Results 191 to 200 of about 683,210 (331)

Unlocking Ultra‐Long Cycle Stability of Li Metal Electrode by Separators Modified by Porous Red Phosphorus Nanosheets

Advanced Functional Materials, EarlyView.
Coating the standard polypropylene separator with a porous red phosphorous nanosheet greatly improves cycling performance in Li electrode cells. The phosphorus‐based surface chemistry deactivates electrolyte solvent decomposition and enhances the cleavage of F‐containing salt, resulting in an inorganic‐dominated electrolyte interphase (SEI) composition
Jiangpeng Wang, Mingzi Sun, Feng Lang, Zhijun Cai, Xitao Hu, Yao Gao, Chao Lin, Xueqiang Zhang, Bolong Huang, Quan Li   +9 more
wiley   +1 more source

Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians. [PDF]

J Chem Theory Comput
Bonfirraro L, Weser O, Song M, Li Manni G.   +3 more
europepmc   +1 more source

Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals. [PDF]

J Chem Phys, 2023
Tran HK, Berkelbach TC.
europepmc   +1 more source

Partial summation of various subsets of low-temperature terms to all orders in the direct correlation function based thermodynamic perturbation theory of simple liquids

, 2017
Mehrdad Khanpour, Mohammad Amin Khanpour
openalex   +1 more source

Cu‐Based MOF/TiO2 Composite Nanomaterials for Photocatalytic Hydrogen Generation and the Role of Copper

Advanced Functional Materials, EarlyView.
HKUST‐1/TiO2 composite materials show a very high photocatalytic hydrogen evolution rate which increases as a function of the irradiation time until reaching a plateau and even surpasses the performance of the 1%Pt/TiO2 material after three photocatalytic cycles.
Alisha Khan, Marie Le Pivert, Alireza Ranjbari, Diana Dragoe, Daniel Bahena‐Uribe, Christophe Colbeau‐Justin, Christian Herrero, Dorota Rutkowska‐Zbik, Johnny Deschamps, Hynd Remita   +9 more
wiley   +1 more source

Correlation-Driven Spin-Component-Scaled Second-Order Møller-Plesset Perturbation Theory (CD-SCS-MP2). [PDF]

J Chem Theory Comput
Paulau A, Soriano-Agueda L, Matito E.
europepmc   +1 more source

Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy. [PDF]

J Chem Phys, 2023
Carter-Fenk K, Head-Gordon M.
europepmc   +1 more source

Atomic Size Misfit for Electrocatalytic Small Molecule Activation

Advanced Functional Materials, EarlyView.
This review explores the application and mechanisms of atomic size misfit in catalysis for small molecule activation, focusing on how structural defects and electronic properties can effectively lower the energy barriers of chemical bonds in molecules like H2O, CO2, and N2.
Ping Hong, Changfan Xu, Huaping Zhao, Yong Lei   +3 more
wiley   +1 more source

An Adaptive Force Matching Potential for Alanine Developed with Møller-Plesset Perturbation Theory and Smooth Fourier Transform Correction Map. [PDF]

J Phys Chem B
Yuan Y, Wang F.
europepmc   +1 more source

Molecular Doping in the Organic Semiconductor Diindenoperylene: Insights from Many-Body Perturbation Theory. [PDF]

J Phys Chem C Nanomater Interfaces, 2023
Mansouri M, Koval P, Sharifzadeh S, Sánchez-Portal D.   +3 more
europepmc   +1 more source