Results 201 to 210 of about 170,778 (310)

Ab Initio Calculation of Energy Gap and Optical Gap of Organic Semiconductors PTCDA and PDI. [PDF]

Chemphyschem
Hsieh CM, Link T, Maas M, Koschek K, Neudecker T.   +4 more
europepmc   +1 more source

Electric‐Current‐Induced Phase Transformation in Cu6Sn5 Below Its Equilibrium Transition Temperature

Advanced Science, EarlyView.
Electric current induces a monoclinic‐to‐hexagonal phase transformation in Cu6Sn5 at a measured bulk temperature of ∼120°C, below the equilibrium transition temperature. Ex situ synchrotron x‐ray diffraction, TEM, and matched thermal controls show that current stressing promotes the formation of a retained hexagonal η‐phase post‐stress state not ...
Shih‐kang Lin, Shubhayan Mukherjee, Yu‐chen Liu, Jun Mizuno   +3 more
wiley   +1 more source

Tip-Enhanced Raman Images of Realistic Systems through Ab Initio Modeling. [PDF]

ACS Nano
Brezina K, Litman Y, Rossi M.
europepmc   +1 more source

Concurrent Terahertz Spin Excitations and Phase Shift Control in Fe4Nb2O9: A Material for Synergizing Computation and Communication Technologies

Advanced Science, EarlyView.
A multifunctional terahertz (THz) platform is demonstrated, in a model material Fe4Nb2O9, exhibiting a large intrinsic THz phase shift alongside distinct THz magnon excitations in its antiferromagnetic phase. This coexistence of phase modulation and spin dynamics offers a promising pathway toward integrated THz communication and magnonic computation ...
Brijesh Singh Mehra, Karan Datt Sharma, Sanjeev Kumar, Gaurav Dubey, Mitanshi Gupta, Ravi Shankar Singh, Dibakar Roy Chowdhury, Christine Martin, Antoine Maignan, Kiran Singh, Dhanvir Singh Rana   +10 more
wiley   +1 more source

Atomic-Scale Insights into Phosphorene-Ionic Liquid Interface with Ab Initio Molecular Dynamics. [PDF]

ACS Phys Chem Au
da Silva DAC, Colherinhas G, Fileti EE.
europepmc   +1 more source

Shear‐Induced Emergence of Aromatic Superlow‐Friction Interfaces in Amorphous Carbon: Triggering Chemical Impurities and Atomic‐Scale Mechanisms

Advanced Science, EarlyView.
High‐throughput quantum‐mechanical simulations reveal that amorphous carbon undergoes shear‐driven structural transformation into aromatic, graphene‐like interfaces. This mechanochemical process is governed by dopant chemistry: dopants with valency less than four promote the emergence of superlow‐friction amorphous graphene, whereas tetra‐valent ...
Takuya Kuwahara, Koki Horiguchi, Leonhard Mayrhofer, Gianpietro Moras, Michael Moseler   +4 more
wiley   +1 more source

From the Modeling of Experiments to the Ab Initio Prediction of Rate Constants: Statistical Rate Theory for a Quantitative Understanding of Gas-Phase Ion Chemistry. [PDF]

Chemphyschem
Auth T, Koszinowski K.
europepmc   +1 more source

Stress‐to‐Light Conversion in an Earth‐Abundant Oxide Semiconductor

Advanced Science, EarlyView.
Stress‐to‐light conversion in solids represents a unique photonic functionality, yet it has never been realized in a chemically simple and sustainable material. Here, we show that sustainable semiconductor ZnO exhibits strong near‐infrared (NIR) luminescence under elastic stress when defect‐engineered to stabilize the p‐type state.
Tomoki Uchiyama, Koki Otonari, Reona Omori, Guangfa Yang, Eiji Nishibori, Ying Chen, Xu‐Guang Zheng, Chao‐Nan Xu   +7 more
wiley   +1 more source

Ab Initio Calculations of Spin Waves: A Review of Theoretical Approaches and Applications. [PDF]

Materials (Basel)
Neugum M, Schindlmayr A.
europepmc   +1 more source

Impedance of Nonelectroneutral Solid Electrolyte Interphases With Nanopores: A Theoretical Model

Advanced Science, EarlyView.
Physical modeling reveals that often‐neglected non‐electroneutrality and nanopores in the solid‐electrolyte interphase (SEI) govern the impedance behavior. Under nonreactive conditions, the low‐frequency constant‐phase element (CPE) phenomenon can be attributed to the nonelectroneutral local conditions in the SEI.
Chenkun Li, Jun Huang
wiley   +1 more source