Results 51 to 60 of about 307,150 (283)

Design of A-D-A-Type Organic Third-Order Nonlinear Optical Materials Based on Benzodithiophene: A DFT Study

Nanomaterials, 2022
The acceptor-donor-acceptor (A-D-A) type conjugated organic molecule has been widely applied in the organic optoelectronics field. A total of Nine compounds (1–9) were designed under the A-D-A framework, with the electron donor benzodithiophene as the ...
Pingping Gong, Lili An, Junfeng Tong, Xinpeng Liu, Zezhou Liang, Jianfeng Li   +5 more
doaj   +1 more source

Polarization‐resolved femtosecond Vis/IR spectroscopy tailored for resolving weak signals in biological samples using minimal sample volume

FEBS Open Bio, EarlyView.
Unique biological samples, such as site‐specific mutant proteins, are available only in limited quantities. Here, we present a polarization‐resolved transient infrared spectroscopy setup with referencing to improve signal‐to‐noise tailored towards tracing small signals. We provide an overview of characterizing the excitation conditions for polarization‐
Clark Zahn, Karsten Heyne
wiley   +1 more source

Improved McClelland and Koolen–Moulton bounds for distance energy of a graph

Journal of Inequalities and Applications, 2018
Let G be a graph with n vertices and m edges. The term energy of a graph G was introduced by I. Gutman in chemistry due to its relevance to the total π-electron energy of a carbon compound.
G. Sridhara, M. R. Rajesh Kanna, R. Pradeep Kumar, D. Soner Nandappa   +3 more
doaj   +1 more source

Bounds of Degree-Based Molecular Descriptors for Generalized F-sum Graphs

Discrete Dynamics in Nature and Society, 2021
A molecular descriptor is a mathematical measure that associates a molecular graph with some real numbers and predicts the various biological, chemical, and structural properties of the underlying molecular graph. Wiener (1947) and Trinjastic and Gutman (
Jia Bao Liu, Sana Akram, Muhammad Javaid, Abdul Raheem, Roslan Hasni   +4 more
doaj   +1 more source

Singular Structure and Enhanced Friedel Oscillations in the Two-Dimensional Electron Gas

, 2001
We calculate the leading order corrections (in $r_s$) to the static polarization $\Pi^{*}(q,0,)$, with dynamically screened interactions, for the two-dimensional electron gas.
A. Czachor, A. Neumayr, A. V. Chubukov, C. F. Richardson, D. C. Langreth, E. Engel, F. Cornu, F. Stern, G. D. Mahan, I. G. Khalil, K. Rapcewicz, K. Sturm, L. Calmels, M. Teter, N. D. Mermin, N. W. Ashcroft, P. C. Hohenberg, P. F. Maldague, R. Cenni, R. Cenni, W. Kohn   +20 more
core   +1 more source

Electronic excitations from a linear-response range-separated hybrid scheme [PDF]

, 2013
We study linear-response time-dependent density-functional theory (DFT) based on the single-determinant range-separated hybrid (RSH) scheme, i.e. combining a long-range Hartree-Fock exchange kernel with a short-range DFT exchange-correlation kernel, for ...
Rebolini, Elisa, Savin, Andreas, Toulouse, Julien   +2 more
core   +1 more source

Molecular dynamics simulations of positively selected codons in FcγRI reveal novel biochemical binding properties

FEBS Open Bio, EarlyView.
Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young, Omar Arias‐Gaguancela, Fiona Gibson, Morgan Grainger, Jodie Score, Amit Nathubhai, Mauricio Cafiero, Lee Richard Machado   +7 more
wiley   +1 more source

Photodissociation dynamics of the NH molecule under intense VUV pulses

Physical Review Research, 2020
Photodissociation dynamics of the NH molecule excited from the triplet ground X^{3}Σ^{−} to 2^{3}Π state by resonant intense VUV pulses have been comprehensively investigated by the recently proposed theoretical treatment involving the electron-rotation ...
Yan Rong Liu, Yong Wu, Jian Guo Wang, Oriol Vendrell, Victor Kimberg, Song Bin Zhang   +5 more
doaj   +1 more source

Microscopic mechanisms of dephasing due to electron-electron interactions

, 2003
We develop a non-perturbative numerical method to study tunneling of a single electron through an Aharonov-Bohm ring where several strongly interacting electrons are bound. Inelastic processes and spin-flip scattering are taken into account.
A. Stern, A.E. Hansen, B.R. Bułlka, D. Boese, D. Golubev, D. Golubev, E. Buks, E. Schuster, E.G. Emberly, E.V. Anda, F. Schopfer, G. Hackenbroich, G. Hackenbroich, G. Timp, H. Ness, H. Ness, H. Ness, H. Ness, H.M. Pastawski, J. Bonča, J. Bonča, J. Bonča, J. König, K. Haule, L.E.F.F. Torres, N. Wingreen, N. Wingreen, O. Entin-Wohlman, P. Mohanty, P. Mohanty, P.A. Mello, R. Webb, R. Žitko, S. Xiong, S.K. Joshi, W. Hofstetter   +35 more
core   +1 more source

Electron Fabry-Perot interferometer with two entangled magnetic impurities [PDF]

, 2006
We consider a one-dimensional (1D) wire along which single conduction electrons can propagate in the presence of two spin-1/2 magnetic impurities. The electron may be scattered by each impurity via a contact-exchange interaction and thus a spin-flip ...
Ciccarello, F., Omar, Y., Palma, G. M., Vieira, V. R., Zarcone, M.   +4 more
core   +2 more sources