Results 251 to 260 of about 25,810,809 (294)
Electrospun Wood‐Derived Biopolymers as Electrodes in Electrochemical Energy Storage Technologies
Advanced Functional Materials, EarlyView.Electrospinning transforms wood‐derived cellulose and lignin into architecturally defined, binder‐free carbon electrodes with tuneable porosity and functionality. This review shows how fibre design enables decoupled charge and mass transport, enhancing performance across battery systems, while identifying key challenges in spinnability, scalability ...
Michael W. Thielke +3 more
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Ionic Precursors Transformed Into Vinyl Acetate Synthesis Catalyst via Reaction‐Driven Restructuring
Advanced Functional Materials, EarlyView.This work demonstrates that a simple physical mixture of Pd and Au ionic precursors, KOAc promoter, and SiO2 support can transform into a highly active vinyl acetate synthesis catalyst through reaction‐driven restructuring. The results highlight reaction‐induced restructuring as an innovative and sustainable catalyst design strategy.
Byeong Jun Cha +11 more
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Coordinated Architectural and Chemical Reinforcement in the Crushing Mandible of a Soldier Termite
Advanced Functional Materials, EarlyView.The crushing mandible of a soldier termite withstands substantial biting loads despite lacking mineral. Its cuticle is partitioned: convex teeth pair hardness and zinc enrichment with aligned chitin fibers for contact durability, while stiffer concave regions between teeth carry bending loads.
Andrew Tran Nguyen +16 more
wiley +1 more source
Density-functional theory for time-dependent systems
Physical Review A, 1987 The time-dependent density-functional theory of Runge and Gross [Phys. Rev. Lett. 52, 997 (1984)] is reexamined on the basis of its limitations, and the criticisms raised by Xu and Rajagopal [Phys. Rev. A 31, 2682 (1985)] are addressed, within the imposition of natural boundary conditions of vanishing density and potential at infinity.
, Dhara, , Ghosh
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General excitations in time-dependent density functional theory
The Journal of Chemical Physics, 2007 A general framework within time-dependent density functional theory is presented for the calculation of excitations to states of arbitrary multiplicity in molecular systems with a non-singlet ground state. The proposed approach combines generalized orbital excitation operators designed to generate excited states which have well-defined multiplicities ...
Olav, Vahtras, Zilvinas, Rinkevicius
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TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
Annual Review of Physical Chemistry, 2003▪ Abstract Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrödinger equations, the Kohn-Sham ...
M A L, Marques, E K U, Gross
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Memory in Time-Dependent Density Functional Theory
Physical Review Letters, 2002Exact time-dependent density functionals remember both the entire history of the density and the initial wave function. We show that the two effects are intimately related, and all history dependence can be written as initial-state dependence, including that of the exchange-correlation kernel.
Neepa T, Maitra +2 more
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Relativistic time-dependent density functional theories
Chemical Society Reviews, 2018The foundations, formalisms, technicalities, and practicalities of relativistic time-dependent density functional theories (R-TD-DFT) for spinor excited states of molecular systems containing heavy elements are critically reviewed.
Wenjian Liu, Yunlong Xiao
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Pseudospectral time-dependent density functional theory
The Journal of Chemical Physics, 2008Time-dependent density functional theory (TDDFT) is implemented within the Tamm-Dancoff approximation (TDA) using a pseudospectral approach to evaluate two-electron repulsion integrals. The pseudospectral approximation uses a split representation with both spectral basis functions and a physical space grid to achieve a reduction in the scaling behavior
Chaehyuk, Ko +4 more
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Excitons in Time-Dependent Density-Functional Theory
2014This chapter gives an overview of the description of the optical and dielectric properties of bulk insulators and semiconductors in time-dependent density-functional theory (TDDFT), with an emphasis on excitons. We review the linear-response formalism for periodic solids, discuss excitonic exchange-correlation kernels, calculate exciton binding ...
Carsten A, Ullrich, Zeng-hui, Yang
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