeshttps://doi.org/10.1007/s12039-023-02183-0openalex-snapshot
Geometrical structure and stability of buckminsterfullerene complexes containing mono- and poly-atomic molecules
inferred← citeshttps://doi.org/10.1007/s12274-023-5761-4openalex-snapshot
Bifunctional fluoropyridinium-based cationic electrolyte additive for dendrite-free Li metal anode
inferred← citeshttps://doi.org/10.1007/s13361-015-1174-2openalex-snapshot
Base-Pairing Energies of Proton-Bound Dimers and Proton Affinities of 1-Methyl-5-Halocytosines: Implications for the Effects of Halogenation on the Stability of the DNAi-Motif
inferred← citeshttps://doi.org/10.1007/s13765-014-4163-4openalex-snapshot
Conversion of flavonoids and their conformation by NMR and DFT
inferred← citeshttps://doi.org/10.1007/s42341-020-00210-2openalex-snapshot
Structural, Spectroscopic, Electronic and Optical Properties of Novel Platinum Doped (PMMA/ZrO2) and (PMMA/Al2O3) Nanocomposites for Electronics Devices
inferred← citeshttps://doi.org/10.1007/s42452-020-2706-3openalex-snapshot
[Mo2O2S8]2− small molecule dimer as a basis for hydrogen evolution reaction (HER) catalyst materials
inferred← citeshttps://doi.org/10.1007/s43630-023-00463-9openalex-snapshot
Vitamin B6-based fluorescence chemosensor for selective detection of F− ions: design, synthesis, and characterization
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