Results 251 to 260 of about 683,210 (331)

Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles. [PDF]

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

Quasiparticle and excitonic properties of monolayer 1T′ WTe2 within many-body perturbation theory

Jinyuan Wu, Bowen Hou, W. Li, Yu He, Diana Y. Qiu   +4 more
openalex   +2 more sources

Emergent Spin‐Glass Behavior in an Iron(II)‐Based Metal–Organic Framework Glass

Advanced Functional Materials, EarlyView.
A one‐pot, solvent‐free synthesis yields an Fe2+‐based metal‐organic framework (MOF) glass featuring a continuous random network structure. The material exhibits spin‐glass freezing at 14 K, driven by topological‐disorder and short‐range magnetic frustration, showcasing the potential of MOF glasses as a plattform for cooperative magnetic phenomena in ...
Chinmoy Das, Soma Salamon, Joachim Landers, Jan‐Benedikt Weiß, Wen‐Long Xue, Pascal Kolodzeiski, Roman Pallach, Heiko Wende, Sebastian Henke   +8 more
wiley   +1 more source

Simulation of Linear and Cyclic Alkanes with Second-Order Møller-Plesset Perturbation Theory through Adaptive Force Matching. [PDF]

J Chem Theory Comput
Nikitin A, Wang F.
europepmc   +1 more source

Robust Bio‐Textiles Via Mycelium‐Cellulose Interface Engineering

Advanced Functional Materials, EarlyView.
This work introduces a new class of sustainable textiles by growing mycelium, the root‐like structure of fungi, into cellulose‐based fabrics. This semi‐interpenetrating mycelium‐cellulose fiber network combines the strength and breathability of natural fibers with the water‐resistant and adhesive properties of mycelium, resulting in a robust, scalable,
Wenhui Xu, Qilong Cheng, Waqas Alam, Yanpei Tian, Pengfei Deng, Zhenyuan Niu, David Warsinger, Tian Li   +7 more
wiley   +1 more source

High‐Yield Synthesis of Fe‐NC Electrocatalysts Using Mg2+ Templating and Schiff‐Base Porous Organic Polymers

Advanced Functional Materials, EarlyView.
Fe─NC porous oxygen reduction electrocatalysts are prepared employing a 2,4,6‐Triaminopyrimidine‐based porous organic polymer, a Mg2+ Lewis acid, and a low‐temperature cation exchange protocol. Using the polymer precursor achieves high pyrolysis yields and results in atomically dispersed FeNx sites. The resulting catalysts feature hierarchical porosity
Eliot Petitdemange, Jinjie Zhu, Angus Pedersen, Joseph Parker, S. Esmael Balaghi, Shaohua Li, Silvia Favero, José Ignacio Martínez, Sarah Haigh, Maria‐Magdalena Titirici, Anna Fischer, Jesús Barrio   +11 more
wiley   +1 more source

Second-harmonic generation tensors from high-throughput density-functional perturbation theory. [PDF]

Sci Data
Trinquet V, Naccarato F, Brunin G, Petretto G, Wirtz L, Hautier G, Rignanese GM.   +6 more
europepmc   +1 more source

Three‐dimensional Antimony Sulfide Based Flat Optics

Advanced Functional Materials, EarlyView.
This work presents the development of a grayscale electron beam lithography (g‐EBL) method for fabricating antimony trisulfide (Sb2S3) nanostructures with customizable 3D profiles. The refractive index of g‐EBL patterned Sb2S3 is determined based on the synergy of genetic algorithm and transfer matrix method.
Wei Wang, Uwe Hübner, Anne Gärtner, Tao Chen, Joseph Köbel, Franka Jahn, Daniel Repp, Abhrodeep Dey, Henrik Schneidwind, Andrea Dellith, Jan Dellith, Torsten Wieduwilt, Matthias Zeisberger, Tanveer Ahmed Shaik, Astrid Bingel, Markus A. Schmidt, Jer‐Shing Huang, Ulf Peschel, Volker Deckert   +18 more
wiley   +1 more source

Anisole-Water and Anisole-Ammonia Complexes in Ground and Excited (S₁) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study. [PDF]

J Phys Chem A
Krzemińska A, Biczysko M, Pernal K, Hapka M.   +3 more
europepmc   +1 more source

Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom [PDF]

Robert G. Littlejohn, Jonathan Rawlinson, Joseph E. Subotnik   +2 more
openalex   +1 more source