Results 71 to 80 of about 205,731 (294)
Torsional anharmonicity in the conformational thermodynamics of flexible molecules [PDF]
, 2005 We present an algorithm for calculating the conformational thermodynamics of large, flexible molecules that combines ab initio electronic structure theory calculations with a torsional path integral Monte Carlo (TPIMC) simulation.
Clary, David C., Miller, Thomas F., III
core
Structure of the icosahedral Ti-Zr-Ni quasicrystal
, 2002 The atomic structure of the icosahedral Ti-Zr-Ni quasicrystal is determined by invoking similarities to periodic crystalline phases, diffraction data and the results from ab initio calculations.
A. E. Carlsson +81 more
core +1 more source
Nonconventional screening of the Coulomb interaction in FexOy clusters: An ab-initio study [PDF]
, 2017 From microscopic point-dipole model calculations of the screening of the Coulomb interaction in non-polar systems by polarizable atoms, it is known that screening strongly depends on dimensionality. For example, in one dimensional systems the short range
Bluegel, S. +5 more
core +2 more sources
Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals
Advanced Functional Materials, EarlyView.Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser +6 more
wiley +1 more source
Spin Defects in Hexagonal Boron Nitride as 2D Strain Sensors
Advanced Functional Materials, EarlyView.We demonstrate that boron‐vacancy (VB${\rm V}_{\rm B}$) centers in hexagonal boron nitride (hBN) enable quantitative strain sensing with sub‐micrometer resolution. Using this approach under continuously tunable in‐plane stress, we precisely quantify strain‐induced shifts of the E2g${\rm E}_{2{\rm g}}$ Raman mode in multilayer hBN, establishing VB${\rm ...
Zhao Mu +7 more
wiley +1 more source
Quantum plasmonics: from jellium models to ab initio calculations
Nanophotonics, 2016 Light-matter interaction in plasmonic nanostructures is often treated within the realm of classical optics. However, recent experimental findings show the need to go beyond the classical models to explain and predict the plasmonic response at the ...
Varas Alejandro +4 more
doaj +1 more source
, 2014 We have investigated the ultracold interspecies scattering properties of metastable triplet He and Rb. We performed state-of-the-art ab initio calculations of the relevant interaction potential, and measured the interspecies elastic cross section for an ...
Flores, A. S. +7 more
core +1 more source
Advanced Functional Materials, EarlyView.Two pyridinium‐based ionic liquid templated hybrid manganese halides, (C4Py)2[MnCl4] and (C4Py)2[MnBr4], display similar bulk structures but show significantly different photoluminescence behaviors due to the bromine heavy‐atom effect. Their stable local Mn environments remain intact even in the molten state, allowing applications such as luminescence ...
Biswajit Bhattacharyya +22 more
wiley +1 more source
Rotating Neutron Stars with Relativistic Ab Initio Calculations
The Astrophysical JournalThe equation of state (EOS) of extremely dense matter is crucial for understanding the properties of rotating neutron stars. Starting from the widely used realistic Bonn potentials rooted in a relativistic framework, we derive EOSs by performing state-of-
Xiaoying Qu, Sibo Wang, Hui Tong
doaj +1 more source
Generalized Stacking Fault Energies of Aluminum Alloys–Density Functional Theory Calculations
Metals, 2018 Generalized stacking fault energies of aluminum alloys were calculated using density functional theory. Stacking fault energy of aluminum alloys was correlated with the d-electrons number of transition metal alloying elements. The tendency to twinning is
Marek Muzyk +2 more
doaj +1 more source