B-F bonding and reactivity analysis of mono- and perfluoro-substituted derivatives of closo-borate anions (6, 10, 12): A computational study

Fused 1,2-Diboraoxazoles Based on closo-Decaborate Anion–Novel Members of Diboroheterocycle Class

(2021) Vera V. Voinova et al.   MOLECULES

Assembly of a Dihydrideborate and Two Aryl Nitriles to Form a C,N,N′-Pincer Ligand Coordinated to Osmium

(2021) Juan C. Babón et al.   ORGANOMETALLICS

Na electrodeposits: a new decaying mechanism for all-solid-state Na batteries revealed by synchrotron X-ray tomography

(2021) Fu Sun et al.   Nano Energy

Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis

(2021) Ilya N. Klyukin et al.   Symmetry-Basel

Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule

(2021) Tatiana Gómez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Synthesis and crystal structures of decahydro-closo-decaborates of the divalent cations of strontium and manganese

(2021) Mathias Jørgensen et al.   JOURNAL OF SOLID STATE CHEMISTRY

1-Aza-2,4-disilabicyclo[1.1.0]butanes with Superelongated C–N σ-Bonds

(2021) Jiancheng Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Progress in three-dimensional aromatic-like closo-dodecaborate

(2021) Xue Zhao et al.   COORDINATION CHEMISTRY REVIEWS

Theoretical study of monocarbonyl derivatives of closo-borate anions [B H–1CO]– (n= 6, 10, 12): bonding and reactivity analysis

(2020) Ilya N. Klyukin et al.   MENDELEEV COMMUNICATIONS

Boron Chemistry for Medical Applications

(2020) Fayaz Ali et al.   MOLECULES

QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12)

(2020) I. N. Klyukin et al.   RUSSIAN JOURNAL OF INORGANIC CHEMISTRY

Conceptual density functional theory: status, prospects, issues

(2020) Paul Geerlings et al.   THEORETICAL CHEMISTRY ACCOUNTS

Local potential energy: a novel QTAIM tool to quantify the binding energy of classical hydrogen bonds

(2020) Caio L. Firme   CHEMICAL PHYSICS LETTERS

Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiments and Benchmark Quantum Chemical Calculations

(2020) Guangqi Li et al.   Journal of Chemical Theory and Computation

Boron‐Containing Lipids and Liposomes: New Conjugates of Cholesterol with Polyhedral Boron Hydrides

(2020) Vladimir I. Bregadze et al.   CHEMISTRY-A EUROPEAN JOURNAL

The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations

(2020) Pierpaolo Morgante et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A Super-Oxidized Radical Cationic Icosahedral Boron Cluster

(2020) Julia M. Stauber et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamic Hydricity of Small Borane Clusters and Polyhedral closo-Boranes

(2020) Igor E. Golub et al.   MOLECULES

Theoretical study of closo-borate derivatives of general type [BnHn-1COR]2– (n = 6, 10, 12; R = H, CH3, NH2, OH, OCH3) – Borylated analogue of organic carbonyl compounds

(2020) Ilya N. Klyukin et al.   POLYHEDRON

Exploration of Br⋯O halogen bonding interactions in dinuclear vanadium(V) complexes with Schiff base ligands

(2020) Snehasish Thakur et al.   POLYHEDRON

Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations

(2020) Sebastián Rojas et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Reaction prediction via atomistic simulation: from quantum mechanics to machine learning

(2020) Pei-Lin Kang et al.   iScience

Atomic Charges in Describing Properties of Aromatic Molecules

(2019) Valia Nikolova et al.   JOURNAL OF ORGANIC CHEMISTRY

Theoretical Study of Halogenated B12HnX(12–n)2– (X = F, Cl, Br)

(2019) Manish Sharma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Chemical Bonding and Bonding Models of Main-Group Compounds

(2019) Lili Zhao et al.   CHEMICAL REVIEWS

QTAIM study of Al Al bonding in [LiAl2H4]− complex anions

(2019) Martin Breza   POLYHEDRON

Boron: Its role in energy related research and applications

(2019) Zhenguo Huang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Density Functional Theory (DFT)-Based Bonding Analysis Correlates Ligand Field Strength with 99Ru Mössbauer Parameters of Ruthenium–Nitrosyl Complexes

(2019) Masashi Kaneko et al.   INORGANIC CHEMISTRY

Hydrated Metal Ion Salts of the Weakly Coordinating Fluoroanions PF6–, TiF62–, B12F122–, Ga(C2F5)4–, B(3,5-C6H3(CF3)2)4–, and Al(OC(CF3)3)4–. In Search of the Weakest HOH···F Hydrogen Bonds

(2019) Matthew R. Lacroix et al.   INORGANIC CHEMISTRY

Boron agents for neutron capture therapy

(2019) Kuan Hu et al.   COORDINATION CHEMISTRY REVIEWS

Structure of (SiEt 3 ) 2 (B 12 F 12 ). Another example of R 3 Si F E bridge bonding (E=B, Al, Si)

(2018) M. Malischewski et al.   JOURNAL OF FLUORINE CHEMISTRY

Global and local reactivity descriptors based on quadratic and linear energy models for α ,β -unsaturated organic compounds

(2018) Javier Oller et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Deciphering chemical bonding in BnHn2− (n = 2–17): flexible multicenter bonding

(2017) Yan-Fang Shen et al.   RSC Advances

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

(2016) Luis Domingo et al.   MOLECULES

Jahn–Teller Effect in the B12F12 Radical Anion and Energetic Preference of an Octahedral B6(BF2)6 Cluster Structure over an Icosahedral Structure for the Elusive Neutral B12F12

(2015) Moritz Malischewski et al.   INORGANIC CHEMISTRY

Theoretical study of B12HnF(12−n)2− species

(2015) Manish Sharma et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu–(H)B Interaction in [Cu2(bipy)2B10H10]

(2013) Anna V. Vologzhanina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The electronic structure of nido-B10H14 and [6-Ph-nido-6-CB9H11]− in terms of Bader’s theory (AIM)

(2012) E.G. Kononova et al.   JOURNAL OF MOLECULAR STRUCTURE

Parr’s index to describe both electrophilicity and nucleophilicity

(2012) Syun-ichi Kiyooka et al.   TETRAHEDRON LETTERS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The nucleophilicity N index in organic chemistry

(2011) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

exo-Substituent effects in halogenated icosahedral (B12H122–) and octahedral (B6H62–) closo-borane skeletons: chemical reactivity studied by experimental and quantum chemical methods

(2009) Martin Lepšík et al.   COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Cyclic oxonium derivatives of polyhedral boron hydrides and their synthetic applications

(2008) Andrey A. Semioshkin et al.   DALTON TRANSACTIONS