Results 171 to 180 of about 61,443 (266)

Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals. [PDF]

NPJ Comput Mater
Binci L, Marzari N, Timrov I.
europepmc   +1 more source

Chiral perturbation theory

Scholarpedia, 2012
openaire   +1 more source

Programmable 2D Magnetic Clusterphenes With High Curie Temperature and Strong Magnetic Anisotropy via Cluster Assembly and Ligand Synergy

Advanced Functional Materials, EarlyView.
Programmable 2D magnetic clusterphenes are realized through a ligand‐mediated cluster‐assembly strategy. Direct linking of magnetic superatomic clusters enhances electron delocalization and symmetry breaking, enabling the concurrent strengthening of magnetic exchange interactions and spin–orbit coupling.
Junxiang Fu, Zhuohang Fang, Haidi Wang, Ye Yang, Weiduo Zhu, Weiwei Chen, Yu Zhang, Haixiao Xiao, Zhao Chen, Hongyan Lv, Xiaofeng Liu, Xiangyang Li, Xiao Cheng Zeng, Zhongjun Li   +13 more
wiley   +1 more source

Approximation to Second Order N-Electron Valence State Perturbation Theory: Limiting the Wave Function within Singles. [PDF]

J Chem Theory Comput
Guo Y, Pernal K.
europepmc   +1 more source

Extraordinary n‐type Tellurium‐Free Thermoelectric Performance of Y‐Doped BiSe via Synergistic Effect of Vacancies and Band Engineering

Advanced Functional Materials, EarlyView.
Yttrium doping in Sb‐alloyed BiSe synergistically induces Bi vacancies and flattens conduction bands, simultaneously slashing lattice thermal conductivity by 50% and boosting the power factor. The optimized n‐type Bi0.64Sb0.3Y0.06Se delivers a peak zT of 0.91 at 393 K (average zT 0.76, 300–523 K) and an 8‐pair module with 4.6% conversion efficiency ...
Wenhao Xie, Fang Lyu, Xiaolong Sun, Chang Li, Xiaolu Zhu, Liangwei Hu, Qianfeng Ding, Wenjie Zhou, Muyang Huang, Yineng Gou, Yi Zhao, Han Tang, Wei Cao, Yue Hou, Yun Zheng, Ady Suwardi, Ziyu Wang   +16 more
wiley   +1 more source

Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory. [PDF]

J Chem Theory Comput
Shumberger BM, Pearce KC, Crawford TD.
europepmc   +1 more source

Giant Electrostriction in Halide Perovskites Revisited With Double‐Modulation Interferometry

Advanced Functional Materials, EarlyView.
A giant electrostrictive effect in lead halide perovskites had been reported previously. This work uses sensitive interferometry to measure the electromechanical response of various halide perovskite samples. The results reveal no intrinsic electrostrictive compression. Instead, the materials expand primarily under an applied electric field as a result
Philipp Ramming, Markus Griesbach, Ralf Moos, Lothar Kador, Anna Köhler   +4 more
wiley   +1 more source

Electrostatically embedded symmetry-adapted perturbation theory. [PDF]

J Chem Phys
Glick CS, Alenaizan A, Cheney DL, Cavender CE, Sherrill CD.   +4 more
europepmc   +1 more source

Polarization Sensitivity of Chiral Manganese Halide Scintillators Enables High‐Resolution X‐Ray Imaging

Advanced Functional Materials, EarlyView.
Highly luminescent chiral manganese halide crystals are synthesized using chiral ligands, and they exhibit dissymmetry factors up to 1.4 × 10−2 and show X‐ray detection scintillation capability with a light yield of 43 380 photons/MeV and a low detection limit of 0.05198 µGyair·s−1.
Yue Han, Jun'an Lai, Peng He, Wenxia Zhang, Xirong Ke, Shengsi Liu, Kang An, Xiao‐Fang Jiang, Lakshminarayana Polavarapu, Xiaosheng Tang   +9 more
wiley   +1 more source

Efficient Implementation of Approximate Fourth Order <i>N</i>-Electron Valence State Perturbation Theory. [PDF]

J Chem Theory Comput
Kempfer EM, Sivalingam K, Neese F.
europepmc   +1 more source