Results 151 to 160 of about 811,421 (270)

Optical Activity of Spin-Forbidden Electronic Transitions in Metal Complexes from Time-Dependent Density Functional Theory with Spin-Orbit Coupling. [PDF]

ChemistryOpen, 2022
Ludowieg HD, Srebro-Hooper M, Crassous J, Autschbach J.   +3 more
europepmc   +1 more source

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

, 2017
Marco Micciarelli, Basile F. E. Curchod, Sara Bonella, C. Altucci, Mohammadhassan Valadan, Ursula Röthlisberger, Ivano Tavernelli   +6 more
openalex   +2 more sources

The Difference between Plasmon Excitations in Chemically Heterogeneous Gold and Silver Atomic Clusters

Molecules
Weak doping can broaden, shift, and quench plasmon peaks in nanoparticles, but the mechanistic intricacies of the diverse responses to doping remain unclear.
Fanjin Zeng, Lin Long, Shuyi Wang, Xiong Li, Shaohong Cai, Dongxiang Li   +5 more
doaj   +1 more source

Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. [PDF]

J Chem Phys, 2021
Yang J, Ou Q, Pei Z, Wang H, Weng B, Shuai Z, Mullen K, Shao Y.   +7 more
europepmc   +1 more source

Electrical Conductivity of Warm Dense Hydrogen from Ohm's Law and Time-Dependent Density Functional Theory [PDF]

Kushal Ramakrishna, Mani Lokamani, Attila Cangi   +2 more
openalex   +1 more source

Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO₂ Nanotube for Water-Splitting Applications. [PDF]

Nanomaterials (Basel), 2021
Lin YP, Isakoviča I, Gopejenko A, Ivanova A, Začinskis A, Eglitis RI, D'yachkov PN, Piskunov S.   +7 more
europepmc   +1 more source

Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges. [PDF]

J Chem Phys, 2022
Liang W, Pei Z, Mao Y, Shao Y.
europepmc   +1 more source

Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids

npj Computational Materials
First-principles electron dynamics calculations can be applied in the investigation of a wide range of ultrafast phenomena in attosecond physics. They offer unique microscopic insight into light-induced ultrafast phenomena in both gas and condensed ...
Shunsuke A. Sato, Hannes Hübener, Umberto De Giovannini, Angel Rubio   +3 more
doaj   +1 more source

Aggregation-Induced Emission with Alkynylcoumarin Dinuclear Gold(I) Complexes: Photophysical, Dynamic Light Scattering, and Time-Dependent Density Functional Theory Studies. [PDF]

Inorg Chem, 2022
Cunha C, Pinto A, Galvão A, Rodríguez L, Seixas de Melo JS.   +4 more
europepmc   +1 more source

Singlet - triplet gaps in polymers from range-separated time dependent density functional theory [PDF]

, 2012
Birgit Kociper
openalex   +1 more source