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Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups.
Acta Crystallogr B Struct Sci Cryst Eng Mater
February 2025
Department of Chemical Engineering, Sargent Centre for Process Systems Engineering, Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, United Kingdom.
We present an approach to reduce this computational cost substantially, based on the partitioning of the molecule into geometrically separated torsional groups, with the dependence of the intramolecular energy and atomic point charges and dependent degrees of freedom on molecular conformation being computed as a linear combination of the contributions of these groups. This can lead to large savings in computational cost without a significant impact on accuracy, as demonstrated in the cases of N-acetyl-para-aminophenol (paracetamol) and methyl 4-hydroxybenzoate (methyl paraben). The approach is also applied successfully to two larger molecules, benzyl [4-(4-methyl-5-[(4-methylphenyl)sulfonyl]-1,3-thiazol-2-yl)phenyl]carbamate (molecule XX from the fifth CSP blind test) and (2S)-2-[4-(3-fluorobenzyloxy)benzylamino]propionamide (safinamide), for which we conduct the first reported CSP study.
View Article and Find Full Text PDFThe seventh blind test of crystal structure prediction: structure generation methods.
Acta Crystallogr B Struct Sci Cryst Eng Mater
December 2024
The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern.
View Article and Find Full Text PDFPhase-engineered high-entropy metastable FCC Cu Ag (In Sn )SeS nanomaterials with high thermoelectric performance.
Chem Sci
September 2022
Department of Chemistry and Chemical Engineering, Nanjing University of Science and Technology Nanjing Jiangsu 210094 P. R. China
Crystal-phase engineering to create metastable polymorphs is an effective and powerful way to modulate the physicochemical properties and functions of semiconductor materials, but it has been rarely explored in thermoelectrics due to concerns over thermal stability. Herein, we develop a combined colloidal synthesis and sintering route to prepare nanostructured solids through ligand retention. Nano-scale control over the unconventional cubic-phase is realized in a high-entropy Cu Ag (In Sn )SeS ( = 0-0.
View Article and Find Full Text PDFStructure of Amorphous Two-Dimensional Materials: Elemental Monolayer Amorphous Carbon versus Binary Monolayer Amorphous Boron Nitride.
Nano Lett
October 2022
University of Chinese Academy of Sciences and Institute of Physics, Chinese Academy of Sciences, Beijing 100049, China.
The structure of amorphous materials has been debated since the 1930s as a binary question: amorphous materials are either Zachariasen continuous random networks (Z-CRNs) or Z-CRNs containing crystallites. It was recently demonstrated, however, that amorphous diamond can be synthesized in either form. Here we address the question of the structure of single-atom-thick amorphous monolayers.
View Article and Find Full Text PDFIntrinsically Honeycomb-Patterned Hydrogenated Graphene.
Small
January 2022
Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing, 100190, China.
Since the advent of graphene ushered the era of 2D materials, many forms of hydrogenated graphene have been reported, exhibiting diverse properties ranging from a tunable bandgap to ferromagnetic ordering. Patterned hydrogenated graphene with micron-scale patterns has been fabricated by lithographic means. Here, successful millimeter-scale synthesis of an intrinsically honeycomb-patterned form of hydrogenated graphene on Ru(0001) by epitaxial growth followed by hydrogenation is reported.
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