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Cooperativity in Hydrogen-Bonded Interactions: Ab Initio and “Atoms in Molecules” Analyses
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Insight into detailed mechanism of the atmospheric reaction of imidogen with hydroxyl: a computational study
inferred← citeshttps://doi.org/10.1007/s11224-013-0365-3openalex-snapshot
Towards insight into properties and stabilities of complexes of ozone with CO2, CS2 and SCO species
inferred← citeshttps://doi.org/10.1007/s11224-013-0388-9openalex-snapshot
A computational study of the non-covalent bindings in complexes pairing sulfur tetroxide (SO4(C2V)) with the nitrous oxide (NNO)
inferred← citeshttps://doi.org/10.1007/s11224-014-0392-8openalex-snapshot
A theoretical evidence for mutual influence between S···N(C) and hydrogen/lithium/halogen bonds: competition and interplay between π-hole and σ-hole interactions
inferred← citeshttps://doi.org/10.1007/s11224-014-0472-9openalex-snapshot
Structures and stabilities of asymmetrical dimer radical cation systems (AH3–H2O)+ (A=N, P, As)
inferred← citeshttps://doi.org/10.1007/s11224-014-0477-4openalex-snapshot
Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)2–8 and (OCSe)2–8
inferred← citeshttps://doi.org/10.1007/s11224-015-0562-3openalex-snapshot
RAHB concept and σ-skeleton in some oximes of 3-hydroxy fulvene; DFT, AIM, ELF and NBO studies
inferred← citeshttps://doi.org/10.1007/s11224-015-0578-8openalex-snapshot
Interactions of the 5-fluorouracil anticancer drug with DNA pyrimidine bases: a detailed computational approach
inferred← citeshttps://doi.org/10.1007/s11224-015-0677-6openalex-snapshot
Characterization of σ-hole interactions in 1:1 and 1:2 complexes of YOF2X (X = F, Cl, Br, I; Y = P, As) with ammonia: competition between halogen and pnicogen bonds
inferred← citeshttps://doi.org/10.1007/s11224-016-0748-3openalex-snapshot
Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study
inferred← citeshttps://doi.org/10.1007/s11224-017-1031-yopenalex-snapshot
Stabilization of boron clusters with classical fullerene structures by combined doping effect: a quantum chemical study
inferred← citeshttps://doi.org/10.1007/s11224-020-01545-5openalex-snapshot
Theoretical study of hydrogen bonds and electronic properties in hexagonal arrangements composed of self-assembled DNA analogues
inferred← citeshttps://doi.org/10.1007/s11224-021-01728-8openalex-snapshot
A comparative study of interplay effects between the cation-π and intramolecular hydrogen bond interactions in the various complexes of methyl salicylate with Mn+, Fe2+, Co+, Ni2+, Cu+, and Zn2+ cations
inferred← citeshttps://doi.org/10.1007/s12039-013-0497-4openalex-snapshot
Ab initio study of 1:1 complexes of nitrogen trifluoride with nitrous oxide and carbon dioxide in vacuo
inferred← citeshttps://doi.org/10.1007/s12039-016-1172-3openalex-snapshot
Bader’s Theory of Atoms in Molecules (AIM) and its Applications to Chemical Bonding
inferred← citeshttps://doi.org/10.1007/s12039-018-1498-0openalex-snapshot
Intermolecular dihydrogen bonding in VI, VII, and VIII group octahedral metal hydride complexes with water
inferred← citeshttps://doi.org/10.1007/s13738-016-1044-2openalex-snapshot
Theoretical study on steric effects, electronic properties, preorganization and solvent effect in host–guest chemistry of hexaprotonated form of an azacyclophane and halide anions
inferred← citeshttps://doi.org/10.1016/j.apsusc.2017.08.044openalex-snapshot
Investigation of carboxylation of carbon nanotube in the adsorption of anti-cancer drug: A theoretical approach
inferred← citeshttps://doi.org/10.1016/j.cap.2022.05.005openalex-snapshot
Molecular simulation investigations on the coating of Al-alloy surface by nano-SiO2-epoxy composite
inferred← citeshttps://doi.org/10.1016/j.ceramint.2026.01.088openalex-snapshot
Exploring formaldehyde gas sensing performance of NiO nanostructures: Experimental and theoretical perspectives
inferred← citeshttps://doi.org/10.1016/j.chemphys.2008.12.011openalex-snapshot
The enhancement of X–H⋯π hydrogen bond by cooperativity effects – Ab initio and QTAIM calculations
inferred← citeshttps://doi.org/10.1016/j.chemphys.2013.01.020openalex-snapshot
Infrared spectroscopy of hydrated N-(2-phenylethyl)acetamide clusters: The electron-redistribution within the solute weakens local hydrogen bond
inferred← citeshttps://doi.org/10.1016/j.chemphys.2021.111255openalex-snapshot
Theoretical evidence for the resonance-inhibited hydrogen bonding (RIHB) in enol-imine tautomers
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.03.027openalex-snapshot
Hydrogen bond cooperativity in polyols: A DFT and AIM study
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.04.002openalex-snapshot
Many-body interactions and the electric response of hydrogen-bonded molecular chains
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.06.025openalex-snapshot
QTAIMC study of the X–H/H⋯O bond order indices (X=O, N, C) in molecular systems
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.01.033openalex-snapshot
The proton transfer and hydrogen bonding complexes of (2-hydroxyethyl)amines with acids: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.07.031openalex-snapshot
Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.07.038openalex-snapshot
A theoretical investigation on the nature of Cl⋯N and Br⋯N halogen bonds in FArX⋯NCY complexes (X=Cl, Br and Y=H, F, Cl, Br, OH, NH2, CH3 and CN)
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.05.016openalex-snapshot
Toward understanding the role of water molecules in the uptake of nitrosyl hydride by sulfuric acid aerosols: A computational study
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.06.022openalex-snapshot
A computational study of pnicogen−hydride interaction in complexes XH2P⋯HBeY
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.02.019openalex-snapshot
A theoretical study on the encapsulation of halide anions by hexaprotonated form of aliphatic azacryptand 1,4,8,11,14,18,23,27-octaazabicyclo[9.9.9]nonacosane in both the gas phase and solution
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.05.008openalex-snapshot
Cooperative effects and energy barriers to bromonium ion transfer in cyclic (BrX)n halogen-bonded clusters (X=F, OH, or NH2; n=3–5): An ab initio study
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.09.023openalex-snapshot
Comparative study of geometric and QTAIM-based differences between XH⋯Y intramolecular charge-inverted hydrogen bonds, M1⋯(HX) agostic bonds and M2⋯(η2-XH) σ interactions (X=Si, Ge; Y=Al, Ga; M1=Ti, Co; M2=Mn, Fe, Cr)
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.07.018openalex-snapshot
Interaction between anti-cancer drug hydroxycarbamide and boron nitride nanotube: A long-range corrected DFT study
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113172openalex-snapshot
Density functional theory study of the interplay between cation–π and intramolecular hydrogen bonding interactions in complexes involving methyl salicylate with Li+, Na+, K+, Be2+, Mg2+, Ca2+ cations
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113849openalex-snapshot
A comparative study of the potential energy surfaces of (CO)2, CO-CS and (CS)2
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115072openalex-snapshot
Weak molecular interactions of 1:1 Nitrile–Lewis base complexes: A theoretical perspective on nature of chemical bonding
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115187openalex-snapshot
Adsorption of organic pollutants on B12N12 and Al12N12 nanocages
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115191openalex-snapshot
What drives enhanced chloride recognition of squaramide-based receptors over urea and thiourea? A computational exploration in the gas-phase and various solvents
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115406openalex-snapshot
DFT investigations of therapeutic competence of B3O3 as an efficient drug delivery agent for phosphonoacetic acid (PAA) antiviral drug
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115542openalex-snapshot
Insights into intramolecular hydrogen bonding and π-electron delocalization; a case study on some β-diketone compounds, with special focus on 2-furoylacetone
inferred← citeshttps://doi.org/10.1016/j.comptc.2026.116016openalex-snapshot
Hydrogen-bond cooperativity and multiple proton transfer in 1,3-propanediol and 1,3,5-pentanetriol cyclic homodimers
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.06.073openalex-snapshot
Host–guest interaction in endohedral fullerenes
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.07.019openalex-snapshot
On decomposition of interaction-induced electric properties of HF dimer
inferred← citeshttps://doi.org/10.1016/j.cplett.2010.03.051openalex-snapshot
F–H···N hydrogen bonds: Influence of substituent and hybridization of nitrogen on H-bond properties and two-bond 19F–15N spin–spin coupling constants (JF–N)
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.01.012openalex-snapshot
Assessment of DFT functionals for the calculation of interaction-induced electric properties of molecular complexes
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.05.023openalex-snapshot
Theoretical insight into cooperativity in lithium-bonded complexes: Linear clusters of LiCN and LiNC
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.11.001openalex-snapshot
Geometry versus topology: Combined AIM, ELI-D, and ASF analysis of weak intramolecular interactions
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.05.102openalex-snapshot
Does the spatial confinement influence the electric properties and cooperative effects of the hydrogen bonded systems? HCN chains as a case study
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.06.050openalex-snapshot
Cooperative effects in pnicogen bonding: (PH2F)2–7 and (PH2Cl)2–7 clusters
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.10.067openalex-snapshot
Interaction of rare gas dimers in the confines of a carbon nanotube
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.11.033openalex-snapshot
Structures and stabilities of hemi-bonded vs proton-transferred isomers of dimer radical cation systems (XH3YH3)+ (X,Y = N, P, As)
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.04.001openalex-snapshot
Tetrel bond cooperativity in open-chain (CH3CN) and (CH3NC) clusters (n= 2–7): An ab initio study
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.07.019openalex-snapshot
Solvent effects to compute UV–vis spectra for ionic metal complexes
inferred← citeshttps://doi.org/10.1016/j.cplett.2016.04.033openalex-snapshot
Zero Steric Potential and bond order
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138615openalex-snapshot
Different cation-anion interaction mechanisms of diamino protic ionic liquids: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.diamond.2022.109279openalex-snapshot
Interaction of CO2 with TiO2/reduced graphene oxide as superior catalysts: Dispersion-corrected density functional theory simulation
inferred← citeshttps://doi.org/10.1016/j.diamond.2026.114155openalex-snapshot
Capture of toxic NO2 and SO2 gases based on MN-doped graphene sheets (M = B, Al, and Ga): Insights from DFT
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2022.09.157openalex-snapshot
H2 and CO adsorption ability of cationic lithiated carbenes: A computational study
inferred← citeshttps://doi.org/10.1016/j.inoche.2024.112165openalex-snapshot
The effect of the chemical bonding environment changes in FeNX: Hydrocarbon adsorption by DFT
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2017.08.009openalex-snapshot
Exploring the pnicogen bond non-covalent interactions in 4-XPhNH2:PFnH3-n complexes (n = 1–3, X = H, F, CN, CHO, NH2, CH3, NO2 and OCH3)
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.04.017openalex-snapshot
Modulating of the pnicogen-bonding by a H⋯π interaction: An ab initio study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107765openalex-snapshot
DFT and QTAIM studies on the reduction of carbon monoxide by superalkalis
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2022.122606openalex-snapshot
Structural analysis and electronic properties of transition metal ions (Ni2+, Fe2+, Mn+ and Co+) with psoralen biomolecule as an anticancer drug
inferred← citeshttps://doi.org/10.1016/j.jpcs.2022.111151openalex-snapshot
Adsorption behavior of methylene blue on graphene and hexagonal boron nitride monolayers in aqueous solution: A first-principles treatment
inferred← citeshttps://doi.org/10.1016/j.mencom.2023.04.002openalex-snapshot
Polynuclear sandwich derivatives of [10]annulene: A quantum chemical study
inferred← citeshttps://doi.org/10.1016/j.mencom.2024.10.010openalex-snapshot
BeO analogues of annulated cyclooctatetraene and cyclodecapentaene as new inorganic species with unusual multiple hypervalent O∙∙∙O interactions
inferred← citeshttps://doi.org/10.1016/j.micrna.2025.208253openalex-snapshot
A first-principles study on CO and CO2 gas removal and sensing on Cu and Ni-decorated Zn12O12 surfaces
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.111011openalex-snapshot
The O1/H3-preferred 1:1 H-bonding and the electron-cloud migration induced by H-bonding or non-specific interactions: A systematic study on the interactions between dimethyl phthalate and 1-, 2- or 3-alkanol (C2-C6)
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.112668openalex-snapshot
Electronic-level insight into the weak interactions of ion pairs in acetate anion-based ionic liquids
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.114408openalex-snapshot
Insight into the separation mechanism of acetate anion-based ionic liquids on CO2 and N2: A multi-scale simulation study
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.118281openalex-snapshot
Molecular simulation of adsorption properties of thiol-functionalized titanium dioxide (TiO2) nanostructure for heavy metal ions removal from aqueous solution
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.118529openalex-snapshot
Anomalously high solubility behavior of methanethiol in alkylimidazolium–based ionic liquids
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119149openalex-snapshot
Theoretical and experimental evidence for the use of natural deep eutectic solvents to increase the solubility and extractability of curcumin
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119266openalex-snapshot
Experimental and COSMO-RS theoretical exploration of rutin formulations in natural deep eutectic solvents: Solubility, stability, antioxidant activity, and bioaccessibility
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120865openalex-snapshot
Theoretical investigations of functionalization of graphene and ZnO monolayers with mercaptopurine at aqueous media: A dispersion-corrected DFT calculations and molecular dynamic simulations
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122430openalex-snapshot
Beryllium oxide nano-cage as sorbent and sensor for formaldehyde gas: DFT-D3 calculations
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.123530openalex-snapshot
Effect of anion and methylation on the interionic interactions and reactivity of 1-butyl-2,3-dimethyl imidazolium-based ionic liquids
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127795openalex-snapshot
Quantum chemical studies of solvents for CO2 capture
inferred← citeshttps://doi.org/10.1016/j.molstruc.2006.06.032openalex-snapshot
Halogen bonding in crystal structure of 1-methylpyrrol-2-yl trichloromethyl ketone
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.10.066openalex-snapshot
Anticooperativity of FHF hydrogen bonds in clusters of the type F− × (HF)n, RF × (HF)n and XF × (HF)n, R = alkyl and X = H, Br, Cl, F
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129088openalex-snapshot
Conformational analysis and electronic interactions of some 2- [2′-(4′-sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2′-(phenylselanyl)-acetyl]-5-methylfuran
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130710openalex-snapshot
Estimation of resonance assisted hydrogen bond (RAHB) energies using properties of ring critical points in some dihydrogen-bonded complexes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132895openalex-snapshot
Spectroscopic and theoretical studies of some 2-(2′-ethylsulfanyl)acetyl-5-substituted furans and thiophenes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142171openalex-snapshot
Integrated experimental and computational investigations of crystal structure, and photophysical properties of 2,7-dibromo-9-(4-halobenzylidene)-9H-fluorene frameworks
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144801openalex-snapshot
Synthesis, structural characterization, and energetic profiling of a pyrimidine-based cocrystal featuring a unique trifurcated hydrogen bond
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.145680openalex-snapshot
Electron-deficient pyridine ring containing diketoenols: Theoretical and experimental study
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2025.113016openalex-snapshot
TM doped Al12N12 nano-cages (TM = Sc, Ti, and V) for CS2 gas removal and sensing applications: A first-principles study
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2026.114888openalex-snapshot
Amphetamine and methamphetamine adsorption on graphene surface; Insights toward detection applications; A comparative dispersion-corrected DFT study
inferred← citeshttps://doi.org/10.1016/j.poly.2008.05.038openalex-snapshot
Theoretical study of hydrogen bonded clusters of water and cyanic acid: Hydrogen bonding in terms of the molecular structure
inferred← citeshttps://doi.org/10.1016/j.poly.2019.01.059openalex-snapshot
Experimental and theoretical studies of palladium(II) and platinum(II) complexes derived from di-(2-pyridyl)methyl-N,N′-dibenzyldithiocarbamate
inferred← citeshttps://doi.org/10.1016/j.poly.2021.115452openalex-snapshot
Revisiting UF6, NpF6 and PuF6 for bonding and molecular surface analysis within density functional theory: Comparative study at the different theory levels with the same basis set
inferred← citeshttps://doi.org/10.1016/j.poly.2025.117542openalex-snapshot
Cu⋯Cl semi-coordinate bond flexibility; synthesis, theoretical and crystallographic studies on two copper dimers and their solvates
inferred← citeshttps://doi.org/10.1016/j.rsurfi.2025.100501openalex-snapshot
Fabricating a Zn-doped nanocone scaffold as a potential carrier for the drug delivery of propylthiouracil
inferred← citeshttps://doi.org/10.1016/j.saa.2007.06.001openalex-snapshot
Solvent effect on H-bond cooperativity factors in ternary complexes of methanol, octan-1-ol, 2,2,2-trifluoroethanol with some bases
inferred← citeshttps://doi.org/10.1016/j.saa.2010.08.032openalex-snapshot
FTIR study of H-bonds cooperativity in complexes of 1,2-dihydroxybenzene with proton acceptors in aprotic solvents: Influence of the intramolecular hydrogen bond
inferred← citeshttps://doi.org/10.1016/j.saa.2012.01.061openalex-snapshot
“Additive” cooperativity of hydrogen bonds in complexes of catechol with proton acceptors in the gas phase: FTIR spectroscopy and quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.saa.2014.03.125openalex-snapshot
Investigation of hydrogen bonds properties in the terephthalic acid crystal, using molecular dynamics method
inferred← citeshttps://doi.org/10.1016/j.saa.2019.02.075openalex-snapshot
Fine-tuned dual fluorescence behavior of N-substituted aniline-imidazopyridine based switches: Mechanistic understanding, substituent and solvent effects
inferred← citeshttps://doi.org/10.1016/j.saa.2024.125380openalex-snapshot
Colorimetric and fluorometric sensing of polar E120 in juice and environmental water samples using mannitol-functionalized magnetic nanoparticles and nitrogen-doped carbon dots
inferred← citeshttps://doi.org/10.1016/j.surfin.2025.105858openalex-snapshot
Detection of XH3 gas (X=N, P, and As) on Cu- functionalized C2N nanosheet: DFT perspective
inferred← citeshttps://doi.org/10.1016/j.surfin.2026.108893openalex-snapshot
Establishing a hydrazine sensor based on doped magnesium oxide nano-cage: DFT-D3 and TD-DFT calculations
inferred← citeshttps://doi.org/10.1016/j.tet.2010.08.076openalex-snapshot
Intramolecular hydrogen bonds in the sulfonamide derivatives of oxamide, dithiooxamide, and biuret. FT-IR and DFT study, AIM and NBO analysis
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.02.001openalex-snapshot
Theoretical study of hydrogen bonded clusters of water and fulminic acid
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.05.032openalex-snapshot
Theoretical study and AIM analysis of hydrogen bonded clusters of water and isocyanic acid
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.11.011openalex-snapshot
AIM studies on SSHX → HSSX (X = F, Cl, Br, I) reaction
inferred← citeshttps://doi.org/10.1016/j.theochem.2008.03.033openalex-snapshot
Theoretical study and AIM analysis of hydrogen bonded clusters of water and hydrazoic acid
inferred← citeshttps://doi.org/10.1016/j.theochem.2008.04.002openalex-snapshot
Effect of methyl group on the cooperativity of CH···O blue-shifted hydrogen bond in HCHO–HCHO–HCHO cyclic complex
inferred← citeshttps://doi.org/10.1016/j.theochem.2008.07.031openalex-snapshot
Effect of methyl group on the cooperativity between cation–π interaction and NH···O hydrogen bonding
inferred← citeshttps://doi.org/10.1016/j.theochem.2008.09.004openalex-snapshot
Computational study on the reactions of XO (X = F, Cl and Br) with CH3SO and CH3SO2
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.09.024openalex-snapshot
A DFT study on the radical scavenging activity of juglone and its derivatives
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.01.024openalex-snapshot
Anticooperativity in dihydrogen bonded clusters of ammonia and BeH42-
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.04.027openalex-snapshot
Competition and cooperativity between hydrogen bond and σ-hole bond in SCS–(HF) (n= 1 and 2) systems
inferred← citeshttps://doi.org/10.1016/j.theochem.2010.07.037openalex-snapshot
An ab initio and QTAIM study of hydrogen bonded clusters of nitrosyl hydride with ammonia
inferred← citeshttps://doi.org/10.1021/acs.biochem.5c00175openalex-snapshot
Computational Investigation of Cytochrome P450-Catalyzed Oxetane Formation in Taxol Biosynthesis
inferred← citeshttps://doi.org/10.1021/acs.cgd.7b01676openalex-snapshot
Using Electron Density to Predict Synthon Formation in a 4-Hydroxybenzoic Acid: 4,4′-Bipyridine Cocrystal
inferred← citeshttps://doi.org/10.1021/acs.cgd.9b00408openalex-snapshot
Halogen Bonding Interactions in Halopyridine–Iodine Monochloride Complexes
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