Results 211 to 220 of about 649,054 (286)

Computational Chemistry Column: Computational Chemistry in Switzerland and the Future HLR-91 Supercomputer

CHIMIA, 1991
J. Weber, H. Huber, H. P. Weber
doaj   +2 more sources

Computational Chemistry: Abstracts 98-127

CHIMIA, 2006
Swiss Chemical Society
doaj   +1 more source

Molecular dynamics simulations of the sputtering of boron and boron oxide surfaces. [PDF]

RSC Adv
Shermukhamedov S, Maihom T, Hermansson K, Probst M.   +3 more
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

Brief history of computational chemistry: Three distinct eras and the relative importance of theoretical insights and computing power in advancing the field

, 2017
Wenfa Ng
openalex   +1 more source

Copper‐based Materials for Photo and Electrocatalytic Process: Advancing Renewable Energy and Environmental Applications

Advanced Functional Materials, EarlyView.
Cu‐based catalysts as a cornerstone in advancing sustainable energy technologies are fully reviewed in this manuscript, highlighting their potential in photo‐ and electrocatalysis. It includes metallic copper, copper oxides, copper sulfides, copper halide perovskites, copper‐based metal–organic frameworks (MOFs), and covalent organic frameworks (COFs),
Jéssica C. de Almeida, Yanjie Wang, Thais A. Rodrigues, Paulo H. H. Nunes, Vagner R. de Mendonça, Paulo H. E. Falsetti, Leticia V. Savazi, Tao He, Alexandra V. Bardakova, Aida V. Rudakova, Jie Tian, Alexei V. Emeline, Osmando F. Lopes, Antonio Otavio T. Patrocínio, Jia Hong Pan, Caue Ribeiro, Detlef W. Bahnemann   +16 more
wiley   +1 more source

A Geometric Approach for the Calculation of the Nonrandomness Factor Using Computational Chemistry. [PDF]

J Chem Eng Data
Velho P, Barroca LR, Macedo EA.
europepmc   +1 more source

Single‐Step Conversion of Metal Impurities in CNTs to Electroactive Metallic Nitride Nanoclusters for Electrochemical CO2 Reduction

Advanced Functional Materials, EarlyView.
A single‐step, low‐temperature co‐pyrolysis process removes encapsulated seed metal NPs (10–50 nm) from CNTs, redistributing them as surface‐anchored metal and metal–nitride NCs (1–1.5 nm). Herein, Ni3N NCs achieve an ultra‐low onset overpotential for CO2 reduction to CO with >98% Faradaic efficiency across 100–700 mA cm−2.
Ahmed Badreldin, John Pellessier, Francisco Alejandro Ospina Acevedo, Siyuan Fang, Carter Racine, Jin Feng, Alvin Chang, Yulu Ge, Yang Gang, Shengyao Wang, Xiaokun Yang, Sergei Ivanov, Zhenxing Feng, Yun Hang Hu, Perla B. Balbuena, Ying Li   +15 more
wiley   +1 more source

Copper Doping Enhances the Activity and Selectivity of Atomically Precise Ag44 Nanoclusters for Photocatalytic CO2 Reduction

Advanced Functional Materials, EarlyView.
By a simple anti‐Galvanic reaction, up to six copper atoms could be preferably doped into the Ag2(SR)5 staple motifs and Ag20 dodecahedral shell of an atomically precise Ag44(SR)30 nanocluster. When anatase TiO2 is used as substrate, the (AgCu)44/TiO2 photocatalyst exhibited much improved activity in photocatalytic CO2 reduction compared to Ag44/TiO2 ...
Ye Liu, Xi Zheng, Xiufan Liu, Tengyuan Gao, Nicola Pinna, Yu Wang   +5 more
wiley   +1 more source

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. [PDF]

J Chem Theory Comput
Dral PO, Ge F, Hou YF, Zheng P, Chen Y, Barbatti M, Isayev O, Wang C, Xue BX, Pinheiro M, Su Y, Dai Y, Chen Y, Zhang L, Zhang S, Ullah A, Zhang Q, Ou Y.   +17 more
europepmc   +1 more source