Results 91 to 100 of about 811,445 (252)

Structural, Electronic and Vibrational Properties of B₂₄N₂₄ Nanocapsules: Novel Anodes for Magnesium Batteries

Nanomaterials
We report on DFT-TDDFT studies of the structural, electronic and vibrational properties of B24N24 nanocapsules and the effect of encapsulation of homonuclear diatomic halogens (Cl2, Br2 and I2) and chalcogens (S2 and Se2) on the interaction of the B24N24
Domenico Corona, Francesco Buonocore, Friedhelm Bechstedt, Massimo Celino, Olivia Pulci   +4 more
doaj   +1 more source

Antibacterial activities, DFT and QSAR studies of quinazolinone compounds

Bulletin of the Chemical Society of Ethiopia, 2016
The quinazolinone compounds (1 and 2) in this work were examined for their in vitro antibacterial activities against gram-positive (Staphylococcus aureus) and gram-negative bacteria (Klebsiella pneumonia, Proteus bacilli and Shigella flexneri).
A. G. Al-Sehemi, A. Irfan, S. A. Alrumman, A. E. Hesham   +3 more
doaj   +1 more source

Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches [PDF]

Royal Society Open Science, 2018
A thorough analysis of the photophysical properties involved in electronic transitions in excitation–emission spectra of xylene isomers has been carried out using the time-dependent density functional theory (PBEPBE/6-31 + G(d,p)) method.
Muhammad Farooq Saleem Khan, Jing Wu, Bo Liu, Cheng Cheng, Mona Akbar, Yidi Chai, Aisha Memon   +6 more
doaj   +1 more source

Perspective: Fundamental aspects of time-dependent density functional theory.

Journal of Chemical Physics, 2016
In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials ...
N. Maitra
semanticscholar   +1 more source

Fragment-Based Time-Dependent Density Functional Theory

Physical Review Letters, 2013
Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique single-particle potential (dubbed time-dependent partition potential) which, when added to each of the pre-selected ...
Daniel Jensen, Martín A. Mosquera, Adam Wasserman   +2 more
openaire   +5 more sources

Adiabatic approximation in time-dependent reduced-density-matrix functional theory [PDF]

, 2010
With the aim of describing real-time electron dynamics, we introduce an adiabatic approximation for the equation of motion of the one-body reduced-density matrix (one-matrix).
Pankratov, Oleg, Requist, Ryan
core   +1 more source

Benchmarking time-dependent density functional theory for singlet excited states of thermally activated delayed fluorescence chromophores

Physical Review Research, 2022
Thermally activated delayed fluorescence (TADF) is the internal conversion of triplet excitons into singlet excitons via reverse intersystem crossing. TADF can significantly enhance the efficiency of organic light-emitting diodes (OLEDs).
Xiaopeng Wang, Siyu Gao, Mingwen Zhao, Noa Marom   +3 more
doaj   +1 more source

Effective Maxwell equations from time-dependent density functional theory

, 2010
The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from time-dependent density ...
E, Weinan, Lu, Jianfeng, Yang, Xu
core   +2 more sources

Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals

npj Computational Materials
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices.
Luca Binci, Nicola Marzari, Iurii Timrov
doaj   +1 more source

Application of time-dependent density functional theory to optical activity [PDF]

, 1998
As part of a general study of the time-dependent local density approximation (TDLDA), we here report calculations of optical activity of chiral molecules.
A. Breest, A. Moscowitz, A. Rank, A. Rubio, A. Zangwill, A.E. Hansen, A.E. Hansen, C. Jamorski, C. Ullrich, D. Caldwell, D. Ceperley, D. Cohen, E.U. Condon, F. Alasia, G. F. Bertsch, G. Orlandi, H. Koch, H. Zhong, I.B. Khriplovich, J. Chelikowsky, J. Perdew, J.M. Hawkins, J.P. Perdew, K. Yabana, K. Yabana, K. Yabana, L. Kleinman, M. Carnell, M. Feyereisen, M. Pericou-Cayere, M. Petersilka, M. Stener, M.E. Casida, N. Troullier, P.L. Polavarapu, R. Ettl, R. van Leeuwen, R.A. Harris, Y. Luo, Y. Luo, Z.H. Levine   +40 more
core   +2 more sources