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3881por Ganguly, Abir, Weissman, Benjamin P., Giese, Timothy J., Li, Nan-Sheng, Hoshika, Shuichi, Rao, Saieesh, Benner, Steven A., Piccirilli, Joseph A., York, Darrin M.“…Here we combine stereospecific phosphorothioate substitution, precision nucleobase mutation and linear free energy relationship measurements with molecular dynamics, molecular solvation theory, and ab initio quantum mechanical/molecular mechanical free energy simulations to gain insight into catalysis. …”
Publicado 2020
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3882“…We analyse this scaling based on data from past experiments involving macroscopic pendula, and provide tight bounds that exceed those of current experiments based on quantum mechanical oscillators. Furthermore, we discuss possible experiments that promise even stronger bounds thus bringing rigorous and well-controlled tests of quantum gravity closer to reality.…”
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3883“…Here we obtain the quantum anharmonic vibrational eigenfunctions of the 11-atom protonated glycine molecule and we calculate the density distribution of its nuclei and its geometry parameters, for both the ground and the O-H stretch excited states, using our semiclassical method based on ab initio molecular dynamics trajectories. Our quantum mechanical results describe a molecule elongated and more flexible with respect to what previously thought. …”
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3884por Soni, Saurabh, Ye, Gang, Zheng, Jueting, Zhang, Yanxi, Asyuda, Andika, Zharnikov, Michael, Hong, Wenjing, Chiechi, Ryan C.“…This approach works because a traversing electron interacts with the entire quantum‐mechanical circuit simultaneously; Kirchhoff's rules do not apply. …”
Publicado 2020
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3885por Rodríguez‐Maciá, Patricia, Galle, Lisa M., Bjornsson, Ragnar, Lorent, Christian, Zebger, Ingo, Yoda, Yoshitaka, Cramer, Stephen P., DeBeer, Serena, Span, Ingrid, Birrell, James A.“…Furthermore, in‐depth spectroscopic characterization by X‐ray absorption spectroscopy (XAS), nuclear resonance vibrational spectroscopy (NRVS), resonance Raman (RR) spectroscopy and infrared (IR) spectroscopy, together with hybrid quantum mechanical and molecular mechanical (QM/MM) calculations, provide detailed chemical insight into the H(inact) state and its mechanism of formation. …”
Publicado 2020
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3886“…In this study, the coating properties of silver nanoparticle (size range of 1.6 nm) with three common anti-malarial drugs, Artemisinin, Artemether, and Artesunate have been studied by using the quantum mechanical and classical atomistic molecular dynamics simulation in order to use as the drug delivery to treat malaria and COVID-19 diseases. …”
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3887por Shi, Honglue, Rangadurai, Atul, Abou Assi, Hala, Roy, Rohit, Case, David A., Herschlag, Daniel, Yesselman, Joseph D., Al-Hashimi, Hashim M.“…Refinement of this library with NMR residual dipolar couplings provided an atomistic ensemble model for HIV-1 TAR, and the model accuracy was independently supported by comparisons to quantum-mechanical calculations of NMR chemical shifts, comparison to a crystal structure of a substate, and through designed ensemble redistribution via atomic mutagenesis. …”
Publicado 2020
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3888“…This novel approach is able to reproduce the data obtained using quantum mechanical calculations and density profiles of both bulk and adsorbed water molecules obtained using classical polarizable force fields.…”
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3889“…Extending our recently established quantum-mechanical approach to describe the decay of quantized plasmons into hot carriers we capture both external screening by the nanoparticle environment and internal screening by silver d-electrons through an effective electron–electron interaction. …”
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3890“…A total of 4000 quantum-mechanical calculations were performed to reweight base–base statistical potentials for minimizing possible effects of indirect interactions. …”
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3891por Bondarenko, Anna S., Patmanidis, Ilias, Alessandri, Riccardo, Souza, Paulo C. T., Jansen, Thomas L. C., de Vries, Alex H., Marrink, Siewert J., Knoester, Jasper“…Here we show how an iterative multiscale approach combining molecular dynamics and quantum mechanical exciton modeling can be used to obtain accurate insight into the packing of thousands of cyanine dye molecules in a complex double-walled tubular aggregate in close interaction with its solvent environment. …”
Publicado 2020
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3892por Xu, Ziyao, Zhou, Yi, Yam, Chi Yung, Groß, Lynn, De Sio, Antonietta, Frauenheim, Thomas, Lienau, Christoph, Chen, Guanhua“…Using an innovative quantum mechanical method for an open quantum system, we observe in real time and space the generation, migration, and dissociation of electron-hole pairs, transport of electrons and holes, and current emergence in an organic photovoltaic cell. …”
Publicado 2021
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3893por Bertolini, G., Gürlü, O., Pröbsting, R., Westholm, D., Wei, J., Ramsperger, U., Zanin, D. A., Cabrera, H., Pescia, D., Xanthakis, J. P., Schnedler, M., Dunin-Borkowski, R. E.“…This non-topographic collector material dependence is a yet unexplored degree of freedom calling for a new understanding of the quantum mechanical tunnelling barrier at the source site that takes into account the properties of the material at the collector site.…”
Publicado 2021
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3894“…We study the dynamical invariant for dissipative three coupled oscillators mainly from the quantum mechanical point of view. It is known that there are many advantages of the invariant quantity in elucidating mechanical properties of the system. …”
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3895por Huang, Yu‐Chieh, Rao, Ashit, Huang, Shing‐Jong, Chang, Chun‐Yu, Drechsler, Markus, Knaus, Jennifer, Chan, Jerry Chun Chung, Raiteri, Paolo, Gale, Julian D., Gebauer, Denis“…Incorporation of HCO(3) (−) ions into the structure of amorphous intermediates is corroborated by solid‐state nuclear magnetic resonance spectroscopy, complemented by quantum mechanical calculations and molecular dynamics simulations. …”
Publicado 2021
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3896por Artelska, Angelika, Rola, Monika, Rostkowski, Michał, Pięta, Marlena, Pięta, Jakub, Michalski, Radosław, Sikora, Adam Bartłomiej“…The data are supported with quantum mechanical calculations. A comprehensive discussion of the HNO reaction with C-nucleophiles is provided.…”
Publicado 2021
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3897“…We observed the grain structures in a state far from thermodynamic equilibrium and their evolution to more complex organized structures with lower entropy due to the quantum mechanism of exceedingly high entropy loss in superfluid helium.…”
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3898por Heki, Larry, Mohtashami, Yahya, DeCrescent, Ryan A., Alhassan, Abdullah, Nakamura, Shuji, DenBaars, Steven P., Schuller, Jon A.“…We also design complementary metasurfaces to direct emission from systems where emission originates from alternate quantum mechanical processes.…”
Publicado 2022
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3899por Guo, Xiaomi, Fang, Lincan, Xu, Yong, Duan, Wenhui, Rinke, Patrick, Todorović, Milica, Chen, Xi“…[Image: see text] Identifying low-energy conformers with quantum mechanical accuracy for molecules with many degrees of freedom is challenging. …”
Publicado 2022
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3900“…Proton transfer via tunneling is a fundamental quantum‐mechanical phenomenon. We report rotational spectroscopy measurements of this process in the complex of the formic acid dimer with fluorobenzene. …”
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