Results 51 to 60 of about 62,639 (186)

Many-body delocalization transition and relaxation in a quantum dot

, 2016
We revisit the problem of quantum localization of many-body states in a quantum dot and the associated problem of relaxation of an excited state in a finite correlated electron system.
Gornyi, I. V., Mirlin, A. D., Polyakov, D. G.   +2 more
core   +1 more source

Attosecond formation of charge-transfer-to-solvent states of aqueous ions probed using the core-hole-clock technique

Nature Communications
Charge transfer between molecules lies at the heart of many chemical processes. Here, we focus on the ultrafast electron dynamics associated with the formation of charge-transfer-to-solvent (CTTS) states following X-ray absorption in aqueous solutions of
E. Muchová, G. Gopakumar, I. Unger, G. Öhrwall, D. Céolin, F. Trinter, I. Wilkinson, E. Chatzigeorgiou, P. Slavíček, U. Hergenhahn, B. Winter, C. Caleman, O. Björneholm   +12 more
doaj   +1 more source

Spin density encodes intramolecular singlet exciton fission in pentacene dimers

Nature Communications, 2019
Singlet exciton fission – the separation of photoexcited singlet states into two triplet states – holds promise for enhancing photocurrents in photovoltaic technologies. Krishnapriya et al.
K. C. Krishnapriya, Palas Roy, Boregowda Puttaraju, Ulrike Salzner, Andrew J. Musser, Manish Jain, Jyotishman Dasgupta, Satish Patil   +7 more
doaj   +1 more source

Localization and delocalization errors in density functional theory and implications for band-gap prediction

, 2007
The band-gap problem and other systematic failures of approximate functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to delocalization and ...
Aron J. Cohen, J. P. Perdew, J. P. Perdew, Paula Mori-Sánchez, Weitao Yang   +4 more
core   +1 more source

Influence of the Solvent on the Stability of Aminopurine Tautomers and Properties of the Amino Group

Molecules, 2023
Amino derivatives of purine (2-, 6-, 8-, and N-NH2) have found many applications in biochemistry. This paper presents the results of a systematic computational study of the substituent and solvent effects in these systems.
Anna Jezuita, Paweł A. Wieczorkiewicz, Tadeusz M. Krygowski, Halina Szatylowicz   +3 more
doaj   +1 more source

Phase diagram of weak-magnetic-field quantum Hall transition quantified from classical percolation

, 2011
We consider magnetotransport in high-mobility 2D electron gas in a non-quantizing magnetic field. We employ a weakly chiral network model to test numerically the prediction of the scaling theory that the transition from an Anderson to a quantum Hall ...
Mkhitaryan, V. V., Ortuño, M., Raikh, M. E., Somoza, A. M.   +3 more
core   +1 more source

Timing the escape of a photoexcited electron from a molecular cage

Nature Communications
Charge transfer is fundamentally dependent on the overlap of the orbitals comprising the transport pathway. This has key implications for molecular, nanoscale, and quantum technologies, for which delocalization (and decoherence) rates are essential ...
Connor Fields, Aleksandra Foerster, Sadegh Ghaderzadeh, Ilya Popov, Bang Huynh, Filipe Junqueira, Tyler James, Sofia Alonso Perez, David A. Duncan, Tien-Lin Lee, Yitao Wang, Sally Bloodworth, Gabriela Hoffman, Mark Walkey, Richard J. Whitby, Malcolm H. Levitt, Brian Kiraly, James N. O’Shea, Elena Besley, Philip Moriarty   +19 more
doaj   +1 more source

Theoretical Hints to Optimize Energy Dissipation and Cell–Cell Response in Quantum Cellular Automata Based on Tetrameric and Bidimeric Cells

Magnetochemistry
This article is largely oriented towards the theoretical foundations of the rational design of molecular cells for quantum cellular automata (QCA) devices with optimized properties. We apply the vibronic approach to the analysis of the two key properties
Andrew Palii, Shmuel Zilberg, Boris Tsukerblat   +2 more
doaj   +1 more source

Chloride Ion Transport by the E. coli CLC Cl−/H+ Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study

Frontiers in Chemistry, 2018
We performed steered molecular dynamics (SMD) and umbrella sampling simulations of Cl− ion migration through the transmembrane domain of a prototypical E.
Chun-Hung Wang, Adam W. Duster, Baris O. Aydintug, MacKenzie G. Zarecki, Hai Lin   +4 more
doaj   +1 more source

Delocalization due to correlations in two-dimensional disordered systems

, 2004
We study the spectral statistics of interacting spinless fermions in a two-dimensional disordered lattice. Within a full quantum treatment for small few-particle-systems, we compute the low-energy many-body states numerically.
Vasseur, Gabriel, Weinmann, Dietmar
core   +2 more sources