Electronic structure of BN-aromatics: Choice of reliable computational tools

The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes

(2017) Zhiqiang Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

(2016) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

(2016) Joseph W. Knight et al.   Journal of Chemical Theory and Computation

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals

(2016) Lukas Gallandi et al.   Journal of Chemical Theory and Computation

The role of 2,3-dihydro-1-H-1,3,2-diazaboroles in luminescent molecules

(2015) Lothar Weber et al.   COORDINATION CHEMISTRY REVIEWS

NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules

(2015) H. H. Corzo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the relation between adiabatic time dependent density functional theory (TDDFT) and the ΔSCF-DFT method. Introducing a numerically stable ΔSCF-DFT scheme for local functionals based on constricted variational DFT

(2015) Young Choon Park et al.   MOLECULAR PHYSICS

Exchange-correlation potentials with proper discontinuities for physically meaningful Kohn-Sham eigenvalues and band structures

(2015) Andreas Görling   PHYSICAL REVIEW B

First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals

(2015) Ngoc Linh Nguyen et al.   PHYSICAL REVIEW LETTERS

A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin

(2014) Hristina R. Zhekova et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

(2014) Tobias Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

UV-Photoelectron Spectroscopy of BN Indoles: Experimental and Computational Electronic Structure Analysis

(2014) Anna Chrostowska et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two BN Isosteres of Anthracene: Synthesis and Characterization

(2014) Jacob S. A. Ishibashi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic Structure of 1,2-Dihydro[1,3,2]diazaborolo[1,5-a]pyridine in Comparison with the Parent Isoindole

(2013) Anna Chrostowska et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications

(2013) Mykhaylo Krykunov et al.   Journal of Chemical Theory and Computation

Recent Advances in Azaborine Chemistry

(2012) Patrick G. Campbell et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The implementation of a self-consistent constricted variational density functional theory for the description of excited states

(2012) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Range-Separated Exchange Functionals with Slater-Type Functions

(2012) Michael Seth et al.   Journal of Chemical Theory and Computation

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Boron-containing inhibitors of synthetases

(2011) Stephen J. Baker et al.   CHEMICAL SOCIETY REVIEWS

Metal-containing triarylboron compounds for optoelectronic applications

(2011) Zachary M. Hudson et al.   DALTON TRANSACTIONS

On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors

(2011) T. Körzdörfer   JOURNAL OF CHEMICAL PHYSICS

Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

(2011) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital Density Reconstruction for Molecules

(2011) M. Dauth et al.   PHYSICAL REVIEW LETTERS

Statistical exchange and the total energy of a crystal

(2010) John C. Slater et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Optical excitation energies, Stokes shift, and spin-splitting of C24H72Si14

(2010) Rajendra R. Zope et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen Storage by Boron−Nitrogen Heterocycles: A Simple Route for Spent Fuel Regeneration

(2010) Patrick G. Campbell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

UV-Photoelectron Spectroscopic Studies on 2-Arylethynyl-1,3,2-benzodiazaboroles†

(2010) Anna Chrostowska et al.   ORGANOMETALLICS

Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals

(2010) T. Körzdörfer et al.   PHYSICAL REVIEW B

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Boron Mimetics: 1,2-Dihydro-1,2-azaborines Bind inside a Nonpolar Cavity of T4 Lysozyme

(2009) Lijun Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.

(2009) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

An improved long-range corrected hybrid functional with vanishing Hartree–Fock exchange at zero interelectronic distance (LC2gau-BOP)

(2009) Jong-Won Song et al.   JOURNAL OF CHEMICAL PHYSICS

Koopmans’ springs to life

(2009) Ulrike Salzner et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent-field calculations of core excited states

(2009) Nicholas A. Besley et al.   JOURNAL OF CHEMICAL PHYSICS

How stable are 1,2-dihydro-1,2-azaborines toward water and oxygen?

(2009) Ashley N. Lamm et al.   Molecular BioSystems

When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors

(2009) T. Körzdörfer et al.   PHYSICAL REVIEW B

A Hybrid Organic/Inorganic Benzene

(2008) Adam J. V. Marwitz et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

B-N as a C-C substitute in aromatic systems

(2008) Michael J.D Bosdet et al.   CANADIAN JOURNAL OF CHEMISTRY

A revised electronic Hessian for approximate time-dependent density functional theory

(2008) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initiosimulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111)

(2008) Nataša Stojić et al.   PHYSICAL REVIEW B

Δself-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

(2008) Jeppe Gavnholt et al.   PHYSICAL REVIEW B

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B