Search Results - "Beran, O"

Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ‑Machine Learning by Unzueta, Pablo A, Greenwell, Chandler S, Beran, Gregory J. O

“…First-principles prediction of nuclear magnetic resonance chemical shifts plays an increasingly important role in the interpretation of experimental spectra,…”
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Dipole Effects on Electron Transfer are Enormous by Krzeszewski, Maciej, Espinoza, Eli M., Červinka, Ctirad, Derr, James B., Clark, John A., Borchardt, Dan, Beran, Gregory J. O., Gryko, Daniel T., Vullev, Valentine I.

“…Molecular dipoles present important, but underutilized, methods for guiding electron transfer (ET) processes. While dipoles generate fields of Gigavolts per…”
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Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions by Blaylock, D. Wayne, Ogura, Teppei, Green, William H, Beran, Gregory J. O

“…The reaction pathways and kinetics of steam methane reforming (SMR) over Ni(111) are investigated using plane wave density functional theory. The…”
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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory by Beran, Gregory J. O

“…Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals, organic semiconductor materials, foods, and many other applications…”
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Boron Carbides as Efficient, Metal-Free, Visible-Light-Responsive Photocatalysts by Liu, Jikai, Wen, Shuhao, Hou, Yang, Zuo, Fan, Beran, Gregory J. O., Feng, Pingyun

“…From armor plating to photocatalysis: Two photocatalysts based on boron carbides, B4.3C and B13C2, are reported. The more stable and efficient B4.3C exhibits…”
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Evaluation of potential biomarkers for the discrimination of bacterial and viral infections by Chalupa, P., Beran, O., Herwald, H., Kaspříková, N., Holub, M.

“…Purpose Timely knowledge of the bacterial etiology and localization of infection are important for empirical antibiotic therapy. Thus, the goal of this study…”
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A Springloaded Metal-Ligand Mesocate Allows Access to Trapped Intermediates of Self-Assembly by Bogie, Paul M, Holloway, Lauren R, Lyon, Yana, Onishi, Nicole C, Beran, Gregory J. O, Julian, Ryan R, Hooley, Richard J

“…A strained, “springloaded” Fe2L3 iminopyridine mesocate shows highly variable reactivity upon postassembly reaction with competitive diamines. The strained…”
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Incidence, immunological and clinical characteristics of reactivation of latent Toxoplasma gondii infection in HIV-infected patients by KODYM, P., MALÝ, M., BERAN, O., JILICH, D., ROZSYPAL, H., MACHALA, L., HOLUB, M.

“…To determine changes in incidence of reactivation of Toxoplasma gondii infection, manifesting as toxoplasmic encephalitis, and to assess the immunological…”
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Dipole-Mediated Rectification of Intramolecular Photoinduced Charge Separation and Charge Recombination by Bao, Duoduo, Upadhyayula, Srigokul, Larsen, Jillian M, Xia, Bing, Georgieva, Boriana, Nuñez, Vicente, Espinoza, Eli M, Hartman, Joshua D, Wurch, Michelle, Chang, Andy, Lin, Chung-Kuang, Larkin, Jason, Vasquez, Krystal, Beran, Gregory J. O, Vullev, Valentine I

“…Controlling charge transfer at a molecular scale is critical for efficient light harvesting, energy conversion, and nanoelectronics. Dipole-polarization…”
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Small Structural Variations Have Large Effects on the Assembly Properties and Spin State of Room Temperature High Spin Fe(II) Iminopyridine Cages by Miller, Tabitha F, Holloway, Lauren R, Nye, Phoebe P, Lyon, Yana, Beran, Gregory J. O, Harman, W. Hill, Julian, Ryan R, Hooley, Richard J

“…Small changes in steric bulk at the terminus of bis-iminopyridine ligands can effect large changes in the spin state of self-assembled Fe­(II)-iminopyridine…”
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What Governs the Proton Ordering in Ice XV? by Nanda, Kaushik D, Beran, Gregory J. O

“…Powder neutron diffraction and Raman spectroscopy experiments for ice XV, the recently discovered proton-ordered polymorph of ice VI, suggest that the protons…”
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Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials by Beran, Gregory J. O

“…The reliability of organic molecular crystal structure prediction has improved tremendously in recent years. Crystal structure predictions for small, mostly…”
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Structural switching in self-assembled metal-ligand helicate complexes via ligand-centered reactions by Holloway, Lauren R, McGarraugh, Hannah H, Young, Michael C, Sontising, Watit, Beran, Gregory J O, Hooley, Richard J

“…Ligand centered reactions are capable of conferring structural switching between a metastable, self-assembled Fe-iminopyridine aggregate and a stable M L…”
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Multilocular infection caused by hypervirulent Klebsiella pneumoniae by Tyll, T, Novotný, D, Beran, O, Bartáková, E, Pudil, J, Králová Lesná, I, Rára, A

“…Hypervirulent strains of Klebsiella pneumoniae (hvKP) can cause atypical multilocular infections in otherwise healthy patients. Diagnosis of infection caused…”
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Toxoplasmosis in immunocompromised patients by Machala, L, Kodym, P, Malý, M, Geleneky, M, Beran, O, Jilich, D

“…In humans, toxoplasmosis mostly occurs as a latent infection, but in immunocompromised individuals, the agent may reactivate and cause severe to…”
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High fidelity sorting of remarkably similar components via metal-mediated assembly by Holloway, Lauren R, Young, Michael C, Beran, Gregory J O, Hooley, Richard J

“…Subtle differences in ligand coordination angle and rigidity lead to high fidelity sorting between individual components displaying identical coordination…”
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Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations by Nanda, Kaushik D, Beran, Gregory J O

“…The fragment-based hybrid many-body interaction (HMBI) model provides a computationally affordable means of applying electronic structure wavefunction methods…”
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How many more polymorphs of ROY remain undiscovered by Beran, Gregory J. O, Sugden, Isaac J, Greenwell, Chandler, Bowskill, David H, Pantelides, Constantinos C, Adjiman, Claire S

“…With 12 crystal forms, 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecabonitrile (a.k.a. ROY) holds the current record for the largest number of fully…”
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Antithrombin as a marker of severe acute hepatitis B by Arientová, Simona, Beran, O., Chalupa, P., Kořínková, M., Holub, M.

“…Background Acute hepatitis B (AHB) can run a severe course, which sometimes leads to a fulminant disease with acute liver failure (ALF). Pro-coagulation…”
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Data from the first wave of Covid-19 from the Central Military Hospital, Prague, Czech Republic by Bartovská, Z, Andrle, F, Beran, O, Zlámal, M, Řezáč, D, Murinova, I, Holub, M

“…To process data from the first wave of Covid-19 caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) collected in the Infectious Diseases…”
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