Results 191 to 200 of about 71,384 (267)

Reweighting Scheme for the Calculation of Grand‐Canonical Expectation Values in Quantum Monte Carlo Simulations With a Fermion Sign Problem

Contributions to Plasma Physics, EarlyView.
ABSTRACT Ab initio path integral Monte Carlo (PIMC) simulations constitute the gold standard for the estimation of a broad range of equilibrium properties of a host of interacting quantum many‐body systems spanning a broad range of conditions from ultracold atoms to warm dense quantum plasmas.
Paul Hamann, Jan Vorberger, Tobias Dornheim   +2 more
wiley   +1 more source

Long-Range Interaction between Molecules with Electronic Degeneracy: Beyond the Born-Oppenheimer Approximation. [PDF]

JACS Au
Yu Y, Hu X, Guo H, Xie D.
europepmc   +1 more source

Ultrafast Transitions in X‐Ray Irradiated Solids

Contributions to Plasma Physics, EarlyView.
ABSTRACT In this review, we present current developments on modeling ultrafast transitions in solids triggered by intense, atto‐ to femtosecond pulses from X‐ray free electron lasers. This specific irradiation regime requires dedicated simulation tools based on theoretical and computational methods, involving the elements of classical and quantum ...
Sebastião Antunes, Konrad J. Kapcia, Vladimir Lipp, Beata Ziaja   +3 more
wiley   +1 more source

Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations. [PDF]

J Chem Theory Comput
Ding L, Reiher M.
europepmc   +1 more source

New Insights in the Electrochemical Stability of Various Solid Polymer Electrolytes/Layered Positive Metal‐Oxide Electrode Interfaces in Solid‐State Lithium‐Ion Battery

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
In this work, the electrochemical compatibility of a broad range of solid polymer electrolytes with two Ni‐rich nickel–manganese–cobalt cathodes (NMC622, NMC811) is investigated through a hybrid computational and experimental approach. The relative reactivity of NMC811 to NMC622 is demonstrated, as well as the role of Li cations in the electrolyte ...
Alexandre Roelens, Ashish Raj, Meron D. Tuemay, Lieven Bekaert, Xinhua Zhu, Mats Meeusen, Frank De Proft, Jean‐François Gohy, Annick Hubin, Mesfin H. Mamme   +9 more
wiley   +1 more source

Hydrothermal Alkali‐Assisted Growth of Highly In‐Plane Crystallized Poly(Heptazine Imide) for Photocatalytic H2O2 Production

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
A new re‐crystallization strategy was employed to design a highly crystallized poly(heptazine imide) photocatalyst, achieving strong light absorption capacity, accelerated separation/migration of photocarriers, and enhanced proton extraction capability simultaneously.
Xiaojuan Zhi, Hongguan Li, Yuxin Zhu, Xinglong Li, Jinfu Zhao, Zhongbiao Li, Jian Zeng, Jihoon Choi, Suvankul Nurmanov, Olim Ruzimuradov, Shulan Wang, Li Li   +11 more
wiley   +1 more source

A Rare Octahedral Yb(III) Complex Exhibiting Field-Induced Single-Molecule Magnet Behavior. [PDF]

ACS Omega
Bakali GP, Vipanchi, Armenis AS, Baka KH, Vignesh KR, Alexandropoulos DI, Stamatatos TC.   +6 more
europepmc   +1 more source

Liquid‐Phase Synthesis of Halide Solid Electrolytes for All‐Solid‐State Batteries Using Organic Solvents

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
This study develops a scalable and universal liquid‐phase synthesis method of halide solid electrolytes using nitrogen‐containing solvents. The Li2YCl5−yBry (y = 0, 2, and 5) solid electrolytes synthesized via pyridine solvent exhibit an ionic conductivity over 1 × 10−4 S cm−1 at 25 °C.
Hirotada Gamo, Mitsunori Kitta, Nobuhiko Takeichi   +2 more
wiley   +1 more source

Quantum mechanics in drug design: Progress, challenges, and future frontiers. [PDF]

Commun Integr Biol
Niazi SK.
europepmc   +1 more source

Superionic Conduction Through Lattice Engineering of Fluorites Stabilizing Periodic Oxygen Vacancy Network

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Lattice‐engineered fluorite oxide with periodic oxygen vacancy network achieves superionic conduction, Ce4+–Al3+ fluorite cation ordering enables dielectric‐enhanced superionic conduction, surpassing the limitations of conventional doped electrolytes and high fuel cell performance at low temperature through a flattened energy landscape.
Shahzad Rasool, Muhammad Faisal Anwar, Sarfraz, Nabeela Akbar, Wei Zhou, Shuo Wan, Rizwan Raza, Muhammad Afzal, Li Sun, Chenjie Lou, Mingxue Tang, Aristides D. Zdetsis, Hind Himayyid Aljaddani, Mohamed Elfleet, Peter D. Lund, Muhammad Imran Asghar, Yifu Jing, Qi Fan, Bin Zhu   +18 more
wiley   +1 more source