Results 201 to 210 of about 811,421 (270)

Pinning Down Small Populations of Photoinduced Intermediates Using Transient Absorption Spectroscopy and Time-Dependent Density Functional Theory Difference Spectra to Provide Mechanistic Insight into Controlling Pyridine Azo Dynamics with Protons. [PDF]

J Phys Chem Lett
Knepp ZJ, Hamburger RC, Thongchai IA, Englehart K, Sorto K, Jaffer A, Young ER, Fredin LA.   +7 more
europepmc   +1 more source

Noncovalently bound excited-state dimers: a perspective on current time-dependent density functional theory approaches applied to aromatic excimer models.

RSC Adv, 2022
Hancock AC, Goerigk L.
europepmc   +1 more source

Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes. [PDF]

ACS Omega, 2020
Mocci P, Malloci G, Bosin A, Cappellini G.   +3 more
europepmc   +1 more source

Time-Dependent Electronic Populations in Fragment-Based Time-Dependent Density Functional Theory [PDF]

, 2015
Martín A. Mosquera, Adam Wasserman
openalex   +1 more source

Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation

, 2015
F. Franco de Carvalho, Ivano Tavernelli
openalex   +2 more sources

Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions. [PDF]

J Chem Theory Comput, 2020
De Santis M, Belpassi L, Jacob CR, Severo Pereira Gomes A, Tarantelli F, Visscher L, Storchi L.   +6 more
europepmc   +1 more source

The Role of Polar Functional Groups of the Special Pair on the Excites States in Terms of the Dielectric Environment: Screened Range Separated Time-Dependent Density Functional Theory

Fehime Hayal Geçit, Zühra Güneş, Murat Ertürk, Hüseyin Aksu   +3 more
openalex   +1 more source

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory [PDF]

, 2014
Thomas Olsen, Kristian S. Thygesen
openalex   +1 more source

Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics. [PDF]

J Phys Chem Lett, 2020
Peters LDM, Kussmann J, Ochsenfeld C.
europepmc   +1 more source

Simplified tuning of long-range corrected time-dependent density functional theory [PDF]

Aniket Mandal, John M. Herbert
openalex   +1 more source