Detection of Phenylalanine by Iridium Nanoclusters Using Time-Dependent Density Functional Theory Calculations. [PDF]
ACS OmegaAgrawal N +5 more
europepmc +2 more sources
Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2-(2-Hydroxyphenyl)-1-azaazulene: A Density Functional Theory/Time-Dependent Density Functional Theory Study. [PDF]
ACS Omega, 2022 El-Meligy AB +5 more
europepmc +2 more sources
The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation [PDF]
Molecular Physics, 2022 The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavourable compute costs of electronic structure calculations with molecular size.
J. Talbot +2 more
semanticscholar +1 more source
Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory. [PDF]
Journal of Chemical Theory and Computation, 2023 We present a formulation of spin-conserving and spin-flip hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of solid-state systems ...
Yu-Ming Jin +4 more
semanticscholar +1 more source
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four. [PDF]
Journal of Chemical Theory and Computation, 2022 In this paper, the performance of more than 40 popular or recently developed density functionals is assessed for the calculation of 463 vertical excitation energies against the large and accurate QuestDB benchmark set.
Jiashu Liang +3 more
semanticscholar +1 more source
Molecules, 2023 Citalopram (CIT) is a commonly prescribed medication for depression. However, the photodegradation mechanism of CIT has not yet been fully analyzed. Therefore, the photodegradation process of CIT in water is studied by density functional theory and time ...
Yifan Shen +5 more
doaj +1 more source
Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory. [PDF]
Annual review of physical chemistry (Print), 2021 Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger than otherwise ...
N. Maitra
semanticscholar +1 more source
New developments in fission studies within the time-dependent density functional theory framework [PDF]
EPJ Web of Conferences, 2023 We have extended significantly the microscopic description of the fission process by examining a larger set of observables. We extract neutron and proton numbers of fission fragments, their spins and fission fragment relative orbital angular momentum and
Bulgac Aurel
doaj +1 more source
Fundamentals of Time-Dependent Density Functional Theory [PDF]
N/A, 2012 Part I Theory and Experiment - Why We Need TDDFT.- Part II Basic Theory.- PartIII Advanced Concepts.- Part IV Real-Time Dynamics.- Part V Numerical Aspects.- Part VI TDDFT vs Other Theoretical Techniques.
Ed. M.A.L. Marques +4 more
openaire +3 more sources
Time Evolution of Plasmonic Features in Pentagonal Ag Clusters
Molecules, 2023 In the present work, we apply recently developed real-time descriptors to study the time evolution of plasmonic features of pentagonal Ag clusters. The method is based on the propagation of the time-dependent Schrödinger equation within a singly excited ...
Nicola Domenis +5 more
doaj +1 more source