| Towards 2D Borane Chemistry in Hexagonal Cyclic Compounds |
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| (Pyridin-2-ylmethyl)triel Derivatives as Masked Frustrated Lewis Pairs. Interactions and CO<inf>2</inf>-Sequestration |
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| Capture of CO<inf>2</inf> by Melamine Derivatives: A DFT Study Combining the Relative Energy Gradient Method with an Interaction Energy Partitioning Scheme |
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| A multi-FLP approach for CO<inf>2</inf> capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation |
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| A theoretical study of the reaction of borata derivatives of benzene, anthracene and pentacene with CO<inf>2</inf> |
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| A quantum-chemical study of boro-fullerenes B60H60, B60F30H30, and B60F60 |
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| Reactivity of a model of B3P3-doped nanographene with up to three CO2 molecules |
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| Borane derivatives of five-membered N-heterocyclic rings as frustrated Lewis pairs: activation of CO2 |
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| Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-C2B9H11)2]Cs |
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| Author Correction: Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition (Nature Communications, (2018), 9, 1, (4796), 10.1038/s41467-018-07075-3) |
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| Use of 5,10-Disubstituted Dibenzoazaborines and Dibenzophosphaborines as Cyclic Supports of Frustrated Lewis Pairs for the Capture of CO2 |
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| Anion complexes of diborane derivatives inserted to benzene |
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| Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N-Heterocycles with Silane/Germane Groups |
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| Hückeloid model for planar boranes |
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| Experimental and Computational Studies on the Gas-Phase Acidity of 5,5-Dialkyl Barbituric Acids |
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| Carboranes as Lewis Acids: Tetrel Bonding in CB11H11 Carbonium Ylide |
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| On the 3D → 2D Isomerization of Hexaborane(12) |
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| Hydrogen vs. halogen bonds in 1-halo-closo-carboranes |
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| Electronic and structural relations between solid CaB<sub>6</sub> and the molecular dianion B<sub>6</sub>H<sub>6</sub><sup>(2-)</sup>: A computational study |
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| Complexes between adamantane analogues B<sub>4</sub>x<sub>6</sub> -X = {CH<sub>2</sub>, NH, O; SiH<sub>2</sub>, pH, S} - And dihydrogen, B<sub>4</sub>x<sub>6</sub>:NH<sub>2</sub> (n = 1–4) |
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| The Importance of Strain (Preorganization) in Beryllium Bonds |
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| Hybrid Boron-Carbon Chemistry |
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| Magnetic properties of closo-carborane-based Co(II) single-ion complexes with O, S, Se, and Te bridging atoms |
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| Complexes between bicyclic boron derivatives and dihydrogen: the importance of strain |
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| Face-Fusion of Icosahedral Boron Hydride Increases Affinity to γ-Cyclodextrin: closo,closo-[B21H18]− as an Anion with Very Low Free Energy of Dehydration |
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| Diborane Concatenation Leads to New Planar Boron Chemistry |
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| On the effect of charge and spin in He<sup>(q)</sup>@X<sub>n</sub>Z<sub>12−n</sub>H <sub>12</sub><sup>(n−2)</sup> molecules, with X = {C, Si}, Z = {B, Al} and q = {0, + 1, + 2}, n = {0, 1} |
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| Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands |
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| Photochromic System among Boron Hydrides: The Hawthorne Rearrangement |
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| Trinuclear Gold–Carborane Cluster as a Host Structure |
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| Ab initio quantum-chemical computations of the absorption cross sections of HgX2 and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere |
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| Proton affinities of amino group functionalizing 2D and 3D boron compounds,Afinitats protòniques del grup amino en compostos 2D i 3D de bor,Afinidades protónicas del grupo amino en compuestos 2D y 3D de boro |
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| Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands |
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| Predicted Gas-Phase and Liquid-Phase Acidities of Carborane Carboxylic and Dicarboxylic Acids |
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| Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition |
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| Thermochromic Fluorescence from B18H20(NC5H5)2: An Inorganic–Organic Composite Luminescent Compound with an Unusual Molecular Geometry |
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| Determination of exchange coupling constants in linear polyradicals by means of local spins |
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| Geometries of 11-Vertex Carborane Monoanion Radicals with 2n+3 Skeletal Electron Counts |
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| Binary twinned-icosahedral [B<sub>21</sub>H<sub>18</sub>]<sup>-</sup> interacts with cyclodextrins as a precedent for its complexation with other organic motifs |
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| Thermochemistry of halogen-containing organic compounds with influence on atmospheric chemistry |
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| Erratum to: Toward (car)borane-based molecular magnets (Theor Chem Acc, 134, 9, (2015), 10.1007/s00214-014-1611-5) |
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| Pentagonal chains and annuli as models for designing nanostructures from cages |
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| Molecular magnetism in closo -azadodecaborane supericosahedrons |
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| Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere |
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| Carborane super-nano-tubes |
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| Toward (car)borane-based molecular magnets |
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| Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach |
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| Acidities of closo -1-COOH-1,7-C<sub>2</sub>B<sub>10</sub>H<sub>11</sub> and amino acids based on icosahedral carbaboranes |
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| Icosahedral symmetry super-carborane and beyond |
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| Tuning the photophysical properties of anti-B18H22: Efficient intersystem crossing between excited singlet and triplet states in new 4,4′-(HS)2-anti-B18H20. |
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| Electronic structure studies of diradicals derived from closo-carboranes |
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| Borane polyhedra as building blocks for unknown but potentially isolatable new molecules - Extensions based on computations of the known B <sub>18</sub>H<sub>22</sub> isomers |
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| Anionic oligomerization of Li<sub>2</sub>[B<sub>12</sub>H<sub>12</sub>] and Li[CB<sub>11</sub>H<sub>12</sub>]: An experimental and computational study |
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| Enumeration of polycarborane isomers: Especially dicarboranes |
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| The H <sub>4</sub> model revisited within the framework of the G-particle-hole Hypervirial equation |
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| Modelling X-ray scattering factors from fluids of some fluorinated molecules and related compounds |
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| Merging boron solid state and molecular chemistry: Energy landscapes in the exo/endo closo-borane complex Sc[B <sub>24</sub>H <sub>24</sub>] <sup>+</sup> |
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| Chain carborane molecules |
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| Distinct photophysics of the isomers of B18H22 explained |
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| Electronic structure and geometries of o-carborane derived cyclic structures [(μ-1,2-(C<sub>2</sub>B<sub>10</sub>H<sub>10</sub>)<sub>n</sub>M<sub>n</sub>)Ag<sub>m</sub>]<sup>z−</sup>, M = (Au, Hg), n = (3, 4), m = (0, 1, 2), z = (n − m, −m) |
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| Experimental and theoretical investigation of the parabanic acid molecule following VUV excitation and photodissociation |
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| A distance-dependent parameterization of the extended Hubbard model for conjugated and aromatic hydrocarbons derived from stretched ethene |
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| Energy landscapes in diexo and exo/endo isomers derived from Li <sub>2</sub>B<sub>12</sub>H<sub>12</sub> |
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| Can π6+π4 = 10- Exploring cycloaddition routes to highly unsaturated 10-membered rings |
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| On the electronic structure and stability of icosahedral r-X <sub>2</sub>Z<sub>10</sub>H<sub>12</sub> and Z<sub>12</sub>H<sub>12</sub><sup>2-</sup> clusters; R = {ortho, meta, para}, X = {C, Si}, Z = {B, Al} |
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| Solution and Computed Structure of o-Lithium N,N-Diisopropyl-P,P-diphenylphosphinic Amide. Unprecedented Li-O-Li-O Self-Assembly of an Aryllithium |
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| Composite-system models |
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| Stability and electron affinities of negatively charged aluminium clusters: A computational study |
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| Organometallic gold complexes of carborane. Theoretical comparative analysis of ortho, meta, and para derivatives and luminescence studies |
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| Design of carborane molecular architectures via electronic structure computations |
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| On the electronic structure of a dianion, a radical anion, and a neutral biradical (HB)<sub>11</sub>C{single bond}C{triple bond, long}C{single bond}C(BH)<sub>11</sub> carborane dimer |
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| Solid phases of phosphorus carbide: An ab initio study |
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| Design of carborane molecular architectures with electronic structure computations: From endohedral and polyradical systems to multidimensional networks |
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| What electronic structures and geometries of carborane mono- and ortho-, meta-, and para-diradicals are preferred? |
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| On the effect of radical character, substitution and atom encapsulation on the volume of icosahedral (Car)boranes |
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| What is the limit of atom encapsulation for icosahedral carboranes? |
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| A computational study of the interaction of light with silver nanowires of different eccentricity |
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| Extended planarity and π delocalization in triazine-based derivatives |
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| A computational study of the lowest singlet and triplet states of neutral and dianionic 1,2-substituted icosahedral and octahedral o-carboranes |
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| Photochemical window mechanism for controlled atom release in carborane endohedral boxes: Theoretical evidence |
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| Are methyl groups electron-donating or electron-withdrawing in boron clusters? Permethylation of o-carborane |
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| Subnitride chemistry: A first-principles study of the NaBa<sub>3</sub>N, Na<sub>5</sub>Ba<sub>3</sub>N, and Na<sub>16</sub>Ba<sub>6</sub>N phases |
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| MALDI-Fourier transform mass spectrometric and theoretical studies of donor-acceptor and donor-bridge-acceptor fullerenes |
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| Strikingly long C⋯C distances in 1,2-disubstituted ortho-carboranes and their dianions |
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| On the low-lying excited states of sym-triazine-based herbicides |
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| Theoretical study of dielectrically coated metallic nanowires |
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| Erratum: Solid phosphorus carbide (Chemical Communications (2002) (2494)) |
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| Quantitative vs. qualitative approaches to the electronic structure of solids |
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| Binary Phosphorus-Carbon Compounds: The Series P<sub>4</sub>C <sub>3+8n</sub> |
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| Ab initio predictions of ferroelectric ternary fluorides with the LiNbO<sub>3</sub> structure |
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| Possible nonactivated conductivity of the low-dimensional ternary nitride Ca<sub>2</sub>GeN<sub>2</sub> |
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| Modulation of the C-C distance in disubstituted 1,2-R2-o-carboranes. Crystal structure of closo 1,2-(SPh)2-1,2-C2B10H10 |
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| Solid phosphorus carbide? |
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| Superbasic bridgehead diphosphines: the effects of strain and intrabridgehead P · · · P bonding on phosphine basicity |
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| Are halocarboranes suitable for substitution reactions? The case for 3-I-1,2-closo-C2B10H11: Molecular orbital calculations, aryldehalogenation reactions, 11B NMR interpretation of closo-carboranes, and molecular structures of 1-Ph-3-Br-1,2-closo-C2B10H10 and 3-Ph-1,2-closo-C2B10H11 |
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| Electronic structure of monoclinic TeMo<sub>5</sub>O<sub>16</sub>: Prediction of semiconducting behavior |
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| Electronic structure and assignment of experimental 11B nuclei NMR signals in the ortho-carborane 1,2-(SH)2-1,2-C2B10H10 by ab initio calculations |
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| Electronic structure of the superconducting layered ternary nitrides and |
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| Additions and corrections: Complexation of stable carbenes with alkali metals (Chemical Communications (1999) (241)) |
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| Complexation of stable carbenes with alkali metals |
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| Diaminocarbenes; calculation of barriers to rotation about Ccarbene-N bonds, barriers to dimerization, proton affinities, and 13C NMR shifts |
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| Transition states in modern valence-bond theory: Application to the Cope rearrangement |
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| Bonding in benzene methylene isomers: Modern VB study using spin-coupled theory |
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| Rate constant calculations in the dimerization of diaminocarbene: A direct dynamics study |
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| Study of the electronic states of the allyl radical using spin-coupled valence bond theory |
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| Self-consistent field (SCF) theory of highly symmetric open-shell molecules: Difficulties arisen in the monoconfigurational approximation |
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| Conrotatory and disrotatory pathways in the electrocyclic isomerization of cyclobutene to cis-butadiene: The spin-coupled viewpoint |
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| On the degeneracy of the <sup>2</sup>H and <sup>2</sup>P states from the atomic configuration d<sup>3</sup> in the non-relativistic Hartree-Fock approximation |
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| Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations |
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| The use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions |
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