Results 161 to 170 of about 1,214,634 (346)

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

Modulating Excited State Properties of Thermally Activated Delayed Fluorescence Molecules by Hybrid Long-Range and Short-Range Charge Transfer Strategy

, 2023
Xin Zhao, Huanling Liu, Qingfang Mu, jianzhong fan, Yuanyuan Xu   +4 more
openalex   +1 more source

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

A theoretical forecast of the hydrogen bond changes in the electronic excited state for BN and its derivatives

Open Physics, 2012
Wang Dandan, Hao Ce, Wang Se, Dong Hong, Qiu Jieshan   +4 more
doaj   +1 more source

Excited-State Energy Decomposition Analysis. [PDF]

Annu Rep Comput Chem
Gao J, Liu C, Chen K.
europepmc   +1 more source

Intramolecular Down‐ and Up‐Conversion in Dimeric Tetracene Complexes Centered via Platinum(II) and Palladium(II)

Advanced Functional Materials, EarlyView.
Metal‐tetracene dimeric complexes are synthesized through the pyridyl coordination to either Pt(II) or Pd(II). Photophysical properties are systematically compared as a function of the metal using steady‐state and time‐resolved spectroscopy. The Pt(II) dimer exhibits efficient intramolecular singlet fission and subsequent intramolecular up‐conversion ...
Yifan Bo, Yuxuan Hou, Melchor Matabuena, Rik R. Tykwinski, Dirk M. Guldi   +4 more
wiley   +1 more source

Dispersion-Controlled Excited-State Dynamics in Azobenzene Photoisomerization. [PDF]

J Am Chem Soc
Sassmannshausen T, Oberhof N, Strauss MA, Slavov C, Wegner HA, Dreuw A, Wachtveitl J.   +6 more
europepmc   +1 more source

Molecular Design forOptically Induced Magnetization:Targeting Excited State Orbital Degeneracy in Tungsten(V) Complexes

Ian E. Ramsier (21392863), Alysia Mandato (10789821), Sunil Saxena (595882), Wesley J. Transue (1851766)   +3 more
openalex   +1 more source

Excited-State Electronic Structure of Molecules Using Many-Body Green's Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP

, 2019
Gianluca Tirimbó, Vivek Sundaram, Onur Çaylak, Wouter Scharpach, Javier Sijen, Cornelia Junghans, Joshua D. Brown, Felipe Zapata Ruiz, Nicolas Renaud, Jens Wehner, Björn Baumeier   +10 more
openalex   +1 more source

Interband, intraband, and excited-state direct photon absorption of silicon and germanium nanocrystals embedded in a wide band-gap lattice [PDF]

, 2007
Ceyhun Bulutay
openalex   +1 more source