Results 281 to 290 of about 827,605 (367)

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Open Physics, 2014
López-Tarifa Pablo, Hervé du Penhoat Marie-Anne, Vuilleumier Rodophe, Gaigeot Marie-Pierre, Rothlisberger Ursula, Tavernelli Ivano, Le Padellec Arnaud, Champeaux Jean-Philippe, Alcamí Manuel, Moretto-Capelle Patrick, Martín Fernando, Politis Marie-Françoise   +11 more
doaj   +1 more source

Charge‐Transfer Excitations: A Challenge for Time‐Dependent Density Functional Theory That Has Been Met

, 2017
S. Kümmel
semanticscholar   +1 more source

Poly(1,4‐anthraquinone) as an Organic Electrode Material: Interplay of the Electronic and Structural Properties due to the Unusual Lone‐Pair‐π Conjugation

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
In this study, the unique role of the unusual lone‐pair‐π conjugation mechanism in poly(1,4‐anthraquinone) (P14AQ) is explored as an organic electrode material. Unlike traditional π‐π interactions, P14AQ's conjugation involves lone pairs of oxygen atoms interacting with the π cloud of adjacent units, enabling stable charge transport even with minimal π‐
Xiaotong Zhang, Piotr de Silva
wiley   +1 more source

Removing Homocoupling Defects in Alkoxy/Alkyl‐PBTTT Enhances Polymer:Fullerene Co‐Crystal Formation and Stability

Advanced Functional Materials, EarlyView.
PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu, Jochen Vanderspikken, Paola Mantegazza, Stefania Moro, Mouna Hamid, Sigurd Mertens, Niko Van den Brande, Laurence Lutsen, Vincent Lemaur, David Beljonne, Giovanni Costantini, Koen Vandewal, Bruno Van Mele, Wouter Maes, Bart Goderis   +14 more
wiley   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

Journal of Physical Chemistry Letters, 2018
Yang Yang, Tanner Culpitt, S. Hammes‐Schiffer   +2 more
semanticscholar   +1 more source

Joule‐Assisted Nanotherapeutic Urethral Stent (JANUS) for Spatiotemporal Theragenerative Treatment of Urethral Strictures

Advanced Functional Materials, EarlyView.
Joule‐assisted nanotherapeutic urethral stent harnesses a smart, biodegradable magnesium stent to orchestrate spatiotemporal theragenerative therapy for urethral strictures. Magnetically induced Joule heating enables on‐demand drug release and bacterial ablation, while simultaneously guiding urothelial regeneration.
Yuhyun Na, Yubeen Park, Hyun Lee, Song Hee Kim, Seojoon Bang, Hyeong Seok Kang, Chan Ho Moon, Ju Yeong Gwon, Jong Hwa Seo, Min‐Ho Kang, Soo‐Hong Lee, Gi Doo Cha, Wooram Park, Heemin Kang, Jung‐Hoon Park, Hyun‐Do Jung   +15 more
wiley   +1 more source

Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory. [PDF]

Int J Mol Sci, 2018
Makkonen E, Rinke P, Lopez-Acevedo O, Chen X.   +3 more
europepmc   +1 more source

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

, 2018
M. W. Hanson-Heine, M. George, N. Besley
semanticscholar   +1 more source