Results 1 to 10 of about 170,778 (310)
Direct from the seed: an atomic resolution protein structure by ab initio MicroED [PDF]
Nature CommunicationsWhile purifying the seed protein crambin, we find that needles of pure protein nanocrystals form spontaneously during the drying of a simple ethanolic purification drop.
Purna Chandra Rao Vasireddy +5 more
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Ab Initio Nuclear Thermodynamics [PDF]
Physical Review Letters, 2020 5 pages main text, 9 pages supplemental ...
Bing-Nan Lu +7 more
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Pharmaceutics, 2023 Technegas was developed in Australia as an imaging radioaerosol in the late 1980s and is now commercialized by Cyclomedica, Pty Ltd. for diagnosing pulmonary embolism (PE).
Isra Khatib, Paul M. Young
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Frozen Cache: Mitigating Filter Effect and Redundancy for Network of Caches
IEEE Access, 2021 Information-Centric Networking (ICN) architecture leverages the network of caches’ idea to bring content closer to consumers to ultimately reduce the load on content servers and prevent unnecessary packet re-transmissions.
Saeid Montazeri Shahtouri +2 more
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A benchmark dataset for Hydrogen Combustion
Scientific Data, 2022 Measurement(s) ab initio energies and forces of hydrogen combustion Technology Type(s) density functional theory • ab initio molecular dynamics • normal modes Factor Type(s) cartesian ...
Xingyi Guan +12 more
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Reliable crystal structure predictions from first principles
Nature Communications, 2022 Developing theoretical frameworks to predict new polymorphs is highly desirable. Here the authors present an ab initio based force-field approach for crystal structure prediction offering a dramatic computational speed-up over fully ab initio schemes.
Rahul Nikhar, Krzysztof Szalewicz
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Applied Sciences, 2020 This study aims to examine the applicability of nuclear inelastic scattering (NIS) and conventional Mössbauer spectroscopy for calibration of the frequency scale of ab initio calculated phonon density of states (PDOS) of iron ternary chalcogenides.
Airat Kiiamov +9 more
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Accurate evaluation of combustion enthalpy by ab-intio computations
Scientific Reports, 2022 Accurate evaluation of combustion enthalpy is of high scientific and industrial importance. Although ab-initio computation of the heat of reactions is one of the promising and well-established approaches in computational chemistry, reliable and precise ...
Amin Alibakhshi, Lars V. Schäfer
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Ab initio quantum models for thin-film x-ray cavity QED
Physical Review Research, 2020 We develop two ab initio quantum approaches to thin-film x-ray cavity quantum electrodynamics with spectrally narrow x-ray resonances, such as those provided by Mössbauer nuclei.
Dominik Lentrodt +3 more
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Ab initio artificial intelligence: Future research of Materials Genome Initiative
Materials Genome Engineering Advances, 2023 The marriage of artificial intelligence (AI) and Materials Genome Initiative (MGI) could profoundly change the landscape of modern materials research, leading to a new paradigm of data‐driven and AI‐driven materials discovery.
He Li, Yong Xu, Wenhui Duan
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