A new scanning method with complementary graph to describe the ring potential energy surface of furanoses is introduced. Density functional theory at the B3LYP level of theory with the 6-311G(d,p) basis set is used to calculate the energy of the partially minimized structures. The method is used to determine the correlation between the preferred conformation of oxocarbenium ions that are model intermediates for a glycosylation reaction and recent experimental results. Key disagreements between the predicted geometry and the minima based on the scans described herein indicate that the preferred oxocarbenium ion conformation is not a consistent predictor of preferred stereochemistry of the products.
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http://dx.doi.org/10.1021/jp9100448 | DOI Listing |
Phys Rev Lett
December 2024
Key Laboratory for Laser Plasmas and School of Physics and Astronomy, and Collaborative Innovation Center of IFSA, Shanghai Jiao Tong University, Shanghai 200240, China.
Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, Van Leeuwen theorem [Phys. Rev.
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December 2024
Univ Coimbra, Faculdade de Ciências e Tecnologia da Universidade de Coimbra and CFisUC, Rua Larga, 3004-516 Coimbra, Portugal.
The search for primordial black holes (PBHs) with masses M≪M_{⊙} is motivated by natural early-Universe production mechanisms and that PBHs can be dark matter. For M≲10^{14} kg, the PBH density is constrained by null searches for their expected Hawking emission (HE), the characteristics of which are, however, sensitive to new states beyond the standard model. If there exists a large number of spin-0 particles in nature, PBHs can, through HE, develop and maintain non-negligible spins, modifying the visible HE.
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December 2024
Beijing Computational Science Research Center, Beijing 100193, China.
In hybrid systems where nanowires are proximity-coupled with superconductors, the low-energy theory fails to determine the topological phase with Majorana fermion (MF) when the magnetic field or proximity coupling is much stronger. To overcome this limitation, we propose a holistic approach that defines MF by considering both the motion of electrons in the nanowire and the quasiparticle excitations in the superconductor. This approach transcends the constraints of low-energy theory and offers broad applicability.
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December 2024
Xi'an Jiaotong University, School of Microelectronics & State Key Laboratory for Mechanical Behavior of Materials, Xi'an 710049, China.
The bismuth monolayer has recently been experimentally identified as a novel platform for the investigation of two-dimensional single-element ferroelectric system. Here, we model the potential energy surface of a bismuth monolayer by employing a message-passing neural network and achieve an error smaller than 1.2 meV per atom.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Massachusetts Institute of Technology, Research Laboratory of Electronics, Cambridge, Massachusetts 02139, USA.
Classical transport of electrons and holes in nanoscale devices leads to heating that severely limits performance, reliability, and efficiency. In contrast, recent theory suggests that interband quantum tunneling and subsequent thermalization of carriers with the lattice results in local cooling of devices. However, internal cooling in nanoscale devices is largely unexplored.
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