نتائج البحث - "Gregory J. O. Beran"

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دورية أكاديمية

Compressive Sensing in Quantum Chemistry: A Little Computation Goes a Long Way

المؤلفون: Gregory J. O. Beran

المصدر: ACS Central Science, Vol 1, Iss 1, Pp 14-15 (2015)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2374-7943; https://doaj.org/toc/2374-7951

URL الوصول: https://doaj.org/article/dd4d8289c4ec43569a6777cef75c6d4c

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Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?

المؤلفون: Robbie J. Iuliucci, Joshua D. Hartman, Gregory J. O. Beran

المصدر: The journal of physical chemistry. A, vol 127, iss 12

مصطلحات موضوعية: Particle and Plasma Physics, Theoretical and Computational Chemistry, Molecular, Nuclear, Physical and Theoretical Chemistry, Atomic, Physical Chemistry (incl. Structural)

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05a3e46454b894a016d09f5ea66c120b
https://doi.org/10.1021/acs.jpca.2c07657

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3

Polymorphs, Solvatomorphs, Hydrate, and Perhydrate of Dabrafenib

المؤلفون: Sunil K. Rai, Anilkumar Gunnam, Gregory J. O. Beran, James A. Kaduk, Ashwini K. Nangia

المصدر: Crystal Growth & Design. 23:1179-1188

مصطلحات موضوعية: General Materials Science, General Chemistry, Condensed Matter Physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::53208539cd83d26d408e7ba53d969378
https://doi.org/10.1021/acs.cgd.2c01289

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4

A theoretical framework for the design of molecular crystal engines

المؤلفون: Cameron J. Cook, Wangxiang Li, Brandon F. Lui, Thomas J. Gately, Rabih O. Al-Kaysi, Leonard J. Mueller, Christopher J. Bardeen, Gregory J. O. Beran

المصدر: Chemical science, vol 14, iss 4

مصطلحات موضوعية: Chemical Sciences, General Chemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4db4a732c0eac0d2d033be70ce4a589
https://doi.org/10.1039/d2sc05549j

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Effect of Fluorination on the Polymorphism and Photomechanical Properties of Cinnamalmalononitrile Crystals

المؤلفون: Thomas J. Gately, Cameron Cook, Raghad Almuzarie, Imadul Islam, Zachary Gardner, Robbie J. Iuliucci, Rabih O. Al-Kaysi, Gregory J. O. Beran, Christopher J. Bardeen

المصدر: Crystal Growth & Design. 22:7298-7307

مصطلحات موضوعية: General Materials Science, General Chemistry, Condensed Matter Physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::7c8ee0bdcaafa354d4d08c83251433b6
https://doi.org/10.1021/acs.cgd.2c00930

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6

Correcting π-delocalisation errors in conformational energies using density-corrected DFT, with application to crystal polymorphs

المؤلفون: Bhaskar Rana, Gregory J. O. Beran, John M. Herbert

المصدر: Molecular Physics.

مصطلحات موضوعية: Biophysics, Physical and Theoretical Chemistry, Condensed Matter Physics, Molecular Biology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::b97d5247ebcdafd6f1c3158087fc4b72
https://doi.org/10.1080/00268976.2022.2138789

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7

Modeling Small Structural and Environmental Differences in Solids with 15 N NMR Chemical Shift Tensors

المؤلفون: Gregory J. O. Beran, Luther Wang, Sean D. Moore, James K. Harper, Joshua D. Hartman, Alexander B. Elliott

المصدر: ChemPhysChem. 22:1008-1017

مصطلحات موضوعية: Physics, Chemical shift, Lattice (group), Boundary (topology), 02 engineering and technology, Nuclear magnetic resonance spectroscopy, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Nmr data, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Chemical physics, Position (vector), Theoretical methods, Molecule, Physical and Theoretical Chemistry, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8d3ff51c60285c5fc53bd0d7f4e75356
https://doi.org/10.1002/cphc.202000985

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8

Effect of halogen substitution on energies and dynamics of reversible photomechanical crystals based on 9-anthracenecarboxylic acid

المؤلفون: Thomas J. Gately, Connor J. Easley, Rabih O. Al-Kaysi, Imadul Islam, Gregory J. O. Beran, Christopher J. Bardeen, Watit Sontising

المصدر: CrystEngComm. 23:5931-5943

مصطلحات موضوعية: Steric effects, chemistry.chemical_classification, Lattice energy, Chemistry, Carboxylic acid, Intermolecular force, General Chemistry, Crystal structure, Condensed Matter Physics, Photochemistry, Dissociation (chemistry), Molecule, General Materials Science, Density functional theory

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::963505f4abb62ba3f5b3e6ef51f9d4c1
https://doi.org/10.1039/d1ce00846c

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Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies

المؤلفون: Chandler Greenwell, Gregory J. O. Beran

المصدر: Journal of Materials Chemistry C. 9:2848-2857

مصطلحات موضوعية: Electron mobility, Materials science, General Chemistry, Crystal engineering, Crystal, Delocalized electron, chemistry.chemical_compound, Tetracene, chemistry, Chemical physics, Materials Chemistry, Density functional theory, Wave function, Rubrene

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c6909ae013d9df67d6c783df07cfd469
https://doi.org/10.1039/d0tc05463a

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Bridging photochemistry and photomechanics with NMR crystallography: the molecular basis for the macroscopic expansion of an anthracene ester nanorod†

المؤلفون: Joshua D. Hartman, Adam D. Gill, Ryan C. Hayward, Wenwen Xu, Kevin R. Chalek, Fei Tong, Lingyan Zhu, Alviclér Magalhães, Chen Yang, Richard J. Hooley, Xinning Dong, Leonard J. Mueller, Rabih O. Al-Kaysi, Gregory J. O. Beran, Ryan A. Kudla, Christopher J. Bardeen

المصدر: Chemical Science
Chemical science, vol 12, iss 1

مصطلحات موضوعية: Diffraction, Anthracene, Materials science, Bioengineering, General Chemistry, Photochemistry, Crystal, chemistry.chemical_compound, Crystallography, Chemistry, chemistry, Metastability, Chemical Sciences, Molecule, Nanorod, Elongation, Anisotropy

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dfd49435b443e0cbfa583147c3401fd4
http://europepmc.org/articles/PMC8178812

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