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Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
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Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
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The 6-31B(d) Basis Set and the BMC-QCISD and BMC-CCSD Multicoefficient Correlation Methods
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Benchmarking of density functionals for the kinetics and thermodynamics of the hydrolysis of glycosidic bonds catalyzed by glycosidases
inferred← citeshttps://doi.org/10.1002/qua.25581openalex-snapshot
Mechanistic study on gold(I)‐catalyzed crosscoupling of diazo compounds: A DFT study
inferred← citeshttps://doi.org/10.1002/qua.25918openalex-snapshot
Theoretical scrutinization of nine benzoic acid dimers: Stability and energy decomposition analysis
inferred← citeshttps://doi.org/10.1002/qua.26249openalex-snapshot
Reagent addition sequence and equivalent in N‐heterocyclic carbene‐catalyzed nonpolar inversion enable conversion from aldimine to benzoxazole
inferred← citeshttps://doi.org/10.1002/qua.26379openalex-snapshot
Fitting elephants in the density functionals zoo: Statistical criteria for the evaluation of density functional theory methods as a suitable replacement for counting parameters
inferred← citeshttps://doi.org/10.1002/qua.26469openalex-snapshot
Catalytic activity of water molecules in gas‐phase glycine dimerization
inferred← citeshttps://doi.org/10.1002/qua.26478openalex-snapshot
The nonlinear optics property of heterodinuclear (Li and Na) sexipyridine helix: A density functional theory study
inferred← citeshttps://doi.org/10.1002/qua.26886openalex-snapshot
Accurate redox potentials for solvents in Li‐metal batteries and assessment of density functionals
inferred← citeshttps://doi.org/10.1002/qua.27349openalex-snapshot
TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction
inferred← citeshttps://doi.org/10.1002/qua.27516openalex-snapshot
Performance of Minnesota Functionals on Vibrational Frequency
inferred← citeshttps://doi.org/10.1002/slct.201601531openalex-snapshot
TfOH Catalyzed [3+2] Cycloaddition of Cyclopropane 1,1‐Diesters with Nitriles: A Density Functional Study
inferred← citeshttps://doi.org/10.1002/slct.201702104openalex-snapshot
A Combined Theoretical and FT‐IR Spectroscopy Study of a Hybrid Poly(furfuryl alcohol) – Lignin Material: Basic Chemistry of a Sustainable Wood Protection Method.
inferred← citeshttps://doi.org/10.1002/slct.201702291openalex-snapshot
Exploring Quantum Chemical Descriptors and Molecular Docking Approach for Designing Antagonist Search Model for the Glycine/NMDA Receptor Site
inferred← citeshttps://doi.org/10.1002/slct.201802267openalex-snapshot
A Computational Study on the 4‐Dimethylaminopyridine (DMAP)‐Catalyzed Regioselective [2+4] Cyclization of Allenic Ester with Cyclic Ketimine
inferred← citeshttps://doi.org/10.1002/slct.201903697openalex-snapshot
Theoretical Insight towards Mechanism, Role of NHC and DBU in the Synthesis of Substituted Quinolines
inferred← citeshttps://doi.org/10.1002/slct.202002811openalex-snapshot
Mechanistic Insights into the N‐Heterocyclic Carbene Catalyzed Synthesis of α,δ‐Diketones: A DFT Approach
inferred← citeshttps://doi.org/10.1002/slct.202301579openalex-snapshot
Mechanism and Thermochemistry of Radical Driven Partial Chain Oxidation of p‐Benzylphenol
inferred← citeshttps://doi.org/10.1002/slct.202304994openalex-snapshot
Determination of Standard Enthalpies of Formation of Organic Peroxides Using Calibration Dependencies
inferred← citeshttps://doi.org/10.1002/slct.202400553openalex-snapshot
Mechanism of Formation and Decomposition of C 6 H 5 (O 2 • )C(OH)C 6 H 4 OH
inferred← citeshttps://doi.org/10.1002/slct.202505572openalex-snapshot
2c─3e Bonded Radical Anions of Diaryl Dichalcogenides (S, Se, and Te): A Comparative Study of Structure, Stability, and Spectra
inferred← citeshttps://doi.org/10.1002/slct.74445openalex-snapshot
DFT Study of Hydrogen Dissociation on TM‐Zn 11 O 12 Single‐Atom Catalysts for Hydrogen Storage Applications: Role of First‐Row Transition Metal Doping
inferred← citeshttps://doi.org/10.1002/slct.74675openalex-snapshot
Planarity‐Controlled ESIPT Versus Cu(II) Coordination in a Hydroxyl‐Rich Schiff Base: Structural Modulation of Excited‐State and Emission Properties
inferred← citeshttps://doi.org/10.1002/sst3.70029openalex-snapshot
Combustion and Product Characteristics of Environmentally Friendly Flame Retardant 1,1,3,3,3‐Pentafluoropropene With Three Flammable Working Fluids
inferred← citeshttps://doi.org/10.1002/wcms.1124openalex-snapshot
Computational methods for contemporary carbene chemistry
inferred← citeshttps://doi.org/10.1002/wcms.1241openalex-snapshot
What can molecular simulation do for global warming?
inferred← citeshttps://doi.org/10.1002/wcms.1737openalex-snapshot
Good Practices in Database Generation for Benchmarking Density Functional Theory
inferred← citeshttps://doi.org/10.1002/wcms.8openalex-snapshot
Noncovalent interactions in biochemistry
inferred← citeshttps://doi.org/10.1007/978-1-61779-194-9_19openalex-snapshot
Modeling the MoFe Nitrogenase System with Broken Symmetry Density Functional Theory
inferred← citeshttps://doi.org/10.1007/978-3-030-34941-7_7openalex-snapshot
A Theoretical Study of the Preferred Reaction Mechanism Between Chloroacetic Acid and Thiourea
inferred← citeshttps://doi.org/10.1007/978-3-030-62226-8_2openalex-snapshot
Review: Simulation Models for Materials and Biomolecules
inferred← citeshttps://doi.org/10.1007/978-3-030-98373-4_4openalex-snapshot
The Elimination of the Holism-Reductionism Dichotomy Through the Analysis of Quantum Chemistry
inferred← citeshttps://doi.org/10.1007/978-3-319-01529-3_11openalex-snapshot
An Evaluation of Density Functional Theory for CO Adsorption on Pt(111)
inferred← citeshttps://doi.org/10.1007/978-3-319-26600-8_12openalex-snapshot
Synthesis of Atomically Precise Graphene-Based Nanostructures: A Simulation Point of View
inferred← citeshttps://doi.org/10.1007/978-3-319-30916-3_7openalex-snapshot
Density Functional Calculations
inferred← citeshttps://doi.org/10.1007/978-90-481-2853-2_2openalex-snapshot
Mathematical Formulation of the Fragment Molecular Orbital Method
inferred← citeshttps://doi.org/10.1007/978-90-481-3862-3_7openalex-snapshot
Density Functional Calculations
inferred← citeshttps://doi.org/10.1007/978-981-32-9139-3_7openalex-snapshot
Importance of Intersystem Crossing on Flammability Properties of Carbon Disulphide (CS2)
inferred← citeshttps://doi.org/10.1007/s00214-009-0542-zopenalex-snapshot
Influence of π-stacking on the N7 and O6 proton affinity of guanine
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/s00214-013-1341-0openalex-snapshot
The catalytic mechanism of intramolecular alkylation of α-diimine by rare earth complexes: a DFT study
inferred← citeshttps://doi.org/10.1007/s00214-013-1389-xopenalex-snapshot
Extension of the B3LYP–dispersion-correcting potential approach to the accurate treatment of both inter- and intra-molecular interactions
inferred← citeshttps://doi.org/10.1007/s00214-014-1490-9openalex-snapshot
Dispersion-corrected DFT study of methano and ethano bridged Wilcox torsion balances
inferred← citeshttps://doi.org/10.1007/s00214-014-1589-zopenalex-snapshot
On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules: a comparison to MP2(Full) calculation
inferred← citeshttps://doi.org/10.1007/s00214-017-2102-2openalex-snapshot
Aminolysis of a model carbamate insecticide: a theoretical reaction mechanism study of carbaryl via an isocyanate intermediate
inferred← citeshttps://doi.org/10.1007/s00214-017-2154-3openalex-snapshot
Assessment of DFT functionals for calculating intermolecular interaction of nitrogen-containing heterocyclic complexes
inferred← citeshttps://doi.org/10.1007/s00214-018-2301-5openalex-snapshot
Hydrolysis of an organophosphorus pesticide: a theoretical investigation of the reaction mechanism for acephate
inferred← citeshttps://doi.org/10.1007/s00214-019-2436-zopenalex-snapshot
Theoretical determination of the OH-initiated oxidation rate constants of $${\alpha ,\omega }$$-dialkoxyfluoropolyethers
inferred← citeshttps://doi.org/10.1007/s00214-019-2530-2openalex-snapshot
Reactivity and stability of ion pairs, dimers and tetramers versus solvent polarity: SNAr fluorination of 2-bromobenzonitrile with tetramethylammonium fluoride
inferred← citeshttps://doi.org/10.1007/s00214-019-2538-7openalex-snapshot
A valence bond perspective of the reaction force formalism
inferred← citeshttps://doi.org/10.1007/s00214-020-02698-6openalex-snapshot
Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study
inferred← citeshttps://doi.org/10.1007/s00214-022-02925-2openalex-snapshot
Hydrolysis of an organophosphorus pesticide: a computational reaction study on triazophos
inferred← citeshttps://doi.org/10.1007/s00214-025-03249-7openalex-snapshot
TD-DFT analysis of photoinduced distortions and vibronic absorption of the malachite green dye in aqueous solution
inferred← citeshttps://doi.org/10.1007/s00214-025-03259-5openalex-snapshot
Applying Gn-CEP methods and density functional theory to the pKa predictions of carboxylic acids in methanol
inferred← citeshttps://doi.org/10.1007/s00214-026-03317-6openalex-snapshot
Aminolysis and hydrolysis of profenofos: a computational study on the degradation mechanism of organophosphorus pesticide
inferred← citeshttps://doi.org/10.1007/s00706-016-1869-5openalex-snapshot
Dissecting the role of dispersion on the quantum topology phase diagram of monosaccharide isomers
inferred← citeshttps://doi.org/10.1007/s00706-018-2145-7openalex-snapshot
Kinetic and mechanistic insight into the formation of amphetamine using the Leuckart–Wallach reaction and interaction of the drug with GpC·CpG base-pair step of DNA: a DFT study
inferred← citeshttps://doi.org/10.1007/s00894-010-0934-yopenalex-snapshot
The influence of secondary interactions on complex stability and double proton transfer reaction in 2-[1H]-pyridone/2-hydroxypyridine dimers
inferred← citeshttps://doi.org/10.1007/s00894-011-1178-1openalex-snapshot
Proton transfer reaction and intermolecular interactions in associates of 2,5-dihydroxy-1,8-naphthyridine
inferred← citeshttps://doi.org/10.1007/s00894-011-1286-yopenalex-snapshot
A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages
inferred← citeshttps://doi.org/10.1007/s00894-014-2084-0openalex-snapshot
Structure and electronic properties of azadirachtin
inferred← citeshttps://doi.org/10.1007/s00894-015-2779-xopenalex-snapshot
Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study
inferred← citeshttps://doi.org/10.1007/s00894-017-3213-3openalex-snapshot
Evaluating Minnesota 2006 density functionals against some challenging problems in DFT
inferred← citeshttps://doi.org/10.1007/s00894-018-3805-6openalex-snapshot
Scavenging of hydroxyl, methoxy, and nitrogen dioxide free radicals by some methylated isoflavones
inferred← citeshttps://doi.org/10.1007/s00894-021-04737-wopenalex-snapshot
Scavenging of OH and OOH radicals by polyradicals of small polycyclic aromatic hydrocarbons
inferred← citeshttps://doi.org/10.1007/s00894-021-04782-5openalex-snapshot
Theoretical prediction on photoelectric and supramolecular properties of benzoquinone-tetrathiafulvalene macrocyclic molecules
inferred← citeshttps://doi.org/10.1007/s00894-021-04797-yopenalex-snapshot
Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO
inferred← citeshttps://doi.org/10.1007/s00894-022-05242-4openalex-snapshot
Formation of phosphorus monoxide through the $$\mathbf {P}(^{4}S)+\mathbf {O}_{\mathbf {2}}(^{3}\Sigma ^{-})\rightarrow \mathbf {O}(^{3}P)+\mathbf {PO}(^{2}\Pi )$$ reaction
inferred← citeshttps://doi.org/10.1007/s00894-023-05763-6openalex-snapshot
Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD–DFT calculations
inferred← citeshttps://doi.org/10.1007/s00894-024-05900-9openalex-snapshot
Mechanism of formation of p-benzylenephenol peroxide radical (p-PhC(O2•)HPhOH)
inferred← citeshttps://doi.org/10.1007/s00894-024-06046-4openalex-snapshot
Mechanism, thermochemistry, and kinetics of formation of PhC(O)H and HOPhC(O)H during unimolecular decomposition of P-PhC(O2•)HPhOH
inferred← citeshttps://doi.org/10.1007/s00894-024-06150-5openalex-snapshot
Non-covalent interactions and charge transfer in the CO$$_{2}$$ activation by low-valent group 14 complexes
inferred← citeshttps://doi.org/10.1007/s00894-025-06294-yopenalex-snapshot
Theoretical study by DFT and TD–DFT of NLO-active push–pull molecules composed of conjugated bridges based on cyclic rings: Titanol, Ferrol, Nickelol and Zinkol
inferred← citeshttps://doi.org/10.1007/s00894-025-06326-7openalex-snapshot
In-depth theoretical study on the impact of transition metals incorporation into the cavities of porphyrins considered conjugated bridges in NLO-active push–pull molecules: analysis by DFT, NBO, and TD–DFT
inferred← citeshttps://doi.org/10.1007/s00894-025-06370-3openalex-snapshot
Theoretical study of complexes based on lithium tetraamine and its fluorinated derivatives in interaction with Li−, Na−, and K− anions: study of static and dynamic NLO parameters by DFT
inferred← citeshttps://doi.org/10.1007/s00894-025-06445-1openalex-snapshot
DFT and TD–DFT study of push–pull molecules with extended conjugated bridges: theoretical insight into organometallic rings for the enhanced Nonlinear Optical (NLO) properties
inferred← citeshttps://doi.org/10.1007/s00894-026-06820-6openalex-snapshot
Mechanistic DFT investigation of the cycloaddition reaction of nitrones with allene–propargyl equilibria toward isoxazoline and isoxazolidine derivatives
inferred← citeshttps://doi.org/10.1007/s00894-026-06930-1openalex-snapshot
Revisiting chemical kinetics for H + CH4 → H2 + CH3 using variational transition state theory: comparison with global dynamics calculations
inferred← citeshttps://doi.org/10.1007/s10337-022-04220-5openalex-snapshot
Study on Gas Chromatography Retention Time Variation of Acetic Acid Combined with Quantum Chemical Calculation
inferred← citeshttps://doi.org/10.1007/s10698-012-9163-zopenalex-snapshot
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