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Atoms-in-Molecules Dual Parameter Analysis of Weak to Strong Interactions: Behaviors of Electronic Energy Densities versus Laplacian of Electron Densities at Bond Critical Points
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Theoretical investigation on interactions between coinage-metal and IIIA-atom
inferred← citeshttps://doi.org/10.1007/s00894-022-05342-1openalex-snapshot
A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies
inferred← citeshttps://doi.org/10.1007/s00894-026-06829-xopenalex-snapshot
Polarity‑controlled Lewis acid catalysis in the Diels–Alder reaction of cyclopentadiene and acrolein: a DFT and global electron density transfer (GEDT) analysis of BF3 and AlCl3
inferred← citeshttps://doi.org/10.1007/s10822-011-9474-5openalex-snapshot
Characterization of PDZ domain–peptide interactions using an integrated protocol of QM/MM, PB/SA, and CFEA analyses
inferred← citeshttps://doi.org/10.1007/s10876-012-0485-8openalex-snapshot
Structure, Electronic Properties and Interaction of MRn n + (n = 1–3, M = Cu, Ag and Au) Clusters: Ab Initio Calculations
inferred← citeshttps://doi.org/10.1007/s10876-014-0694-4openalex-snapshot
Electron Density Properties and Interaction: Quantum Chemical Topology Investigation on AuRn n 2+ (n = 1–6)
inferred← citeshttps://doi.org/10.1007/s10953-022-01206-7openalex-snapshot
Experimental and Theoretical Studies on the Interaction of Dopamine Hydrochloride with Nicotinic Acid
inferred← citeshttps://doi.org/10.1007/s10953-026-01563-7openalex-snapshot
Energetic and Non-covalent Interaction Insights in Host–Guest Chemistry: A Case Study of Metronidazole-β-Cyclodextrin Complex
inferred← citeshttps://doi.org/10.1007/s11224-012-9990-5openalex-snapshot
Quantum chemical topology investigation on structure, electronic properties and interaction of CuNg n + (n = 1–3, Ng = He, Ne)
inferred← citeshttps://doi.org/10.1007/s11224-013-0285-2openalex-snapshot
Chemical bond between Cu(II) and Rn: ab initio study of CuRn n 2+ (n = 1–6) by coupled cluster method
inferred← citeshttps://doi.org/10.1007/s11224-025-02581-9openalex-snapshot
Metal–metal interactions in trinuclear ruthenium-osmium clusters with bridging ligands: a QTAIM analysis
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/s11426-012-4660-4openalex-snapshot
Theoretical study of thiourea derivatives as chemosensors for fluoride and acetate anions
inferred← citeshttps://doi.org/10.1007/s12210-024-01228-xopenalex-snapshot
Structural-based analysis of sulfonamide derivatives: from solid states to acetolactate synthase enzyme interactions
inferred← citeshttps://doi.org/10.1007/s13738-026-03520-zopenalex-snapshot
Regorafenib and β-cyclodextrin complex: theoretical investigation using manual and automatic molecular docking approaches
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00070-2openalex-snapshot
Correlating Chemical Bonding With the Potential Energy Acting on One Electron in a Molecule
inferred← citeshttps://doi.org/10.1016/j.chemphys.2010.10.010openalex-snapshot
Theoretical study of chemosensor for fluoride and phosphate anions and optical properties of the derivatives of 2-(2-hydroxyphenyl)-1,3,4-oxadiazole
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2024.135449openalex-snapshot
A computational study of adsorption on activated carbons containing basic oxygenated surface groups of two priority organochlorine pesticides from water
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2013.08.018openalex-snapshot
Just an additional hydrogen bond can dramatically reduce the catalytic activity of Bacillus subtilis lipase A I12T mutant: An integration of computational modeling and experimental analysis
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.02.018openalex-snapshot
Theoretical study of coumarin derivatives as chemosensors for fluoride anion
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.08.040openalex-snapshot
Nature of the Te⋯N intramolecular interaction in organotellurium compounds. A theoretical investigation by NBO and AIM methods
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113960openalex-snapshot
Atoms in molecules theory, electrostatic potential surface and frontier molecular orbital analyses on water multimers and pyridine – Water hydrogen bonded complexes
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114797openalex-snapshot
Weakly bound mercury-noble gas adducts: Strength, range and nature of the interaction, spectroscopic and thermodynamical properties
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114957openalex-snapshot
A comprehensive molecular description of sertraline hydrochloride: From solid state to electronic structure
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115528openalex-snapshot
The QTAIM and ELF approaches to chemical bonding in chalcogen-bridging tetra-manganese carbonyl clusters: [E2Mn4(CO)12]2− (E = S, Se, Te)
inferred← citeshttps://doi.org/10.1016/j.comptc.2026.115923openalex-snapshot
Theoretical study on the ESIPT mechanism of dual proton-transfer-site 1-(trifluoroacetylamino) anthraquinones derivatives by -OH substitution position and solvent polarity
inferred← citeshttps://doi.org/10.1016/j.est.2024.115149openalex-snapshot
Monolayered π-d conjugated metal-2,3,5,6-tetraamino-1,4-benzoquinone coordination polymers as potential cathode materials for Li-ion batteries
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2017.11.152openalex-snapshot
On the covalence in H2AuX (X = F–I)
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2018.09.073openalex-snapshot
Behaviors and interactions of H2 absorption to CuRn+
inferred← citeshttps://doi.org/10.1016/j.jece.2020.104795openalex-snapshot
Activated carbon synthetized from Sargassum (sp) for adsorption of caffeine: Understanding the adsorption mechanism using molecular modeling
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2011.07.003openalex-snapshot
Theoretical study of thiazole derivatives as chemosensors for fluoride anion
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.02.008openalex-snapshot
Theoretical study of chlordecone and surface groups interaction in an activated carbon model under acidic and neutral conditions
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.02.012openalex-snapshot
Theoretical study on the interactions between chlordecone hydrate and acidic surface groups of activated carbon under basic pH conditions
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.04.006openalex-snapshot
Explaining the interactions between metaldehyde and acidic surface groups of activated carbon under different pH conditions
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127730openalex-snapshot
Removal of hazardous dye using a polysulfone-polyaniline composite membrane: A combined experimental and molecular modeling approach
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139230openalex-snapshot
DFT computational and mass spectrometry studies of intermolecular interaction of β-cyclodextrin with nifedipine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.141799openalex-snapshot
Copper(II) complexes with BIAN-based ligands: Synthesis, crystal structures, EPR spectra and DFT calculations
inferred← citeshttps://doi.org/10.1016/j.rechem.2026.103268openalex-snapshot
Predicting toxicity of triazole fungicide: A molecular-based insight into triadimefon and triadimenol
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.07.041openalex-snapshot
The nature of hydrogen bonds with divalent selenium compounds
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c02722openalex-snapshot
Which Type of Pincer Complex Is Thermodynamically More Stable? Understanding the Structures and Relative Bond Strengths of Group 10 Metal Complexes Supported by Benzene-Based PYCYP Pincer Ligands
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c03415openalex-snapshot
Can Silver(I) Act as a Hydrogen-Bond Acceptor? Spectroscopic and Computational Exploration of the Ag···H + Bonds in the Gas Phase and in Solvent
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01064openalex-snapshot
Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation Model
inferred← citeshttps://doi.org/10.1021/acs.joc.5b01794openalex-snapshot
Transannular E···E′ Interactions in Neutral, Radical Cationic, and Dicationic Forms of cyclo -[E(CH2CH2CH2)2E′] (E, E′ = S, Se, Te, and O) with Structural Feature: Dynamic and Static Behavior of E···E′ Elucidated by QTAIM Dual Functional Analysis
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b00667openalex-snapshot
Linear Four-Chalcogen Interactions in Radical Cationic and Dicationic Dimers of 1,5-(Dichalcogena)canes: Nature of the Interactions Elucidated by QTAIM Dual Functional Analysis with QC Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b04671openalex-snapshot
A Pseudohypervalent Sulfur Intermediate as an Oxidative Protective Mechanism in the Archaea Peroxiredoxin Enzyme ApTPx
inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00318openalex-snapshot
Reactivity of TerN(SiMe 3 )BiCl 2 —Synthesis of an Aminobismuthenium Cation and TerN(SiMe 3 )Bi(N 3 ) 2
inferred← citeshttps://doi.org/10.1021/acsomega.4c05742openalex-snapshot
Three Dihydroquinolin-4-one Derivatives as Potential Biodiesel Additives: From the Molecular Structure to Machine Learning Approach
inferred← citeshttps://doi.org/10.1021/acsomega.5c06680openalex-snapshot
Inclusion Complexation of Oxymetazoline Hydrochloride and Xylometazoline Hydrochloride with Cucurbit[n]urils ( N = 7, 8): Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1021/acsomega.5c09579openalex-snapshot
Integrating Molecular Modeling and Nanoemulsion Characterization for Ibuprofen
inferred← citeshttps://doi.org/10.1021/acsomega.9b03914openalex-snapshot
Relative Position and Relative Rotation in Supramolecular Systems through the Analysis of the Principal Axes of Inertia: Ferrocene/Cucurbit[7]uril and Ferrocenyl Azide/β-Cyclodextrin Case Studies
inferred← citeshttps://doi.org/10.1021/cs501707hopenalex-snapshot
Formation of a Stable Iminol Intermediate in the Redox Regulation Mechanism of Protein Tyrosine Phosphatase 1B (PTP1B)
inferred← citeshttps://doi.org/10.1021/ct100167wopenalex-snapshot
Halogen-Ionic Bridges: Do They Exist in the Biomolecular World?
inferred← citeshttps://doi.org/10.1021/ic2004563openalex-snapshot
Mechanisms of Reductive Eliminations in Square Planar Pd(II) Complexes: Nature of Eliminated Bonds and Role oftransInfluence
inferred← citeshttps://doi.org/10.1021/ic202047gopenalex-snapshot
Quantification of the Trans Influence in Hypervalent Iodine Complexes
inferred← citeshttps://doi.org/10.1021/je400207topenalex-snapshot
Levoglucosan: A Calorimetric, Thermodynamic, Spectroscopic, and Computational Investigation
inferred← citeshttps://doi.org/10.1021/jo900488ropenalex-snapshot
Evidence for Effective p(Z)−π(Ar) Conjugations (Z = S, Se, and Te, as Well as Z = O) in 9-(Arylchalcogenyl)triptycenes: Experimental and Theoretical Investigations
inferred← citeshttps://doi.org/10.1021/jp104278jopenalex-snapshot
Dynamic Behaviors of Interactions: Application of Normal Coordinates of Internal Vibrations to AIM Dual Functional Analysis
inferred← citeshttps://doi.org/10.1021/jp109278vopenalex-snapshot
Hexacoordinate Bonding and Aromaticity in Silicon Phthalocyanine
inferred← citeshttps://doi.org/10.1021/jp2044898openalex-snapshot
Dynamic and Static Behaviors of N–Z–N σ(3c–4e) (Z = S, Se, and Te) Interactions: Atoms-in-Molecules Dual Functional Analysis with High-Resolution X-ray Diffraction Determination of Electron Densities for 2-(2-Pyridylimino)-2H-1,2,4-thiadiazolo[2,3-a]pyridine
inferred← citeshttps://doi.org/10.1021/jp2056078openalex-snapshot
The Nature of the Interaction of Organoselenium Molecules with Diiodine
inferred← citeshttps://doi.org/10.1021/jp3079277openalex-snapshot
Nature of the Interaction between Natural and Size-Expanded Guanine with Gold Clusters: A Density Functional Theory Study
inferred← citeshttps://doi.org/10.1021/jp3095566openalex-snapshot
Role of dG/dwand dV/dwin AIM Analysis: An Approach to the Nature of Weak to Strong Interactions
inferred← citeshttps://doi.org/10.1021/jp3098928openalex-snapshot
Dynamic Behavior of Hydrogen Bonds fromPureClosed Shell to Shared Shell Interaction Regions Elucidated by AIM Dual Functional Analysis
inferred← citeshttps://doi.org/10.1021/jp312383fopenalex-snapshot
The Nature of the Interaction of Dimethylselenide with IIIA Group Element Compounds
inferred← citeshttps://doi.org/10.1021/jp410004xopenalex-snapshot
From 2-Hydroxypyridine to 4(3H)-Pyrimidinone: Computational Study on the Control of the Tautomeric Equilibrium
inferred← citeshttps://doi.org/10.1021/jp502468sopenalex-snapshot
Energetic Study of 4(3H)-Pyrimidinone: Aromaticity of Reactions, Hydrogen Bond Rules, and Support for an Anomeric Effect
inferred← citeshttps://doi.org/10.1021/jp903622aopenalex-snapshot
Polar Coordinate Representation ofHb(rc) versus (ℏ2/8m)▽2ρb(rc) at BCP in AIM Analysis: Classification and Evaluation of Weak to Strong Interactions
inferred← citeshttps://doi.org/10.1021/jp911990gopenalex-snapshot
A Preliminary Investigation of the Additivity of π−π or π+−π Stacking and T-Shaped Interactions between Natural or Damaged DNA Nucleobases and Histidine
inferred← citeshttps://doi.org/10.1038/s41467-019-09625-9openalex-snapshot
1H NMR is not a proof of hydrogen bonds in transition metal complexes
inferred← citeshttps://doi.org/10.1038/s41467-025-62191-1openalex-snapshot
A non-metal-to-metal I+−Ag+ coordination bond
inferred← citeshttps://doi.org/10.1038/s41598-017-14094-5openalex-snapshot
Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution
inferred← citeshttps://doi.org/10.1039/b823267aopenalex-snapshot
Intramolecular apical Metal–H–Csp3 interaction in molybdenum and silver complexes
inferred← citeshttps://doi.org/10.1039/c0dt01640copenalex-snapshot
The low spin CoII fragment with homoleptic 1,10-phenanthroline ligands: synthesis, structures, DFT investigations, and magnetic properties
inferred← citeshttps://doi.org/10.1039/c4cp01775gopenalex-snapshot
Significant evidence of C⋯O and C⋯C long-range contacts in several heterodimeric complexes of CO with CH 3 –X, should one refer to them as carbon and dicarbon bonds!
inferred← citeshttps://doi.org/10.1039/c4cp02500hopenalex-snapshot
The effect of fluorine substitution in alcohol–amine complexes
inferred← citeshttps://doi.org/10.1039/c4ob01582gopenalex-snapshot
Thiophene-benzoquinones: synthesis, crystal structures and preliminary coordination chemistry of derived anilate ligands
inferred← citeshttps://doi.org/10.1039/c4ra13276aopenalex-snapshot
Dynamic and static behavior of the E–E′ bonds (E, E′ = S and Se) in cystine and derivatives, elucidated by AIM dual functional analysis
inferred← citeshttps://doi.org/10.1039/c5cp04885kopenalex-snapshot
Dynamic and static behavior of hydrogen bonds of the X–H⋯π type (X = F, Cl, Br, I, RO and RR′N; R, R′ = H or Me) in the benzene π-system, elucidated by QTAIM dual functional analysis
inferred← citeshttps://doi.org/10.1039/c5cp06062aopenalex-snapshot
Dynamic and static behavior of the H⋯π and E⋯π interactions in EH 2 adducts of benzene π-system (E = O, S, Se and Te), elucidated by QTAIM dual functional analysis
inferred← citeshttps://doi.org/10.1039/c5ra00131eopenalex-snapshot
On the properties of Au 2 P 3 z (z = −1, 0, +1): analysis of geometry, interaction, and electron density
inferred← citeshttps://doi.org/10.1039/c6dt03786kopenalex-snapshot
Redox trends in cyclometalated palladium( ii ) complexes
inferred← citeshttps://doi.org/10.1039/c6ra04738fopenalex-snapshot
Quantum chemical calculations with the AIM approach applied to the π-interactions between hydrogen chalcogenides and naphthalene
inferred← citeshttps://doi.org/10.1039/c6ra17767kopenalex-snapshot
Nature of S 2 Se 2 σ(4c–6e) at naphthalene 1,8-positions and models, elucidated by QTAIM dual functional analysis
inferred← citeshttps://doi.org/10.1039/c7cp02303kopenalex-snapshot
New insights into the solubility of graphene oxide in water and alcohols
inferred← citeshttps://doi.org/10.1039/c7dt00329copenalex-snapshot
Gold setting the “gold standard” among transition metals as a hydrogen bond acceptor – a theoretical investigation
inferred← citeshttps://doi.org/10.1039/c7ra04224hopenalex-snapshot
Behavior of interactions between hydrogen chalcogenides and an anthracene π-system elucidated by QTAIM dual functional analysis with QC calculations
inferred← citeshttps://doi.org/10.1039/c7ra13636fopenalex-snapshot
High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC 10 H 6 )SS(C 10 H 6 SPh-8′)-1′ with the QTAIM approach: evidence for S 4 σ(4c–6e) at the naphthalene peri -positions
inferred← citeshttps://doi.org/10.1039/c8cp00865eopenalex-snapshot
How does the total charge and isomerism influence the Ru–NO ammine complexes?
inferred← citeshttps://doi.org/10.1039/c8nj01510dopenalex-snapshot
Ligand-driven formation of halogen bonds involving Au( i ) complexes
inferred← citeshttps://doi.org/10.1039/c8ra01862fopenalex-snapshot
Behaviour of the XH-*-π and YX-*-π interactions (X, Y = F, Cl, Br and I) in the coronene π-system, as elucidated by QTAIM dual functional analysis with QC calculations
inferred← citeshttps://doi.org/10.1039/c9cp03881gopenalex-snapshot
A new strategy to generate super and hyper acids with simple organic molecules exploiting σ-hole interaction
inferred← citeshttps://doi.org/10.1039/c9dt00577copenalex-snapshot
Pentamethylcyclopentadienyl ruthenium “pogo stick” complexes with nitrogen donor ligands
inferred← citeshttps://doi.org/10.1039/c9nj02198aopenalex-snapshot
Nature of the E⋯E′ interactions (E, E′ = O, S, Se, and Te) at naphthalene 1,8-positions with fine details of the structures: experimental and theoretical investigations
inferred← citeshttps://doi.org/10.1039/c9ra01788gopenalex-snapshot
Nature of intramolecular O–H⋯π interactions as elucidated by QTAIM dual functional analysis with QC calculations
inferred← citeshttps://doi.org/10.1039/c9ra04431kopenalex-snapshot
Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins
inferred← citeshttps://doi.org/10.1039/c9ra09022copenalex-snapshot
The nature of G⋯E–Y σ(3c–4e) in o -Me n GCH 2 C 6 H 4 EY (Me n G = Me 2 N and MeE; E = O, S, Se and Te; Y = F, Cl, Br, EMe and Me) with contributions from CT and compliance constants in noncovalent G⋯E interactions
inferred← citeshttps://doi.org/10.1039/d0qo00573hopenalex-snapshot
Nickel-catalyzed hydroalkenylation of styrene with phenylpropanal: theoretical studies on the mechanism, regioselectivity, and role of phenylboronic acid
inferred← citeshttps://doi.org/10.1039/d0ra01357aopenalex-snapshot
Intrinsic dynamic and static nature of each HB in the multi-HBs between nucleobase pairs and its behavior, elucidated with QTAIM dual functional analysis and QC calculations
inferred← citeshttps://doi.org/10.1039/d2ra07457eopenalex-snapshot
Bond-bending isomerism and metallophilicity in metal–halogen anions (Cu,Ag,Au) 2 X 3 − , X = F, Cl, Br, I, At
inferred← citeshttps://doi.org/10.1039/d3sc05269aopenalex-snapshot
The electron density: a fidelity witness for quantum computation
inferred← citeshttps://doi.org/10.1039/d5nj03176aopenalex-snapshot
Synergetic effect of atomic electronegativity, substitution position and solvent polarity on the ESIPT process of 1-(trifluoroacetylamino)anthraquinone derivatives: a DFT study
inferred← citeshttps://doi.org/10.1039/d6cc04700aopenalex-snapshot
Convergent C–H⋯[Rh]⋯H–C hydrogen-bonding
inferred← citeshttps://doi.org/10.1063/1.4750475openalex-snapshot
Interaction between coinage metal cations M(II) and Xe: CCSD(T) study of MXen2+(M = Cu, Ag, and Au, n = 1–6)
inferred← citeshttps://doi.org/10.1063/1674-0068/cjcp2110182openalex-snapshot
Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF2
inferred← citeshttps://doi.org/10.1080/00268976.2013.807366openalex-snapshot
Chemical origin of C–O blue shift and nature of Cu+…C bonding in non-classical copper carbonyl Cu+(CO)n(n= 1–8) complexes
inferred← citeshttps://doi.org/10.1080/00268976.2017.1303206openalex-snapshot
On the covalence in coinage-metal halides M3X3(M = Cu, Ag and Au, X = F – I)
inferred← citeshttps://doi.org/10.1080/00268976.2017.1350293openalex-snapshot
Stabilities and interactions of CuRnX and XCuRn (X = F – I): ab initio calculations
inferred← citeshttps://doi.org/10.1080/00268976.2024.2317451openalex-snapshot
Exploring the photophysical properties of flavone-based dyes as an anti-angiogenic agent and with fluorescence emission in the near-infrared (NIR) region: a TD-DFT study
inferred← citeshttps://doi.org/10.1080/00268976.2024.2376212openalex-snapshot
Fine-tuning the photophysical properties of Imidazo[1,2-a]pyridine-based dyes by the change in substituent and solvent media: DFT and TD-DFT studies
inferred← citeshttps://doi.org/10.1080/00268976.2025.2478202openalex-snapshot
Analysis of the nature of the hydrogen bonding and cooperative effect in acid-water clusters from a theoretical perspective
inferred← citeshttps://doi.org/10.1088/1402-4896/acaa72openalex-snapshot
Energy property and covalency of H2S···X (X = N2, CO, CS and SiO) hydrogen bond
inferred← citeshttps://doi.org/10.1088/1402-4896/ae6bd4openalex-snapshot
Hydrogen bonds between coinage metal molecules and HX monomers
inferred← citeshttps://doi.org/10.1088/2053-1591/3/11/115702openalex-snapshot
Electron density properties and metallophilic interactions of coinage metal halides M2X2(M = Cu, Ag and Au, X = F–I):Ab initiocalculation
inferred← citeshttps://doi.org/10.1107/s205252061700364xopenalex-snapshot
Nature ofE2X2σ(4c–6e) of theX---E—E---Xtype at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01314.xopenalex-snapshot
Characterization of Diverse Non‐covalent Interactions Associated with Protein Acetylation
inferred← citeshttps://doi.org/10.1134/s0036024422100338openalex-snapshot
Experimental and Theoretical Study on the Interactions between Dopamine Hydrochloride and Vitamin B6 Hydrochloride
inferred← citeshttps://doi.org/10.1139/v10-155openalex-snapshot
Computational study of proper and improper hydrogen bonding in methanol complexes
inferred← citeshttps://doi.org/10.1140/epjd/e2011-20124-2openalex-snapshot
Nature of M-Ng interaction in the MNg 4 2+ (M = Cu, Ag and Au; Ng = He and Ne) molecules: ab initio calculations
inferred← citeshttps://doi.org/10.1140/epjd/e2013-40033-6openalex-snapshot
Noble gas-coinage metal interactions of (AuRn+)n (n = 1–3) series: ab initio calculations
inferred← citeshttps://doi.org/10.1140/epjd/e2019-100079-6openalex-snapshot
Theoretical investigation on interactions of H2 absorption to CuXe cations I and II
inferred← citeshttps://doi.org/10.1140/epjp/s13360-025-06169-4openalex-snapshot
Covalency and energy properties of inter-molecular interaction between ozone and N2, CO monomers
inferred← citeshttps://doi.org/10.1142/s2737416524500108openalex-snapshot
Theoretical Exploration of the Antioxidant Activity, Chemopreventive, and Antineoplastic Potentials of Molecules Present in Morinda lucida, Momordica charantia, and Vernonanthura polyanthes
inferred← citeshttps://doi.org/10.1155/2020/2901439openalex-snapshot
Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations
inferred← citeshttps://doi.org/10.11606/t.59.2009.tde-02062010-075318openalex-snapshot
A utilização da química computacional em processos químicos relacionados à ionização por electrospray
inferred← citeshttps://doi.org/10.11606/t.59.2017.tde-08062017-141410openalex-snapshot
Computational study of ruthenium-nitrosyl compounds
inferred← citeshttps://doi.org/10.1246/bcsj.20110377openalex-snapshot
Applications of Normal Coordinates of Internal Vibrations to Generate Perturbed Structures: Dynamic Behavior of Weak to Strong Interactions Elucidated by Atoms-in-Molecules Dual Functional Analysis
inferred← citeshttps://doi.org/10.1246/bcsj.20180186openalex-snapshot
Behavior of Multi-HBs in Acetic Acid Dimer and Related Species: QTAIM Dual Functional Analysis Employing Perturbed Structures Generated Using Coordinates from Compliance Force Constants
inferred← citeshttps://doi.org/10.1246/bcsj.82.712openalex-snapshot
How Are Non-Bonded G···Z (Z = O, S, and Se) Distances at Benzene 1,2-, Naphthalene 1,8-, and Anthracene 1,8,9-Positions Controlled? An Approach to Causality in Weak Interactions
inferred← citeshttps://doi.org/10.1557/s43577-025-00874-2openalex-snapshot
Metal cross-linking of helical oligoamide nanorods serves as platform for hierarchical nanofibers
inferred← citeshttps://doi.org/10.21123/bsj.2023.7428openalex-snapshot
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1244542/v1openalex-snapshot
Theoretical study on the nature of Gold-X(IVA) interaction
inferred← citeshttps://doi.org/10.2139/ssrn.4868374openalex-snapshot
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inferred← citeshttps://doi.org/10.2166/wst.2024.104openalex-snapshot
Impact of PVC microplastics in photodynamic inactivation of Staphylococcus aureus and MRSA
inferred← citeshttps://doi.org/10.22036/pcr.2016.11619openalex-snapshot
The Nature of Halogen Bonds in (N∙∙∙X∙∙∙N) + Complexes: A Theoretical Study
inferred← citeshttps://doi.org/10.22226/2410-3535-2022-4-316-320openalex-snapshot
The adsorption modeling of bisphenol A derivatives on the surface of carbon materials
inferred← citeshttps://doi.org/10.24820/ark.5550190.p011.883openalex-snapshot
Proposal of pseudo-intrinsic dynamic nature of interactions: simple methods to generate the perturbed structures and to analyze for the prediction of the nature of high reliability, with the applications
inferred← citeshttps://doi.org/10.3390/chemistry6040035openalex-snapshot
Photodynamic Action of Synthetic Curcuminoids against Staphylococcus aureus: Experimental and Computational Evaluation
inferred← citeshttps://doi.org/10.3390/ijms130910986openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/ma15082896openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/magnetochemistry9010024openalex-snapshot
Relativistic Effects from Heavy Main Group p-Elements on the NMR Chemical Shifts of Light Atoms: From Pioneering Studies to Recent Advances
inferred← citeshttps://doi.org/10.3390/molecules17067266openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/molecules23020443openalex-snapshot
Behavior of the E–E’ Bonds (E, E’ = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach
inferred← citeshttps://doi.org/10.3390/molecules26226969openalex-snapshot
Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study
inferred← citeshttps://doi.org/10.3390/molecules28010263openalex-snapshot
Dihydrogen Bonding—Seen through the Eyes of Vibrational Spectroscopy
inferred← citeshttps://doi.org/10.3390/molecules28104219openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/nano12030321openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/ph18030410openalex-snapshot
Computational Insights into the Antioxidant Activity of Luteolin: Density Functional Theory Analysis and Docking in Cytochrome P450 17A1
inferred← citeshttps://doi.org/10.36329/jkcm/2023/v2.i10.12211openalex-snapshot
The Theoretical Investigation by QTAIM Approach to Chemical Bonding of a Di-Rhenium Bis(Triphenylphosphine) Carbonyl Cluster Containing Sulfuric and Hydrido Bridge: [Re2(CO)6(μ-S)(μ-H)(PPh3)2]
inferred← citeshttps://doi.org/10.5059/yukigoseikyokaishi.73.39openalex-snapshot
Basic Concept and Applications of AIM Dual Functional Analysis: For Better Understanding and Explanation of Experimental Results Related to Interactions
inferred← citeshttps://doi.org/10.70675/1de0ab2dzf219z49a3z8393z4cd6390a5847openalex-snapshot
Modélisation moléculaire des interactions des pesticides organochlorés avec le charbon actif fonctionnalisé
inferred← citeshttps://doi.org/10.70675/25bd4558zedc1z4599za0bfz57267827acf8openalex-snapshot
Optimisation des conditions d'élaboration de charbon actifs à partir de biomasse (Sargassum sp. et Galaba Calophilum L.) pour l'adsorption et la dégradation de polluants émergents.
inferred← citeshttps://doi.org/10.70675/3ef51d50ze9f6z40c9za8cezb2a5d5a2bc50openalex-snapshot
Molecular design for catalytic activities of helical chiral oligoureas
inferred← citeshttps://doi.org/10.70675/a116cf18z318ez4ccfz8e80z64f8dc98e765openalex-snapshot
Bidentate ligands in gold chemistry : from stabilization of reactive species to catalysis
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