TEMPO BPCN Simulation Scripts Data

Figshare2023-04-07 更新2026-04-28 收录

有机半导体

分子晶体学

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资源简介：

This raw simulation data and scripts with the manuscript "Significant Charge Transport Effects Due to Subtle Molecular Changes in Nitroxide Radical Single Crystals".

创建时间：

2023-04-07

The Interplay of Molecular Conformation and Crystal Packing in Pressure-Frozen Tetramethylsilane

分子晶体学

高压化学

In crystalline tetramethylsilane [TMS, Si(CH3)4] C3-symmetric molecules have been observed with one methyl group rotated by 18(4)° and three others by 4(2)° from the fully staggered conformation. The

NIAID Data Ecosystem80

Structural Biology at EMBL Grenoble, IBS-CIBB and IAB

结构生物学

分子晶体学

This proposal clusters crystallography projects at the EMBL Grenoble, IBS and IAB working on different topics with a focus on nucleic acid-protein complexes and host-pathogen interactions. The propose

DataCite Commons2023-05-23 更新70

Experimental and Theoretical Charge Density Study of Polymorphic Isonicotinamide−Oxalic Acid Molecular Complexes with Strong O···H···N Hydrogen Bonds

分子晶体学

氢键研究

Two polymorphs of the 2:1 molecular complex of isonicotinamide and oxalic acid have been characterized by combined X-ray charge density and single-crystal neutron diffraction studies at 100 K. Both po

NIAID Data Ecosystem60

Metadata record for: Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

分子晶体学

电子结构计算

This dataset contains key characteristics about the data described in the Data Descriptor Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. Contents:

NIAID Data Ecosystem70

Source data for “Site-Specific Chemical Doping Reveals Electron Atmospheres at the Surfaces of Organic Semiconductor Crystals”

有机半导体

化学掺杂

These data are source data for the paper of “Site-Specific Chemical Doping Reveals Electron Atmospheres at the Surfaces of Organic Semiconductor Crystals”.

DataCite Commons2024-03-01 更新70

TEMPO BPCN Simulation Scripts Data

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