Results 191 to 200 of about 811,445 (252)

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

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

Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory. [PDF]

RSC Adv, 2020
Wang C, Shao J, Chen F, Sheng X.
europepmc   +1 more source

Use of noncollinear exchange‐correlation potentials in multiplet resolutions by time‐dependent density functional theory [PDF]

, 2006
Fan Wang, Tom Ziegler
openalex   +1 more source

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Open Physics, 2013
Curchod Basile, Penfold Thomas, Rothlisberger Ursula, Tavernelli Ivano   +3 more
doaj   +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

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

Adiabatic approximation of time-dependent density matrix functional response theory [PDF]

, 2007
Katarzyna Pernal, Klaas J. H. Giesbertz, O. V. Gritsenko, Evert Jan Baerends   +3 more
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

Time-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]− in aqueous solution [PDF]

, 2007
Piet Th. van Duijnen, Shannon N. Greene, Nigel G. J. Richards   +2 more
openalex   +1 more source