970 citations · 1.1k across the 16 of their papers we have counts for
17 papers
Axel Dieter Becke: Not just the "B" in "B3LYP"
Mark Earl Casida
There is hardly anyone doing electronic structure calculations on molecules who has not used the famous B3LYP functional. Many will even know that the "B" in B3LYP stands for Becke…
Test of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT to 3MC Transition-State Barrier for [Ru(N N)3]2+ Polypyridine Complexes in CH3CN
Ala Aldin M. H. M. Darghouth, Denis Magero, Mark E. Casida
Ruthenium(II) polypyridine compounds often have a relatively long lived triplet metalligand charge transfer (3MLCT) state, making these complexes useful as chromophores for photoac…
Test of the Orbital-Based LI3 Index as a Predictor of the Height of the MLCT MC Transition-State Barrier for Gas-Phase [Ru(NN)] Polypyridine Complexes
Denis Magero, Ala Aldin M. H. M. Darghouth, Mark E. Casida
Luminescence lifetimes of Ruthenium (II) polypyridine compounds is thought to be controlled by the barrier to conversion of triplet metal-ligand charge transfer (MLCT) state…
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
Abraham Ponra, Carolyne Bakasa, Anne Justine Etindele +1
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave functio…
A New Freely-Downloadable Hands-on Density-Functional Theory Workbook Using a Freely-Downloadable Version of deMon2k
Nabila B. Oozeer, Abraham Ponra, Anne Justine Etindele +1
One of us (MEC) developed a hands-on workbook for density-functional theory (DFT) during the summer of 2020. The idea was to have something that could be used to provide practical…
Practical Treatment of Singlet Oxygen with Density-Functional Theory and the Multiplet-Sum Method
Abraham Ponra, Anne Justine Etindele, Ousmanou Motapon +1
Singlet oxygen (O2) comes in two flavors -- namely the dominant lower-energy a 1 Delta g state and the higher-energy shorter-lived b 1 Sigma + g state -- and plays a key role in ma…
Computational Studies of Ruthenium and Iridium Complexes for Energy Sciences and Progress on Greener Alternatives
Denis Magero, Tarek Mestiri, Kamel Alimi +1
The energy sciences attempt to meet the increasing world-wide need for energy, as well as sustainability goals, by cleaner sources of energy, by new alternative sources of energy,…
Effect of Varying the TD-lc-DFTB Range-Separation Parameter on Charge and Energy Transfer in a Model Pentacene/Buckminsterfullerene Heterojunction
Ala Aldin M. H. M. Darghouth, Mark E. Casida, Xi Zhu +6
Density-functional tight binding (DFTB) has become a popular form of approximate density-functional theory (DFT) based upon a minimal valence basis set and neglect of all but two c…
Davydov-Type Excitonic Effects on the Absorption Spectra of Parallel-Stacked and Herringbone Aggregates of Pentacene: Time-Dependent Density-Functional Theory and Time-Dependent Density-Functional Tight Binding
Ala Aldin M. H. M. Darghouth, Gabriela Calinao Correa, Sacha Juillard +3
Exciton formation leads to J-bands in solid pentacene. Describing these exciton bands represents a challenge for both time-dependent (TD) density-functional theory (DFT) and for it…
Density-Functional Theory Study of the Optoelectronic Properties of π-Conjugated Copolymers for Organic Light-Emitting Diodes
Tarek Mestiri, Ala Aldin M. H. M. Darghouth, Mark E. Casida +1
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have…
Partial Density of States Ligand Field Theory (PDOS-LFT): Recovering a LFT-Like Picture and Application to Photoproperties of Ruthenium(II) Polypyridine Complexes
Denis Magero, Mark E. Casida, George Amolo +2
Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes. Comparison with X-ra…
Wavelets for Density-Functional Theory and Post-Density-Functional-Theory Calculations
Bhaarathi Natarajan, Mark E. Casida, Luigi Genovese +1
We give a fairly comprehensive review of wavelets and of their application to density-functional theory (DFT) and to our recent application of a wavelet-based version of linear-res…
Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory
Bhaarathi Natarajan, Luigi Genovese, Mark E. Casida +4
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are co…
Progress in Time-Dependent Density-Functional Theory
M. E. Casida, M. Huix-Rotllant
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction…
Real-Time Dynamics and Conical Intersections
Mark Earl Casida, Bhaarathi Natarajan, Thierry Deutsch
This book chapter is a general introduction to photo-dynamics. An outlined structure to the theoretical studies on classical/quantum/mixed dynamics were described from the literatu…
Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores
Miquel Huix-Rotllant, Andrei Ipatov, Angel Rubio +1
Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-c…
Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What is Missing in, and Corrections to, the TD-DFT Adiabatic Approximation
Miquel Huix-Rotllant, Mark E. Casida
In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of interacting electrons, al…