Theoretical Design of Stable Pentacoordinate Boron Compounds

11B NMR Chemical Shift Predictions via Density Functional Theory and Gauge-Including Atomic Orbital Approach: Applications to Structural Elucidations of Boron-Containing Molecules

(2019) Peng Gao et al.   ACS Omega

Transition-Metal-Like Behavior of Monovalent Boron Compounds: Reduction, Migration, and Complete Cleavage of CO at a Boron Center

(2018) Hao Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

(2016) Haoyu S. Yu et al.   Chemical Science

The stability of η2-H2 borane complexes – a theoretical investigation

(2014) László Könczöl et al.   DALTON TRANSACTIONS

Synthesis and Characterization of Terpyridine-Supported Boron Cations: Evidence for Pentacoordination at Boron

(2013) Gregory P. McGovern et al.   INORGANIC CHEMISTRY

Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

(2013) Sebastian Kozuch et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Pentacoordinate Boron-Containing π-Electron System with Cl–B–Cl Three-Center Four-Electron Bonds

(2013) Chuandong Dou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Activation of the Si–B Interelement Bond: Mechanism, Catalysis, and Synthesis

(2012) Martin Oestreich et al.   CHEMICAL REVIEWS

Seeking for parameter-free double-hybrid functionals: The PBE0-DH model

(2011) Eric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

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

A Hypervalent Pentacoordinate Boron Compound with an N−B−N Three-Center Four-Electron Bond

(2011) Yuichi Hirano et al.   JOURNAL OF ORGANIC CHEMISTRY

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

(2011) Sebastian Kozuch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hypercoordinate Silicon Complexes Based on Hydrazide Ligands. A Remarkably Flexible Molecular System

(2008) Daniel Kost et al.   ACCOUNTS OF CHEMICAL RESEARCH

”Developing paradigms of chemical bonding: adaptive natural density partitioning

(2008) Dmitry Yu. Zubarev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS