Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24769
Abstract: This work provides a novel interpretation of elementary processes of photophysical relevance from the standpoint of the electron density using simple model reactions. These include excited states of H2 taken as a prototype for a… read more here.
Keywords: energy; real space; chemical bonding; bonding excited ... See more keywords
Using density based indexes to characterize excited states evolution
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25750
Abstract: With the aim of offering new computational tools helping in the description of photochemical reactions and phenomena occurring at the excited state, we present in this work the capability of a density based index (Π)… read more here.
Keywords: index; using density; density based; excited states ... See more keywords
Following the evolution of excited states along photochemical reaction pathways
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26162
Abstract: Analyzing the behavior of potential energy surfaces (PESs) of diabatic excited states (ESs) becomes of crucial importance for a complete understanding of complex photochemical reactions. Since the definition of a compact representation for the transition… read more here.
Keywords: following evolution; evolution excited; states along; reaction ... See more keywords
A model electronic Hamiltonian to describe low‐lying d–d and metal‐to‐ligand charge‐transfer excited states of [Fe(bpy)3]2+
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26444
Abstract: A simple practical method to compute both d–d and metal‐to‐ligand charge‐transfer (MLCT) excited states of iron(II) polypyridyl complexes is proposed for use in simulation studies. Specifically, a model electronic Hamiltonian developed previously for d–d excited… read more here.
Keywords: ligand charge; low lying; model; metal ligand ... See more keywords
A fast approximate extension of the interacting quantum atoms energy decomposition to excited states
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26863
Abstract: An approach is developed for the fast calculation of the interacting quantum atoms energy decomposition (IQA) from the information contained in the first order reduced density matrix only. The proposed methodology utilizes an approximate exchange‐correlation… read more here.
Keywords: density; quantum atoms; excited states; energy ... See more keywords
The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22: Ab initio, DFT, and semiclassical MNDO‐MD simulations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27040
Abstract: Electronic excited states in the series of polyene molecules were explored. Optimal ground‐state geometry was used for the evaluation of vertical excitation energies. Results of a chosen set of functionals were compared to post‐HF methods… read more here.
Keywords: state; excited states; vertical excitation; mndo ... See more keywords
Excited states of ortho‐nitrobenzaldehyde as a challenging case for single‐ and multi‐reference electronic structure theory
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27093
Abstract: We present a large set of vertical excitation calculations for the ortho‐nitrobenzaldehyde (oNBA) molecule, which exhibits a very challenging excited‐state electronic structure like other nitroaromatic compounds. The single‐reference methods produce mostly consistent results up to… read more here.
Keywords: state; ortho nitrobenzaldehyde; reference; excited states ... See more keywords
Interacting fields in real-time AdS/CFT
Sign Up to like & getrecommendations! Published in 2017 at "Journal of High Energy Physics"
DOI: 10.1007/jhep03(2017)148
Abstract: A bstractWe compute time-ordered 2- and 3-pt correlation functions of CFT scalar operators between generic in/out states. The calculation is holographically carried out by considering a non backreacting AdS scalar field with a λϕ3 self-interaction… read more here.
Keywords: time ads; real time; interacting fields; time ... See more keywords
Holographic relations for OPE blocks in excited states
Sign Up to like & getrecommendations! Published in 2019 at "Journal of High Energy Physics"
DOI: 10.1007/jhep03(2019)058
Abstract: A bstractWe study the holographic duality between boundary OPE blocks and geodesic integrated bulk fields in quotients of AdS3 dual to excited CFT states. The quotient geometries exhibit non-minimal geodesics between pairs of spacelike separated… read more here.
Keywords: duality; ope blocks; excited states; holographic relations ... See more keywords
Bicomplex Harmonic and Isotonic Oscillators: The Excited States
Sign Up to like & getrecommendations! Published in 2017 at "Advances in Applied Clifford Algebras"
DOI: 10.1007/s00006-017-0772-4
Abstract: We investigate the complete analytical solutions of quantum mechanical harmonic and isotonic oscillators formulated in the commutative ring of bicomplex numbers. We obtain the explicit closed form expressions for the excited eigenstates and corresponding energy… read more here.
Keywords: oscillators excited; harmonic isotonic; bicomplex harmonic; excited states ... See more keywords
One- and multiconfigurational study of excited states of He atom in a small impenetrable cavity
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2168-x
Abstract: AbstractThe system of ten low-lying electronic states of a helium atom placed in the center of an impenetrable spherical cavity of radius Rc is studied for the case of small cavities. The methods for numerical… read more here.
Keywords: multiconfigurational study; one multiconfigurational; cavity; excited states ... See more keywords