Bart Kahr

Prof. Bart Kahr


Research Focus & Metrics

Academic Career Length

32Years (1995-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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18 April 2023 in Chemical Society Reviews
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Journal Article
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WAWegood M. Awad
Wegood M. Awad
DDDaniel W. Davies
Daniel W. Davies
daichi Kitagawadaichi Kitagawa
daichi Kitagawa
JHJad Mahmoud Halabi
Jad Mahmoud Halabi
MAMarieh B. Al-Handawi
Marieh B. Al-Handawi
PNPanče Naumov
Panče Naumov
In the last century, molecular crystals functioned predominantly as a means for determining the molecular structures via X-ray diffraction, albeit as the century came to a close the response of molecular crystals to electric, magnetic, and light fields revealed that the physical properties of molecular crystals were as rich as the diversity of molecules themselves. In this century, the mechanical properties of molecular crystals have continued to enhance our understanding of the colligative responses of weakly bound molecules to internal frustration and applied forces. Here, the authors review the main themes of research that have developed in recent decades, prefaced by an overview of the particular considerations that distinguish molecular crystals from traditional materials such as metals and ceramics. Many molecular crystals will deform themselves as they grow under some conditions. Whether they respond to intrinsic stress or external forces or interactions among the fields of growing crystals remains an open question. Photoreactivity in single crystals has been a leading theme in organic solid-state chemistry; however, the focus of research has been traditionally on reaction stereo- and regio-specificity. However, as light-induced chemistry builds stress in crystals anisotropically, all types of motions can be actuated. The correlation between photochemistry and the responses of single crystals—jumping, twisting, fracturing, delaminating, rocking, and rolling—has become a well-defined field of research in its own right: photomechanics. The advancement of our understanding requires theoretical and high-performance computations. Computational crystallography not only supports interpretations of mechanical responses, but predicts the responses itself. This requires the engagement of classical force-field based molecular dynamics simulations, density functional theory-based approaches, and the use of machine learning to divine patterns to which algorithms can be better suited than people. The integration of mechanics with the transport of electrons and photons is considered for practical applications in flexible organic electronics and photonics. Dynamic crystals that respond rapidly and reversibly to heat and light can function as switches and actuators. Progress in identifying efficient shape-shifting crystals is also discussed. Finally, the importance of mechanical properties to milling and tableting of pharmaceuticals in an industry still dominated by active ingredients composed of small molecule crystals is reviewed. A dearth of data on the strength, hardness, Young's modulus, and fracture toughness of molecular crystals underscores the need for refinement of measurement techniques and conceptual tools. The need for benchmark data is emphasized throughout.

2 January 2014 in Angewandte Chemie International Edition
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ASAlexander Shtukenberg
Alexander Shtukenberg
YPYurii O. Punin
Yurii O. Punin
AGAnkit Gujral
Ankit Gujral
Bart KahrBart Kahr
Bart Kahr

10 December 2003 in Proceedings of the National Academy of Sciences
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LJLee-Way Jin
Lee-Way Jin
KCKacey A. Claborn
Kacey A. Claborn
MKMiki Kurimoto
Miki Kurimoto
MGMorten Andreas Geday
Morten Andreas Geday
IMIzumi Maezawa
Izumi Maezawa
Bart KahrBart Kahr
Bart Kahr
New advances in polarized light microscopy were used to image Congo red-stained cerebral amyloidosis in sharp relief. The rotating-polarizer method was used to separate the optical effects of transmission, linear birefringence, extinction, linear dichroism, and orientation of the electric dipole transition moments and to display them as false-color maps. These effects are typically convolved in an ordinary polarized light microscope. In this way, we show that the amyloid deposits in Alzheimer's disease plaques contain structurally disordered centers, providing clues to mechanisms of crystallization of amyloid in vivo . Comparisons are made with plaques from tissues of subjects having Down's syndrome and a prion disease. In plaques characteristic of each disease, the Congo red molecules are oriented radially. The optical orientation in amyloid deposited in blood vessels from subjects having cerebral amyloid angiopathy was 90° out of phase from that in the plaques, suggesting that the fibrils run tangentially with respect to the circumference of the blood vessels. Our result supports an early model in which Congo red molecules are aligned along the long fiber axis and is in contrast to the most recent binding models that are based on computation. This investigation illustrates that the latest methods for the optical analysis of heterogeneous substances are useful for in situ study of amyloid.

22 November 2017 in Chemical Reviews
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ASAlexander Shtukenberg
Alexander Shtukenberg
MWMichael D. Ward
Michael D. Ward
Bart KahrBart Kahr
Bart Kahr

15 May 2017 in Chemical Science
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ASAlexander Shtukenberg
Alexander Shtukenberg
QZQiang Zhu
Qiang Zhu
DCDamien J. Carter
Damien J. Carter
LVLeslie Vogt
Leslie Vogt
JHJohannes Hoja
Johannes Hoja
Bart KahrBart Kahr
Bart Kahr
Crystal structures of four new coumarin polymorphs were solved by crystal structure prediction method and their lattice and free energies were calculated by advanced techniques.

30 September 2016 in Journal of the American Chemical Society
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Journal Article
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RDRan Drori
Ran Drori
CLChao Li
Chao Li
CHChunhua Hu
Chunhua Hu
PRPaolo Raiteri
Paolo Raiteri
Andrew L RohlAndrew L Rohl
Andrew L Rohl
Bart KahrBart Kahr
Bart Kahr