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Unified Variational Approach Description of Ground-State Phases of the Two-Dimensional Electron Gas.
Phys Rev Lett
December 2024
Flatiron Institute, Center for Computational Quantum Physics, New York, New York 10010, USA.
The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing increasing interest because of recent advances in experimental and theoretical studies of 2D materials. Current understanding of the ground state of the 2DEG relies on quantum Monte Carlo calculations, based on variational comparisons of different Ansätze for different phases. We use a single variational ansatz, a general backflow-type wave function using a message-passing neural quantum state architecture, for a unified description across the entire density range.
View Article and Find Full Text PDFTime-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction.
J Chem Phys
January 2025
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Time-resolved spectroscopy is an important tool for probing photochemically induced nonequilibrium dynamics and energy transfer. Herein, a method is developed for the ab initio simulation of vibronic spectra and dynamical processes. This framework utilizes the recently developed nuclear-electronic orbital time-dependent configuration interaction (NEO-TDCI) approach, which treats all electrons and specified nuclei quantum mechanically on the same footing.
View Article and Find Full Text PDFTransient Triplet Metallopnictinidenes M-Pn (M = Pd, Pt; Pn = P, As, Sb): Characterization and Dimerization.
J Am Chem Soc
January 2025
Institut für Anorganische Chemie and International Center for Advanced Studies of Energy Conversion, Georg-August-Universität Göttingen, Tammannstr 4, 37077 Göttingen, Germany.
Nitrenes (R-N) have been subject to a large body of experimental and theoretical studies. The fundamental reactivity of this important class of transient intermediates has been attributed to their electronic structures, particularly the accessibility of triplet vs singlet states. In contrast, electronic structure trends along the heavier pnictinidene analogues (R-Pn; Pn = P-Bi) are much less systematically explored.
View Article and Find Full Text PDFEnthalpy driven temperature-sensitive conformational changes in a metamorphic protein involved in the cyanobacterial circadian clock.
Int J Biol Macromol
January 2025
Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, China; Shandong Energy Institute, Qingdao 266101, China; Qingdao New Energy Shandong Laboratory, Qingdao 266101, China. Electronic address:
Metamorphic proteins switch reversibly between distinctly different folds often with different functions under physiological conditions. Here, the kinetics and thermodynamics of the fold-switching at different temperatures in a metamorphic protein, KaiB, involved in cyanobacterial circadian clock, reveal that enthalpy-driven the fold-switching to form fold-switched KaiB (fsKaiB) and the fsKaiB and ground-state KaiB (gsKaiB) are more dominantly at lower and higher temperatures, respectively. Thermodynamic analysis indicates that conformational and solvent entropy have opposing effects on KaiB's fold-switching.
View Article and Find Full Text PDFProbing London Dispersion in Proton-Bound Onium Ions: Are Alkyl-Alkyl Steric Interactions Reliably Modeled?
J Am Chem Soc
January 2025
Laboratorium für Organische Chemie, Department of Chemistry and Applied Biosciences, ETH Zürich, Zürich 8093, Switzerland.
We report spectroscopic and spectrometric experiments that probe the London dispersion interaction between -butyl substituents in three series of covalently linked, protonated -pyridines in the gas phase. Molecular ions in the three test series, along with several reference molecules for control, were electrosprayed from solution into the gas phase and then probed by infrared multiphoton dissociation spectroscopy and trapped ion mobility spectrometry. The observed N-H stretching frequencies provided an experimental readout diagnostic of the ground-state geometry of each ion, which could be furthermore compared to a second, independent structural readout via the collision cross section.
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