搜索结果: 1-15 共查到“molecules”相关记录29条 . 查询时间(0.525 秒)
The CO2 electroreduction reaction (CO2RR) to feedstocks and valuable fuels, powered using renewable electricity, offers a sustainable approach to store intermittent renewable energy, and also to reduc...
A chemistry collaboration led to a creative way to put carbon dioxide to good – and even healthy – use: by incorporating it, via electrosynthesis, into a series of organic molecules that are vital to ...
Academy of Mathematics and Systems Science, CAS Colloquia & Seminars：Calculation of high-order harmonic generation of atoms and molecules by combining time series prediction and neural networks
时间序列预测 神经网络计算 原子分子 高阶谐波生成
2022/11/17
High-order harmonic generation (HHG) from the interaction of ultra-intense laser pulses with atoms is an important tabletop short-wave coherent light source. Accurate quantum simulations of it present...
Zeolites are a class of minerals used in everything from industrial catalysts and chemical filters to laundry detergents and cat litter. They are mostly composed of silicon and aluminum — two abundant...
'Like a fishing net,' nanonet collapses to trap drug molecules（图）
nanonet collapses trap drug molecules
2020/10/8
Scientists are casting a net for nanoparticles.A Northwestern University team has discovered a new, rapid method for fabricating nanoparticles from a simple, self-assembling polymer. This re...
内蒙古大学计算机学院2015级电子商务专业本科生杨哲在国际期刊《Molecules》发表学术论文（图）
内蒙古大学计算机学院 2015级 电子商务 本科生 杨哲 国际期刊 Molecules 学术论文
2018/8/13
我院2015级电子商务专业本科生杨哲最近在国际期刊《Molecules》上发表学术论文《A New Method for Recognizing Cytokines Based on Feature Combination and a Support Vector Machine Classifier》，（《Molecules》期刊在中科院 SCI 分区中属于 3 区，影响因子 3.098）。该成...
Scientists Develop Machine-Learning Method to Predict the Behavior of Molecules（图）
Scientists Machine-Learning Method Predict the Behavior of Molecules
2017/10/12
An international, interdisciplinary research team of scientists has come up with a machine-learning method that predicts molecular behavior, a breakthrough that can aid in the development of pharmaceu...
Ultracold molecules hold promise for quantum computing（图）
Ultracold molecules quantum computing
2017/7/27
Researchers have taken an important step toward the long-sought goal of a quantum computer, which in theory should be capable of vastly faster computations than conventional computers, for certain kin...
Organic solar cells more efficient with molecules face-to-face
Organic solar cells more efficient with molecules face-to-face
2014/4/7
New research from North Carolina State University and UNC-Chapel Hill reveals that energy is transferred more efficiently inside of complex, three-dimensional organic solar cells when the donor molecu...
New hybrid molecules could lead to materials that function at the nanoscale（图）
New hybrid molecules nanoscale
2014/1/13
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Computational All-Electron Time-Dependent Density Functional Theory in Real Space and Real-Time: Applications to Molecules and Nanostructures
Pure sciences Applied sciences Nanotubes Quantum simulations Tddft Diagonalizations Eigenvalue solver
2013/9/7
Nowadays, for nanoelectronic devices, inter-atomic interactions and quantum effects are becoming increasingly important. For time dependent problem, such as high frequency electronics responses, or op...
Simple Method of the Formation of the Hamiltonian Matrix for Some Schrodinger Equations Describing the Molecules with Large Amplitude Motions
Schrodinger Equation Large Amplitude Motions Hamiltonian Matrix
2012/12/28
A simple approach to the formation of a Hamiltonian matrix for some Schrodinger equations describing the molecules with large amplitude motions has been proposed. The algorithm involving one or severa...
Chemistry in 1d via DMRG: Benchmarks for small atoms, ions, and molecules
Chemistry DMRG Benchmarks small atoms ions molecules
2012/2/21
The density matrix renormalization group (DMRG) method, an efficient solver of lattice models in 1d, has been adapted to solve real-space problems. We use DMRG to study the behavior of soft-Coulomb in...
First-principle electronic structure calculations within real-space mesh framework: Applications to atoms, molecules and nanostructures
Applied sciences All-electron calculations Electronic structure Real-space mesh techniques Carbon nanotubes
2011/5/7
This dissertation is organized as follows. Beginning with physical background discussions of many-body problems, Chapter 1 introduces the central Kohn-Sham equations of Density Functional Theory for e...
Theoretical study of electron affinities for selected diatomic molecules
electron affinity DFT methods
2010/4/27
Ab initio Hartree–Fock (HF) methods and different hybrid density functional theories (DFT), i.e.,
LSDA, BPV86, B3LYP, B3PV91, MPW1PW91, PBEPBE, PBE1PBE, HCTH, THCTH and
TPSSTPSS, have been used to e...