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Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method
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inferred← citeshttps://doi.org/10.1007/s11356-020-07862-wopenalex-snapshot
Guest-host complexes of 1-iodochlordecone and β-1-iodo-pentachlorocyclohexane with cyclodextrins as radiotracers of organochlorine pesticides in polluted water
inferred← citeshttps://doi.org/10.1007/s11426-019-9670-2openalex-snapshot
Altering alkyl-chains branching positions for boosting the performance of small-molecule acceptors for highly efficient nonfullerene organic solar cells
inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00007-4openalex-snapshot
A Comprehensive Overview of the DFT-D3 London-Dispersion Correction
inferred← citeshttps://doi.org/10.1016/b978-0-323-90049-2.00016-0openalex-snapshot
Semiempirical quantum mechanical methods
inferred← citeshttps://doi.org/10.1016/b978-0-443-18977-7.00015-9openalex-snapshot
Density functional–based tight binding
inferred← citeshttps://doi.org/10.1016/b978-0-444-63683-6.00020-4openalex-snapshot
Computational Tools for the Study of Biomolecules
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2015.06.003openalex-snapshot
A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2017.04.004openalex-snapshot
Computational Biochemistry—Enzyme Mechanisms Explored
inferred← citeshttps://doi.org/10.1016/bs.arcc.2017.06.004openalex-snapshot
Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance
inferred← citeshttps://doi.org/10.1016/j.apsusc.2019.04.269openalex-snapshot
Utilization of carbon dots from jackfruit for real-time sensing of acetone vapor and understanding the electronic and interfacial interactions using density functional theory
inferred← citeshttps://doi.org/10.1016/j.apsusc.2023.156546openalex-snapshot
Improved surface flashover voltage of epoxy following polythiourea-assisted coating with high gas adsorption ability
inferred← citeshttps://doi.org/10.1016/j.bbagen.2018.08.018openalex-snapshot
Supramolecular zippers elicit interbilayer adhesion of membranes producing cell death
inferred← citeshttps://doi.org/10.1016/j.biopha.2021.111764openalex-snapshot
Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.11.061openalex-snapshot
A simple and efficient dispersion correction to the Hartree–Fock theory (3): A comprehensive performance comparison of HF-Dtq with MP2 and DFT-Ds
inferred← citeshttps://doi.org/10.1016/j.bpj.2025.06.019openalex-snapshot
Recent advances in machine learning and coarse-grained potentials for biomolecular simulations
inferred← citeshttps://doi.org/10.1016/j.carres.2020.108134openalex-snapshot
The effect of the degree of substitution on the solubility of cellulose acetoacetates in water: A molecular dynamics simulation and density functional theory study
inferred← citeshttps://doi.org/10.1016/j.cbi.2023.110357openalex-snapshot
Antioxidant activity and enzymatic of lichen substances: A study based on cyclic voltammetry and theoretical
inferred← citeshttps://doi.org/10.1016/j.cclet.2022.108052openalex-snapshot
Ultrathin two-dimensional porphyrinic metal-organic framework nanosheets induced by the axial aryl substituent
inferred← citeshttps://doi.org/10.1016/j.cej.2023.142881openalex-snapshot
Biphasic lignocellulose fractionation for staged production of cellulose nanofibers and reactive lignin nanospheres: A comparative study on their microstructures and effects as chitosan film reinforcing
inferred← citeshttps://doi.org/10.1016/j.cej.2024.153952openalex-snapshot
Fully upgrade lignocellulose into high-valued nanomaterials and chemicals through one-pot treatment by bio-acid tailored deep eutectic solvents
inferred← citeshttps://doi.org/10.1016/j.chemphys.2024.112483openalex-snapshot
Nature of host–guest interaction of cyclic alcohols in β-Cyclodextrin: A molecular view of its structural features
inferred← citeshttps://doi.org/10.1016/j.chemphys.2026.113472openalex-snapshot
Deciphering the conformational preferences of selenocystine: The crucial role of noncovalent interactions
inferred← citeshttps://doi.org/10.1016/j.chemphyslip.2016.12.004openalex-snapshot
Distributions of therapeutically promising neurosteroids in cellular membranes
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.08.022openalex-snapshot
Computational determination of ring opening polymerization reaction mechanism of α-angelica lactone
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113938openalex-snapshot
Towards pharmaceutical protein stabilization: DFT and statistical learning studies on non-enzymatic peptide hydrolysis degradation mechanisms
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.02.069openalex-snapshot
On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions
inferred← citeshttps://doi.org/10.1016/j.cplett.2016.01.059openalex-snapshot
Contrasting mechanisms for CO2 absorption and regeneration processes in aqueous amine solutions: Insights from density-functional tight-binding molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.cplett.2019.01.027openalex-snapshot
Adjusting dispersion parameters for the density-functional tight-binding description of molecular crystals
inferred← citeshttps://doi.org/10.1016/j.csbj.2015.02.004openalex-snapshot
Enhanced semiempirical QM methods for biomolecular interactions
inferred← citeshttps://doi.org/10.1016/j.dyepig.2016.06.030openalex-snapshot
Supramolecular FRET modulation by pseudorotaxane formation of a ditopic stilbazolium dye and carboxylato-pillar[5]arene
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.10.043openalex-snapshot
Malonate-based inhibitors of mammalian serine racemase: Kinetic characterization and structure-based computational study
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.05.049openalex-snapshot
Induction of Rare Conformation of Oligosaccharide by Binding to Calcium-dependent Bacterial Lectin: X-ray Crystallography and Modelling Study
inferred← citeshttps://doi.org/10.1016/j.electacta.2018.09.126openalex-snapshot
Semi-empirical methods in RedOx potential calculations of substituted aromatic compounds: Parameterizations, solvation models, approximation by frontier molecular orbital energies
inferred← citeshttps://doi.org/10.1016/j.energy.2025.135520openalex-snapshot
Surfactant-aided acid glycerol pretreatment of sugarcane bagasse: Dual benefits of substrate and lignin modifications for improved enzymatic hydrolysis
inferred← citeshttps://doi.org/10.1016/j.eurpolymj.2018.04.016openalex-snapshot
Melt stabilization of PE with natural antioxidants: Comparison of rutin and quercetin
inferred← citeshttps://doi.org/10.1016/j.ica.2018.08.031openalex-snapshot
Further insights into ruthenium(II) piano-stool complexes with N-alkyl imidazoles
inferred← citeshttps://doi.org/10.1016/j.ijadhadh.2026.104348openalex-snapshot
Interfacial interactions of nonionic and ionic forms of poly(acrylic acid) and polyethyleneimine with activated biocarbon surface – molecular modeling
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2023.125905openalex-snapshot
Hexahelicene DNA-binding: Minor groove selectivity, semi-intercalation and chiral recognition
inferred← citeshttps://doi.org/10.1016/j.jbc.2024.107736openalex-snapshot
Characterization of lignin-degrading enzyme PmdC, which catalyzes a key step in the synthesis of polymer precursor 2-pyrone-4,6-dicarboxylic acid
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2014.02.002openalex-snapshot
Quadrupolar D-π-A-π-D chromophores with central tetrafluorobenzene acceptor and two peripheral N,N-dimethylamino and methoxy donors
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2020.111256openalex-snapshot
Synthesis, characterization, HSA/DNA interactions and antitumor activity of new [Ru(η6-p-cymene)Cl2(L)] complexes
inferred← citeshttps://doi.org/10.1016/j.jmgm.2014.05.004openalex-snapshot
Theoretical study of γ-hexachlorocyclohexane and β-hexachlorocyclohexane isomers interaction with surface groups of activated carbon model
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.10.007openalex-snapshot
New generation of docking programs: Supercomputer validation of force fields and quantum-chemical methods for docking
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.03.017openalex-snapshot
New factor Xa inhibitors based on 1,2,3,4-tetrahydroquinoline developed by molecular modelling
inferred← citeshttps://doi.org/10.1016/j.jmgm.2022.108191openalex-snapshot
A mutation increases the specificity to plant compounds in an insect chemosensory protein
inferred← citeshttps://doi.org/10.1016/j.jssc.2014.07.036openalex-snapshot
2D to 3D transition of polymeric carbon nitride nanosheets
inferred← citeshttps://doi.org/10.1016/j.matlet.2025.139816openalex-snapshot
Design and synthesis of novel hybrid 1,5-Naphthyridines: DFT, MOPAC-PM6, docking with SARS-CoV-2 ACE2-RBD complex, and anticancer appraisal
inferred← citeshttps://doi.org/10.1016/j.mcat.2017.09.031openalex-snapshot
Metal-catalyzed rearrangement of allenylsulfides to furan: A theoretical mechanistic approach
inferred← citeshttps://doi.org/10.1016/j.memsci.2019.117728openalex-snapshot
Separation of racemic compound by nanofibrous composite membranes with chiral selector
inferred← citeshttps://doi.org/10.1016/j.memsci.2020.117835openalex-snapshot
Osmotic pressure as driving force for recovering ionic liquids from aqueous solutions
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.03.029openalex-snapshot
Host-guest interaction between tyrosine and β-cyclodextrin: Molecular modeling and nuclear studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113869openalex-snapshot
Treatment of adsorption of dioxane by using SiCNT toward efficient remediation of refractory organic contaminants from wastewater: DFT and DFTB-MD simulations
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117946openalex-snapshot
Removal of nafcillin sodium monohydrate from aqueous solution by hydrogels containing nanocellulose: An experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121211openalex-snapshot
Exploring the adsorption behavior of pyrazinamide on the surface of X12Y12(X = B, Al; Y = N, P) nanocages: A in-silico study
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122505openalex-snapshot
What the anion tells us about the structure of tetrabutylammonium salt/phenol-based deep eutectic solvents? A combined infrared spectroscopic and DFT study
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.molstruc.2012.07.013openalex-snapshot
A structural study of the intermolecular interactions of tyramine in the solid state and in solution
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.08.037openalex-snapshot
On the structure of transition metals complexes with the new tridentate dye of thiazole series: Theoretical and experimental studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.08.063openalex-snapshot
Structure, thermodynamic and electronic properties of carbon-nitrogen cubanes and protonated polynitrogen cations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127517openalex-snapshot
Prediction of correct intermolecular interactions in host-guest systems involving cyclodextrins
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134444openalex-snapshot
Spectroscopic and molecular simulation studies on the interaction of imazaquin herbicide with cucurbiturils (n = 6–8)
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144055openalex-snapshot
Experimental and theoretical analyses of the structural composition and supramolecular structures of selenoureas: Evaluating antioxidant activity
inferred← citeshttps://doi.org/10.1016/j.poly.2018.08.075openalex-snapshot
Rhodium(III) in a cage of the 1,3-propanediamine-N,N,N′-triacetate chelate: X-ray structure, solution equilibria, computational study and biological behavior
inferred← citeshttps://doi.org/10.1016/j.radphyschem.2020.109166openalex-snapshot
Theoretical study of the formation of C18H and C18H2 molecules by low energy irradiation with atomic and molecular hydrogen
inferred← citeshttps://doi.org/10.1016/j.sbi.2021.07.004openalex-snapshot
Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins
inferred← citeshttps://doi.org/10.1016/j.steroids.2016.08.010openalex-snapshot
Physicochemical and biological properties of novel amide-based steroidal inhibitors of NMDA receptors
inferred← citeshttps://doi.org/10.1016/j.talanta.2024.126433openalex-snapshot
SERS as a tool for determination of structurally related compounds: The case of sulfanilamide class antibiotics
inferred← citeshttps://doi.org/10.1016/j.tet.2017.03.071openalex-snapshot
Enantiomerically pure tetraphenylene-based homochiral macrocyclic tetramer and its recognition property towards C76 fullerene
inferred← citeshttps://doi.org/10.1016/j.tet.2025.134807openalex-snapshot
Synthesis of very large cavitand-based bimolecular capsules
inferred← citeshttps://doi.org/10.1016/j.trac.2023.116977openalex-snapshot
Decisive role of electronic structure in electroanalysis for sensing materials: Insights from density functional theory
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6c01241openalex-snapshot
Dual-Attention Graph Neural Network Capturing Intramolecular Noncovalent Interactions for Precise Prediction of Bond Dissociation Energies in Organic Optoelectronic Materials
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c00168openalex-snapshot
Neutral Peptides in the Gas Phase: Conformation and Aggregation Issues
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00864openalex-snapshot
Carbon Nanodots from an In Silico Perspective
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00526openalex-snapshot
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00560openalex-snapshot
Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00584openalex-snapshot
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00630openalex-snapshot
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.7b01024openalex-snapshot
A Weakly Coordinating Anion Substantially Enhances Carbon Dioxide Fixation by Calcium and Barium Salts
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c04333openalex-snapshot
Light-Emitting Coordination Polymers: Stimuli-Responsive Gels, PMMA-Based Composite Films, and UV-Shielding
inferred← citeshttps://doi.org/10.1021/acs.jafc.1c03774openalex-snapshot
Extraction of Noncondensed Lignin from Poplar Sawdusts with p -Toluenesulfonic Acid and Ethanol
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00740openalex-snapshot
PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00656openalex-snapshot
Minimal Basis Set Hartree–Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00757openalex-snapshot
ULYSSES : An Efficient and Easy to Use Semiempirical Library for C++
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