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Compounds of Superatom Clusters: Preferred Structures and Significant Nonlinear Optical Properties of the BLi6-X (X = F, LiF2, BeF3, BF4) Motifs
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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The Theoretical Investigation of the Electron Affinity of Chemical Compounds
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DVM Xα calculations on the electronic structure of “superalkali” cations
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A model exact calculation of SHG coefficients in polysubstituted push—pull polyenes
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Green function calculation of ionization energies of hypermetallic molecules
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Unusual structures of Mg2F5- superhalogen anion
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Is hydrogen capable of playing a central atom role in superhalogen anions?
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Experimental and theoretical investigation of new hypervalent molecules Li F (n= 2–4)
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Introducing various ligands into superhalogen anions reduces their electronic stabilities
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An ab initio study on BeX3− superhalogen anions (X = F, Cl, Br)
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An ab initio study on MgX3− and CaX3− superhalogen anions (X=F, Cl, Br)
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Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects
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Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density
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The Structure and the Large Nonlinear Optical Properties of Li@Calix[4]pyrrole
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Superatom Compounds, Clusters, and Assemblies: Ultra Alkali Motifs and Architectures
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First experimental photoelectron spectra of superhalogens and their theoretical interpretations
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Al Cluster Superatoms as Halogens in Polyhalides and as Alkaline Earths in Iodide Salts
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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On the Potential Application of Superalkali Clusters in Designing Novel Alkalides with Large Nonlinear Optical Properties
inferred← citeshttps://doi.org/10.1021/ja411755topenalex-snapshot
Lower the Electron Affinity by Halogenation: An Unusual Strategy To Design Superalkali Cations
inferred← citeshttps://doi.org/10.1021/jacs.6b09416openalex-snapshot
Metal Chalcogenide Clusters with Closed Electronic Shells and the Electronic Properties of Alkalis and Halogens
inferred← citeshttps://doi.org/10.1021/jp110401fopenalex-snapshot
Capturing a Synergistic Effect of a Conical Push and an Inward Pull in Fluoro Derivatives of Li@B10H14 Basket: Toward a Higher Vertical Ionization Potential and Nonlinear Optical Response
inferred← citeshttps://doi.org/10.1021/jp110417zopenalex-snapshot
Ab Initio Investigation on a New Class of Binuclear Superalkali Cations M2Li2k+1+ (F2Li3+, O2Li5+, N2Li7+, and C2Li9+)
inferred← citeshttps://doi.org/10.1021/jp901910qopenalex-snapshot
Electrophilic Substituents as Ligands in Superhalogen Anions
inferred← citeshttps://doi.org/10.1021/jp907246wopenalex-snapshot
Superhalogen Anions Utilizing Acidic Functional Groups As Ligands
inferred← citeshttps://doi.org/10.1038/s41467-018-04799-0openalex-snapshot
Strong lowering of ionization energy of metallic clusters by organic ligands without changing shell filling
inferred← citeshttps://doi.org/10.1039/c1cp22928aopenalex-snapshot
The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study
inferred← citeshttps://doi.org/10.1039/c2cp40794aopenalex-snapshot
The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems
inferred← citeshttps://doi.org/10.1039/c2dt31429kopenalex-snapshot
Prediction and characterization of novel polynuclear superalkali cations
inferred← citeshttps://doi.org/10.1039/c3cp51443aopenalex-snapshot
Structures and nonlinear optical properties of the endohedral metallofullerene-superhalogen compounds Li@C60–BX4 (X = F, Cl, Br)
inferred← citeshttps://doi.org/10.1039/c3dt50224dopenalex-snapshot
Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters
inferred← citeshttps://doi.org/10.1039/c3nj01600eopenalex-snapshot
Novel Li 3 X 3 supersalts (X = F, Cl, Br & I) and their alkalide characteristics
inferred← citeshttps://doi.org/10.1039/c4dt01240bopenalex-snapshot
Superatoms (Li 3 O and BeF 3 ) induce phenalenyl radical π-dimer: fascinating interlayer charge-transfer and large NLO responses
inferred← citeshttps://doi.org/10.1039/c4dt02347aopenalex-snapshot
Trivalent acid radical-centered YLi 4 + (Y = PO 4 , AsO 4 , VO 4 ) cations: new polynuclear species designed to enrich the superalkali family
inferred← citeshttps://doi.org/10.1039/c4ra06774fopenalex-snapshot
Unusual properties of novel Li 3 F 3 ring: (LiF 2 –Li 2 F) superatomic cluster or lithium fluoride trimer, (LiF) 3 ?
inferred← citeshttps://doi.org/10.1039/c5cp03155aopenalex-snapshot
Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study
inferred← citeshttps://doi.org/10.1039/c5dt03575aopenalex-snapshot
Theoretical characterization of a series of N 5 -based aromatic hyperhalogen anions
inferred← citeshttps://doi.org/10.1039/c5nj01259gopenalex-snapshot
Superalkali-hydroxides as strong bases and superbases
inferred← citeshttps://doi.org/10.1039/c5ra14735bopenalex-snapshot
Ab initio investigations on the gas phase basicity and nonlinear optical properties of FLi n OH species (n = 2–5)
inferred← citeshttps://doi.org/10.1039/c6nj00584eopenalex-snapshot
Remarkable NLO responses of hyperalkalized species: the size effect and atomic number dependence
inferred← citeshttps://doi.org/10.1039/c7cp02550eopenalex-snapshot
Does the endohedral borospherene supersalt FLi 2 @B 39 maintain the “super” properties of its subunits?
inferred← citeshttps://doi.org/10.1039/c7cp04181kopenalex-snapshot
Structure and stability of small lithium-chloride Li n Cl m (0,1+) ( n ≥ m , n = 1–6, m = 1–3) clusters
inferred← citeshttps://doi.org/10.1039/c7dt03579aopenalex-snapshot
Ab initio analysis on potential superbases of several hyperlithiated species: Li 3 F 2 O and Li 3 F 2 OH n ( n = 1, 2)
inferred← citeshttps://doi.org/10.1039/c7ra10238kopenalex-snapshot
Hyperhalogen properties of early-transition-metal borates
inferred← citeshttps://doi.org/10.1039/c7ra12852eopenalex-snapshot
The behavior of the aluminum trimer when combining with different superatom clusters
inferred← citeshttps://doi.org/10.1039/c8cc01170bopenalex-snapshot
On the making of aromatic organometallic superalkali complexes
inferred← citeshttps://doi.org/10.1039/c8dt02530dopenalex-snapshot
Computational investigation of LiF containing hypersalts
inferred← citeshttps://doi.org/10.1039/c8nj06126bopenalex-snapshot
Design of the N n H 3n+1 + series of “non-metallic” superalkali cations
inferred← citeshttps://doi.org/10.1039/c9cp03788hopenalex-snapshot
Exploring the structure, bonding and stability of noble gas compounds promoted by superhalogens. A case study on HNgMX 3 (Ng = Ar–Rn, M = Be–Ca, X = F–Br) via combined high-level ab initio and DFT calculations
inferred← citeshttps://doi.org/10.1039/c9dt03616dopenalex-snapshot
Combining proton and silaborane-based superhalogen anions – an effective route to new superacids as verified via systematic DFT calculations
inferred← citeshttps://doi.org/10.1039/d0cp03769aopenalex-snapshot
Unveiling the potential of superalkali cation Li 3 + for capturing nitrogen
inferred← citeshttps://doi.org/10.1039/d0nj02291hopenalex-snapshot
Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses
inferred← citeshttps://doi.org/10.1039/d1cp01533hopenalex-snapshot
Designing an alkali-metal-like superatom Ca 3 B for ambient nitrogen reduction to ammonia
inferred← citeshttps://doi.org/10.1039/d3nj04330dopenalex-snapshot
Single vacancy-defect endohedral metallofullerene-superhalogens: molecular topology and nonlinear optical responses of Na@C59[9-4]([8-5])-AlX 4 (X = Cl, Br) systems
inferred← citeshttps://doi.org/10.1039/d4ra03882gopenalex-snapshot
Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness
inferred← citeshttps://doi.org/10.1039/d5ce00897bopenalex-snapshot
Halogen-substitution-driven crystal engineering of chalcones: mechanisms and optimization for spatial ordering and nonlinear optical performance
inferred← citeshttps://doi.org/10.1039/d5cp03165fopenalex-snapshot
On the diffusion mechanism of some superalkali metal clusters adsorbed on single-layered boron nitride flakes
inferred← citeshttps://doi.org/10.1063/1.3254835openalex-snapshot
Low ionization potentials of binuclear superalkali B2Li11
inferred← citeshttps://doi.org/10.1063/1.4817189openalex-snapshot
Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study
inferred← citeshttps://doi.org/10.1063/1.4867009openalex-snapshot
Are polynuclear superhalogens without halogen atoms probable? A high-level ab initio case study on triple-bridged binuclear anions with cyanide ligands
inferred← citeshttps://doi.org/10.1063/1.4879658openalex-snapshot
Hypervalence in monoxides and dioxides of superalkali clusters
inferred← citeshttps://doi.org/10.1063/1.4922958openalex-snapshot
Are superhalogens without halogen ligand capable of transcending traditional halogen-based superhalogens? Ab initio case study of binuclear anions based on pseudohalogen ligand
inferred← citeshttps://doi.org/10.1063/1.4941056openalex-snapshot
Could the description on polynuclear superhalogens by DFT be comparable with high-level ab initio results? A comparison between DFT and CCSD(T)
inferred← citeshttps://doi.org/10.1063/1.4967461openalex-snapshot
On the feasibility of designing hyperalkali cations using superalkali clusters as ligands
inferred← citeshttps://doi.org/10.1063/1.5038191openalex-snapshot
Why do higher VDEs of superhalogen not ensure improved stabilities of the noble gas hydrides promoted by them? A high-level ab initio case study
inferred← citeshttps://doi.org/10.1063/5.0089672openalex-snapshot
Assessment of XC functionals for the study of organic molecules with superhalogen substitution. A systematic comparison between DFT and CCSD(T)
inferred← citeshttps://doi.org/10.1071/ch10160openalex-snapshot
The Na2X Superalkali Species (X = SH, SCH3, OCH3,CN, N3) as Building Blocks in the Na2XY Salts (Y = MgCl3, Cl, NO2). An Ab Initio Study of the Electric Propertiesof the Na2XY Salts
inferred← citeshttps://doi.org/10.1080/00268976.2012.726378openalex-snapshot
The possibility of forming superhalogen anions with hydroperoxide groups as ligands
inferred← citeshttps://doi.org/10.1080/00268976.2014.913814openalex-snapshot
The PF6−n(R)n−anions (R = CH3, C2H5;n= 0–6): the dependence of the electronic stability on the number of non-electronegative alkyl ligands
inferred← citeshttps://doi.org/10.1080/00268976.2018.1438678openalex-snapshot
Organic superalkalis with closed-shell structure and aromaticity
inferred← citeshttps://doi.org/10.1080/00268976.2018.1459919openalex-snapshot
Characterisation of superalkaline-earth-metal halides, hydroxide and chalcogenides
inferred← citeshttps://doi.org/10.1080/00268976.2019.1615648openalex-snapshot
( x = 1–5): a unique series of organic superalkali cations
inferred← citeshttps://doi.org/10.1080/00268976.2020.1730991openalex-snapshot
MC6Li6 (M = Li, Na and K): a new series of aromatic superalkalis
inferred← citeshttps://doi.org/10.1080/00268976.2021.1999519openalex-snapshot
On the surface interaction of C60 with superalkalis: a computational approach
inferred← citeshttps://doi.org/10.1080/08927022.2014.978314openalex-snapshot
Can Li2F2cluster be formed by LiF2/Li2F–Li/F interactions? Anab initioinvestigation
inferred← citeshttps://doi.org/10.1080/08927022.2015.1132840openalex-snapshot
M2X (M= Li, Na; X= F, Cl): the smallest superalkali clusters with significant NLO responses and electride characteristics
inferred← citeshttps://doi.org/10.1080/10406638.2023.2219363openalex-snapshot
Surface Functionalization of Sulflower with Superhalogens Doping to Achieve Robustly Large Nonlinear Optical Response: Interactive Design Computation of New NLO Materials for Modern Electro-Optic Applications
inferred← citeshttps://doi.org/10.1080/23746149.2023.2244541openalex-snapshot
External-field regulated superatoms
inferred← citeshttps://doi.org/10.1088/1361-648x/aa8651openalex-snapshot
Effect of functionalization of boron nitride flakes by main group metal clusters on their optoelectronic properties
inferred← citeshttps://doi.org/10.1088/1402-4896/ad4011openalex-snapshot
Amplifying the nonlinear optical response of sunflower-like C16S8 through superhalogen doping
inferred← citeshttps://doi.org/10.1088/2516-1075/adb229openalex-snapshot
Exploring the superalkali regime: ab initio analysis of F n M n +1 + cationic clusters (M = Li, Na, K; n = 1−7)
inferred← citeshttps://doi.org/10.1134/s1990793120060184openalex-snapshot
Theoretical Study on the Compounds of Chlorine Fluoride (ClF3, ClOF3) and Superhalogens (BeF2, MgF2): Preferred Structures and Significant Nonlinear Optical Properties
inferred← citeshttps://doi.org/10.1140/epjd/s10053-023-00767-6openalex-snapshot
Stability and electronic structure of the magnetic hyperhalogen Fe(BF4)4
inferred← citeshttps://doi.org/10.1140/epjp/s13360-022-02971-6openalex-snapshot
Theoretical investigation of lithium-based clusters Lin (where n = 3, 5, 7) with remarkable electronic and frequency-dependent NLO properties
inferred← citeshttps://doi.org/10.1142/s0218863520500046openalex-snapshot
Super alkali (OLi3) doped boron nitride with enhanced nonlinear optical behavior
inferred← citeshttps://doi.org/10.1142/s0219633614500424openalex-snapshot
Designing nonlinear optical molecule by incorporating the planar tetracoordinate unit NAl 4- or CAl 42- into decaborane B 10 H 14
inferred← citeshttps://doi.org/10.1177/10241221261456942openalex-snapshot
Novel supersalts formed by interaction of H 2 M 3 superalkalis (M = Li and Na) with AlF 4 , BeF 3 and NO 3 superhalogens
inferred← citeshttps://doi.org/10.1515/zna-2023-0177openalex-snapshot
Nonlinear optical response of Li n ClK (n = 1–6) superalkali clusters
inferred← citeshttps://doi.org/10.15407/fm30.04.571openalex-snapshot
Relaxation of pores in nanoclusters
inferred← citeshttps://doi.org/10.3389/fchem.2021.730548openalex-snapshot
Atomic Clusters: Structure, Reactivity, Bonding, and Dynamics
inferred← citeshttps://doi.org/10.3389/fchem.2022.1019166openalex-snapshot
Recent advances in in silico design and characterization of superalkali-based materials and their potential applications: A review
inferred← citeshttps://doi.org/10.3389/fchem.2026.1827143openalex-snapshot
Ab initio insights into hydrogen-rich polynuclear non-metallic superalkali cations
inferred← citeshttps://doi.org/10.3389/fmats.2021.783239openalex-snapshot
A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials
inferred← citeshttps://doi.org/10.3389/fphy.2022.870205openalex-snapshot
Superalkalis for the Activation of Carbon Dioxide: A Review
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