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
Evaluation of hydrogen bond networks in cellulose Iβ and II crystals using density functional theory and Car-Parrinello molecular dynamics.
Sign Up to like & getrecommendations! Published in 2017 at "Carbohydrate research"
DOI: 10.1016/j.carres.2017.07.001
Abstract: Crystal models of cellulose Iβ and II, which contain various hydrogen bonding (HB) networks, were analyzed using density functional theory and Car-Parrinello molecular dynamics (CPMD) simulations. From the CPMD trajectories, the power spectra of the… read more here.
Keywords: density functional; car parrinello; parrinello molecular; using density ... See more keywords
Studying the effects of the configuration of doped Al atoms on the conductive properties of boron nitride nanotube using density functional theory
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2016.12.026
Abstract: Abstract In this paper, we study the effects of the configuration of two Al atoms doped into the unit cell of (7, 0) BNNTs, on their structural and electronic properties in solid state using density functional… read more here.
Keywords: density functional; using density; density; functional theory ... See more keywords
Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00070
Abstract: Ab initio treatments of interexcited state internal conversion (IC) are more often than not missing from exciton dynamic descriptions, because of their inherent complexity. Here, we define "interexcited state IC" as a same-spin nonradiative transition… read more here.
Keywords: theory; using density; functional theory; based methods ... See more keywords
Computing Resonant Inelastic X-Ray Scattering Spectra Using The Density Matrix Renormalization Group Method
Sign Up to like & getrecommendations! Published in 2018 at "Scientific Reports"
DOI: 10.1038/s41598-018-29218-8
Abstract: We present a method for computing the resonant inelastic x-ray scattering (RIXS) spectra in one-dimensional systems using the density matrix renormalization group (DMRG) method. By using DMRG to address this problem, we shift the computational… read more here.
Keywords: resonant inelastic; inelastic ray; density matrix; using density ... See more keywords
On the heat of formation of ye'elimite Ca4Al6O12.SO4 using density functional theory
Sign Up to like & getrecommendations! Published in 2019 at "Advances in Cement Research"
DOI: 10.1680/jadcr.18.00128
Abstract: The heat of formation of ye'elimite Ca4Al6O12.SO4 was calculated using density functional theory (DFT). The crystallographic ground state of ye'elimite is the orthorhombic Pcc2 modification in agre... read more here.
Keywords: elimite ca4al6o12; density functional; heat formation; ca4al6o12 so4 ... See more keywords