Results 191 to 200 of about 515,767 (328)

The effect of alkyl termination on the optical and electronic properties of silicon nanoparticles. [PDF]

RSC Adv
Madden E, Zwijnenburg MA.
europepmc   +1 more source

How reliable could economic Hartree–Fock computations be in studying large, folded peptides? A comparative HF and DFT case study on N- and C-protected aspartic acid [PDF]

, 2002
Joseph C.P Koo, Janice S.W. Lam, Salvatore J. Salpietro, Gregory A. Chass, Ricardo D. Enriz, Ladislaus L. Torday, András Varró, Julius Gy. Papp   +7 more
openalex   +1 more source

Single Atom‐Particle Tandem Catalysis Enables Enhanced Desolvation Kinetics for Low‐Temperature Li‐S Batteries

Advanced Functional Materials, EarlyView.
In this work, the tandem catalyst consisted of single Fe atom and Fe3C nanoparticles on porous carbon sheet is initially proposed and developed to facilitate the dissociation of Li(solvent)x+ to release more isolated Li+ to participate in the subsequent polysulfide redox conversions by decreasing the related barriers, contributing to fast kinetics of ...
Yuhang Lin, Jian Wang, Xin Zhang, Xiaomin Cheng, Quan Zhuang, Jing Zhang, Qinghua Guan, Yanli Wang, Chunyin Shen, Hongzhen Lin, Liang Zhan, Licheng Ling, Yongzheng Zhang   +12 more
wiley   +1 more source

Data-Driven Virtual Screening of Conformational Ensembles of Transition-Metal Complexes. [PDF]

J Chem Theory Comput
Finta S, Kalikadien AV, Pidko EA.
europepmc   +1 more source

Near-field Acoustical Holography without the Errors and Limitations Caused by the Use of Spatial DFT

, 2001
Rolf Steiner, Jørgen Hald
openalex   +1 more source

Generalising the simultaneous computation of the DFTs of two real sequences using a single N-point DFT [PDF]

, 2002
Vítor Silva, Fernando Perdigão
openalex   +1 more source

Low‐Surface‐Energy Copper Promotes Atomic Diffusion and Ordering in PtFeCu Intermetallic Compounds for Oxygen Reduction Catalysis

Advanced Functional Materials, EarlyView.
A copper‐induced atom ordering strategy is developed for the reconstruction of raw commercial Pt catalyst into ordered PtFeCu intermetallic compounds for hydrogen fuel cells. Abstract Carbon‐supported platinum intermetallic compound nanoparticles are seen as the next‐generation cathodic catalysts for hydrogen fuel cells due to their high activity and ...
Yan Nie, Shuhao Wang, Quentin Meyer, Hongyu Guo, Chen Jia, Dazhi Yao, Yingjun Sun, Jun Chen, Shaojun Guo, Chuan Zhao   +9 more
wiley   +1 more source

Optimizing Hubbard U parameters for enhanced description of electronic and magnetic properties in CrI₃ monolayers and bilayers. [PDF]

Sci Rep
Lauer D, González JW, Suárez Morell E, Ayuela A.   +3 more
europepmc   +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

Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations [PDF]

, 2002
Carmen J. Calzado, Jesús Cabrero, Jean Paul Malrieu, Rosa Caballol   +3 more
openalex   +1 more source