Results 11 to 20 of about 24,701,591 (295)

Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory. [PDF]

J Phys Chem Lett
In this work, we investigate the capability of using real-time time-dependent density functional theory (RT-TDDFT) in conjunction with a complex absorbing potential (CAP) to simulate the intermolecular Coulombic decay (ICD) processes following the ...
Wang YS, Zhong Manis JX, Rohan MC, Orlando TM, Kretchmer JS.   +4 more
europepmc   +3 more sources

Detection of Phenylalanine by Iridium Nanoclusters Using Time-Dependent Density Functional Theory Calculations [PDF]

ACS Omega
Neelam Agrawal, Ashok Singh Bahota, Areeba Khan, Rajni Chaudhary, Keshav Kumar Singh, Poonam Tandon   +5 more
doaj   +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
Asmaa B. El-Meligy, Safinaz H. El-Demerdash, Mohamed A. Abdel-Rahman, Mohamed A. M. Mahmoud, Tetsuya Taketsugu, Ahmed M. El-Nahas   +5 more
doaj   +2 more sources

Time-dependent density-functional theory [PDF]

Physical Chemistry Chemical Physics, 2009
Editorial.-- El pdf es la versión post-print.
Rubio, Angel, Marques, Miguel A. L.
openaire   +3 more sources

Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory [PDF]

, 2023
Time-dependent density functional theory (TD-DFT) is the most widely-used electronic structure method for excited states, due to a favorable combination of low cost and (in many contexts) semi-quantitative accuracy.
John, Herbert
core   +1 more source

Density-Matrix Coupled Time-Dependent Exchange-Correlation Functional Approximations

, 2019
We present a new class of nonadiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak features in the
Neepa T. Maitra (6333899), Lionel Lacombe (6333896)   +1 more
core   +5 more sources

Computational Study of Photodegradation Process and Conversion Products of the Antidepressant Citalopram in Water

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, Se Wang, Ying Lu, Kai Chen, Li Luo, Ce Hao   +5 more
doaj   +1 more source

Excitations in Time-Dependent Density-Functional Theory [PDF]

Physical Review Letters, 2003
4 pages, 1 ...
Appel, H., Gross, E. K. U., Burke, K.
openaire   +3 more sources

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

Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations [PDF]

, 2022
We present a new implementation for computing spin-orbit couplings (SOCs) within time-dependent density-functional theory (TD-DFT) framework in the stan- dard spin-conserving formulation as well in the spin-flip variant (SF-TD-DFT). This approach employs
Anna , Krylov, Pavel, Pokhilko, Saikiran, Kotaru   +2 more
core   +2 more sources