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Robust Heteronuclear Correlations for Sub-milligram Protein in Ultrafast Magic-Angle Spinning Solid-State NMR
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2025, 卷号: 147, 期号: 8, 页码: 6384-6389
作者:
Xiao, Hang
;
Wang, Jian
;
Tan, Huan
;
Gan, Yuefang
;
Liu, Wenjing
收藏
|
浏览/下载:61/0
|
提交时间:2025/02/28
Atomic emission spectroscopy
Binding energy
Nuclear magnetic resonance spectroscopy
Polarization
Cross polarizations
Heteronuclear
Heteronuclear correlation
Magic-angle spinning
Robust methods
Solid state NMR
Solid-state nuclear magnetic resonance
Spinning conditions
Spinning frequency
Ultra-fast
Potency Prediction of Covalent Inhibitors against SARS-CoV-2 3CL-like Protease and Multiple Mutants by Multiscale Simulations
期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 卷号: 64, 期号: 24
作者:
Muya Xiong
;
Tianqing Nie
;
Zhewen Li
;
Meiyi Hu
;
Haixia Su
Adobe PDF(7488Kb)
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浏览/下载:279/6
|
提交时间:2024/12/02
Binding energy
Molecular docking
Structural dynamics
Coronaviruses
Covalent reaction
Dynamics simulation
Expert knowledge
Hybrid QM/MM
Inhibition mechanisms
Multi-scale simulation
Pathogenics
Reaction mechanism
Structure based drug designs
Full-potential screened spherical wave based muffin-tin orbital method for density functional theory
期刊论文
PHYSICAL REVIEW B, 2024, 卷号: 110, 期号: 15
作者:
Zhang, Aixia
;
Zhang, Qingyun
;
Zhang, Yu
;
Chen, Zhiyi
;
Wu, Yong
Adobe PDF(669Kb)
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浏览/下载:244/6
|
提交时间:2024/11/04
Electron density measurement
Hamiltonians
Lattice constants
Lattice theory
Negative ions
Orbital calculations
Positive ions
Spheres
Terbium alloys
Accurate calculations
Density-functional-theory
Electron density functional theories
Hamiltonian energy
High-accuracy
Orbital method
Orbitals
Spherical waves
Tight binding
Total energy
Unravelling the mechanism of temperature modulated exciton binding energy for MAPbBr
3
perovskites
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 卷号: 26, 期号: 35, 页码: 22982-22989
作者:
Hu, Yanzhuo
;
Liu, Dong
;
Lu, Ying-Bo
;
Wang, Hao
;
Wu, Zhongchen
Adobe PDF(1489Kb)
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浏览/下载:226/2
|
提交时间:2024/09/02
Absorption spectra
Blue shift
Critical temperature
Dielectric properties of solids
Excitons
Layered semiconductors
Optical band gaps
Optical depth
Red Shift
Absorption peaks
Blue shift
Exciton-binding energy
Excitonic effect
Halide perovskites
Optical-
Optoelectronic characteristics
Property
Strong absorptions
Tetragonal phase
Discovery of natural catechol derivatives as covalent SARS-CoV-2 3CLpro inhibitors
期刊论文
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, 2024, 卷号: 264
作者:
Wang, Feng
;
Liu, Donglan
;
Gao, Dingding
;
Yuan, Jinwei
;
Zhao, Jingxian
Adobe PDF(3867Kb)
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收藏
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浏览/下载:384/3
|
提交时间:2024/03/22
Amino acids
Binding energy
Chlorine compounds
Diseases
Drug products
Health risks
Lead compounds
Molecular dynamics
Phenols
Antiviral activities
Antiviral therapy
Catechol derivatives
Covalent inhibitor
Drug development
Inhibitory activity
Inhibitory effect
Natural products
Protease inhibitor
SARS-CoV-2 3c-like protease
Effect of phase distribution and defect passivation on amplified spontaneous emission of quasi-2D Dion-Jacobson perovskite
期刊论文
APPLIED PHYSICS LETTERS, 2024, 卷号: 124, 期号: 8
作者:
Qin, Chaochao
;
Huang, Qinxiang
;
Zhang, Shichen
;
Song, Jian
;
Jiao, Zhaoyong
Adobe PDF(2141Kb)
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收藏
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浏览/下载:264/0
|
提交时间:2024/05/14
Binding energy
Bromine compounds
Energy transfer
Passivation
Potassium compounds
Quantum yield
Semiconductor quantum wells
Spontaneous emission
Van der Waals forces
Amplified spontaneous emissions
Defect passivation
Exciton-binding energy
Halide perovskites
Lightemitting diode
Low thresholds
Phase defects
Phase distribution
Quasi-2d
Self-assembled quantum wells
Observation of enhanced WSe2 exciton-exciton annihilation in WSe2/Gr/hBN heterostructure
期刊论文
APPLIED PHYSICS LETTERS, 2024, 卷号: 124, 期号: 5
作者:
Wang, Chen
;
Chen, Yu
;
Sun, Kaiwen
;
Wang, Wei
;
Pu, Ruihua
Adobe PDF(2939Kb)
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收藏
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浏览/下载:366/73
|
提交时间:2024/02/23
Annihilation
Binding energy
Charge transfer
Graphene
Selenium compounds
Transition metals
Tungsten compounds
Dichalcogenides
Exciton energies
Exciton peak
Exciton-binding energy
Exciton-exciton annihilation
Excitonic effect
Many-body interactions
Quantum confinement effects
Red shift
Two-dimensional
Understanding 2p core-level excitons of late transition metals by analysis of mixed-valence copper in a metal-organic framework
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 卷号: 26, 期号: 15, 页码: 11980-11987
作者:
Wang, Han
;
Su, Gregory M.
;
Barnett, Brandon R.
;
Drisdell, Walter S.
;
Long, Jeffrey R.
Adobe PDF(806Kb)
|
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浏览/下载:202/3
|
提交时间:2024/04/26
Binding energy
Copper
Decay (organic)
Density functional theory
Excited states
Excitons
X ray absorption
Absorption onset
Early-transition metals
Energy
High oxidation state
Late transition metals
Metalorganic frameworks (MOFs)
Mixed-valence copper
Spectra's
Time dependent density functional theory calculations
X-ray absorption spectrum
Identification of novel tau positron emission tomography tracers for chronic traumatic encephalopathy by comprehensive in silico screening and molecular dynamics simulation
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024
作者:
Qi, Bote
;
Guan, Lulu
;
Tan, Jingwang
;
Li, Gengchen
;
Sun, Yunxiang
Adobe PDF(3086Kb)
|
收藏
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浏览/下载:99/1
|
提交时间:2024/12/27
Binding energy
Computerized tomography
Germanium compounds
Neurodegenerative diseases
Neurophysiology
Photons
Positron emission tomography
Positrons
Binding affinities
Dynamics simulation
Emission tomography
Hydrogen bonding interactions
Hydrophobics
In-silico screening
Mild traumatic brain injuries
Neurodegenerative
Positron emission
Protofibrils
Popping and Locking: Balanced Rigidity and Porosity of Zeolitic Imidazolate Frameworks for High-Productivity Methane Purification
期刊论文
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2024, 卷号: 146, 期号: 16, 页码: 11225-11234
作者:
Tongtong Xu
;
Wentao Jiang
;
Yu Tao
;
Mahmoud Abdellatief
;
Kyle E. Cordova
Adobe PDF(9375Kb)
|
收藏
|
浏览/下载:329/12
|
提交时间:2024/04/07
Binding energy
Density functional theory
Economic and social effects
Gas adsorption
Hydrogen bonds
Locks (fasteners)
Methane
Porosity
Porous materials
Rigidity
Single crystals
X ray diffraction
Biogas upgrading
CH 4
Designability
Dynamic limits
High productivity
Locking mechanism
Pressure swing adsorption
Separation performance
Trade off
Zeolitic imidazolate frameworks
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