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CALCULATIONS: 作品数：519被引量：513H指数：7; 导出分析报告; 相关领域：理学更多>>; 相关作者：贺振华贺锡雷蒋炼王绪本陆志良更多>>; 相关机构：住房和城乡建设部四川省建设工程造价管理总站北京市建设工程造价管理处铁路工程定额所更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金国家高技术研究发展计划更多>>

Benchmarking model chemistry composite calculations for vertical ionization potential of molecular systems: 《Chinese Chemical Letters》2025年第2期508-511,共4页Bingwei Wang Yihong Ding Xiao Tian; funded by the National Natural Science Foundation of China(Nos.22073069,21773082);Science Research Project of Hebei Education Department(No.QN2024255)。; In chemical science,the vertical ionization potential(VIP)is a crucial metric for understanding the electronegativity,hardness and softness of chemical material systems as well as the electronic structure and stabilit...; 关键词：Model chemistry Vertical ionization potential Composite methods Molecular systems CBS-QB3

Fast evaluating phonon life time and thermal conductivity determined by Grüneisen parameter and phase space size of three-phonon scattering: 《Frontiers of physics》2025年第1期83-91,共9页Yi Wang Shenshen Yan Xi Wu Jie Ren; support from the National Natural Science Foundation of China(Nos.11935010);the Natural Science Foundation of Shanghai(No.23ZR1481200);the Program of Shanghai Academic Research Leader(No.23XD1423800);the National Key R&D Program of China(Grant No.2022YFA1404400);the Opening Project of Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology.; Efficiently and fast seeking specific lattices with targeted phonon thermal conductivityκ_(L)plays an important role in the thermal design and thermal management of materials.How to efficiently and accurately evaluat...; 关键词：many-body theory thermal conductivity anharmonic properties three-phonon scattering first-principles calculation highthroughput calculations

Heliostat Design and Calculations with an Algorithm Developed on Heliostat in Adana: 《Journal of Applied Mathematics and Physics》2024年第12期4274-4290,共17页Mahpeyker Kocakoç Toprakoğlu; Solar energy is also a major renewable energy source that is clean and can be sustained at a minimum cost. CSP systems are another highly developed solar energy system that is environmentally friendly and can be insta...; 关键词：Concentrating Solar Power CSP HELIOSTAT PHOTOVOLTAIC

Combining electron microscopy with atomic-scale calculations——A personal perspective: 《Chinese Physics B》2024年第12期3-12,共10页Sokrates T.Pantelides; I had the privilege and the pleasure to work closely with Stephen J. Pennycook for about twenty years, having a group of post-docs and Vanderbilt-University graduate students embedded in his electron microscopy group ...; 关键词：electron microscopy EELS density-functional-theory calculations

Seaweed boards as value-added natural waste product for insulation and building materials: 《Energy Storage and Saving》2024年第4期270-277,共8页Kledi Xhaxhiu Avni Berisha Nensi Isak Besnik Baraj Adelaida Andoni; Large amounts of seaweed are deposited on shores worldwide daily.The presence of this natural pollutant on the coast is not only considered an environmental burden but also often hinders the development of tourism in ...; 关键词：SEAWEED Natural waste Waste recycling Building material INSULATION Thermal and mechanical properties CALCULATIONS

Charge self-consistent dynamical mean field theory calculations incombination with linear combination of numerical atomic orbitalsframework based density functional theory: 《Chinese Physics B》2024年第10期62-69,共8页Xin Qu Peng Xu Zhiyong Liu Jintao Wang Fei Wang Wei Huang Zhongxin Li Weichang Xu Xinguo Ren; We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implemen...; 关键词：dynamical mean field theory density functional theory strongly correlated electrons

Reaction Mechanism of Actin ATP Hydrolysis Studied by QM/MM Calculations: 《Chemical Research in Chinese Universities》2024年第5期849-855,共7页WANG Yiwen LIN Lirui XU Li-Yan LI En-Min DONG Geng; supported by the National Natural Science Foundation of China(No.21907063),the Li Ka-shing Foundation,China(No.LD0101),the 2020 Li Ka-shing Foundation Cross-Disciplinary Research Grant,China(No.2020LKSFG07B);the Innovation Team Grant of Department of Education of Guangdong Provice,China(No.2021KCXTD005);the Shantou University Medical College(SUMC)Scientific Research Initiation Grant,China(No.510858063).; Actin fibers are an important part of the cytoskeleton,providing vital support for the plasma membrane.This function is driven by its ATPase(ATP:adenosine triphosphate)activity,i.e.,ATP+H_(2)O→ADP+Pi.This seemingly s...; 关键词：ACTIN Adenosine triphosphate(ATP)hydrolysis Quantum mechanical and molecular mechanics(QM/MM) Reaction mechanism

Excitonic Instability in Ta_(2)Pd_(3)Te_(5) Monolayer: 《Chinese Physics Letters》2024年第9期57-62,共6页Jingyu Yao Haohao Sheng Ruihan Zhang Rongtian Pang Jin-Jian Zhou Quansheng Wu Hongming Weng Xi Dai Zhong Fang Zhijun Wang; supported by the National Natural Science Foundation of China(Grant Nos.11974395 and 12188101);the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB33000000);the National Key R&D Program of China(Grant Nos.2022YFA1403800 and 2022YFA1403400);the Center for Materials Genome。; By systematic theoretical calculations,we reveal an excitonic insulator(EI)in the Ta_(2)Pd_(3)Te_(5)monolayer.The bulk Ta_(2)Pd_(3)Te_(5)is a van der Waals(vdW)layered compound,whereas the vdW layer can be obtained th...; 关键词：MONOLAYER PRINCIPLES CALCULATIONS

Mn-modified nitrogen-doped Pt-based electrocatalyst for efficient oxygen reduction in aluminum-air batteries: 《Nano Research》2024年第8期7126-7135,共10页Li Gao Yang Song Xuebing Xu Chang Li Chaoquan Hu; the National Natural Science Foundation of China(No.22078328);the Key Research Program of Nanjing IPE Institute of Green Manufacturing Industry。; In this study,a Mn-modified Pt-based catalyst loaded on nitrogen-doped Ketjen black(Mn-Pt/NKB)is prepared using a simple ethylene glycol reduction method.The size of Pt nanoparticles(NPs)is effectively controlled by d...; 关键词：oxygen reduction reaction precious metal catalysts aluminum-air battery density functional theory(DFT)calculations reaction pathway

A new method of calculating crown projection area and its comparative accuracy with conventional calculations for asymmetric tree crowns: 《Journal of Forestry Research》2024年第4期171-188,共18页Mingrui Zhang Huiquan Bi Xingji Jin Michael McLean; supported by the Natural Science Foundation of China (32071758);the Fundamental Research Funds for the Central Universities of China (No. 2572020BA01); This paper introduces a new method of calculating crown projection area(CPA),the area of level ground covered by a vertical projection of a tree crown from measured crown radii through numerical interpolation and inte...; 关键词：Crown radius measurements Interpolated crown contour Projected crown area Multiple comparisons of means

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