Download full-text PDF

Source
http://dx.doi.org/10.1103/PhysRevLett.74.2335DOI Listing

Publication Analysis

Top Keywords

calculated phase
4
phase diagram
4
diagram gamma
4
calculated
1
diagram
1
gamma
1

Similar Publications

The therapeutic failure of infliximab therapy remains a challenge in patients with inflammatory bowel disease (IBD), and dose optimization is often required. Accelerated or intensified regimes showed value in treating patients in the acute setting with high CRP or low albumin levels, which are suggested by recent guidelines; however, evidence is weak. Therapeutic drug monitoring (TDM), with anti-tumor necrosis factor-alpha (TNF-α) trough levels and antibodies, showed value during maintenance therapy, but not in induction and can guide clinical decisions in patients that might be undertreated with the standard dosing regimen.

View Article and Find Full Text PDF

Introduction: This study aimed to investigate the relationship between the pan-immune-inflammation value (PIV), systemic immune-inflammation index (SII), and systemic inflammation response index (SIRI) and disease activity in rheumatoid arthritis (RA), characterized by chronic inflammation and immune system involvement, and to provide new insights into the clinical implications of RA.

Material And Methods: A total of 148 participants, including 97 RA patients (both newly diagnosed and established cases) and 51 healthy controls, were included in the study. Disease severity was assessed using the Disease Activity Score 28 (DAS28), and the relationship between DAS28 and PIV, SII, and SIRI, obtained from complete blood count results, was investigated.

View Article and Find Full Text PDF

Phase transition and superconductivity of selenium under pressure.

Phys Chem Chem Phys

January 2025

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.

Although a substantial amount of research has been conducted to unravel the structural configurations of selenium under pressure, the exquisite sensitivity of selenium's p-orbital electrons to this external force, leading to a plethora of structural variations, leaves several intermediary phases still shrouded in mystery. We, herein, systematically identify the structural and electronic transformations of selenium under high pressure up to 300 GPa, employing crystal structure prediction in conjunction with first-principles calculations. Our results for the transition sequence (321 → 2/ → 3̄ → 3̄) of selenium are in good agreement with experimental ones.

View Article and Find Full Text PDF

Flat Band Generation Through Interlayer Geometric Frustration in Intercalated Transition Metal Dichalcogenides.

Small

January 2025

Institute for Quantum Computing and Department of Electrical and Computer Engineering, University of Waterloo, Waterloo, ON, N2L3G1, Canada.

Electronic flat bands can lead to rich many-body quantum phases by quenching the electron's kinetic energy and enhancing many-body correlation. The reduced bandwidth can be realized by either destructive quantum interference in frustrated lattices, or by generating heavy band folding with avoided band crossing in Moiré superlattices. Here a general approach is proposed to introduce flat bands into widely studied transition metal dichalcogenide (TMD) materials by dilute intercalation.

View Article and Find Full Text PDF

Refinement of Atomic Polarizabilities for a Polarizable Gaussian Multipole Force Field with Simultaneous Considerations of Both Molecular Polarizability Tensors and In-Solution Electrostatic Potentials.

J Chem Inf Model

January 2025

Departments of Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California, Irvine, Irvine, California 92697, United States.

Atomic polarizabilities are considered to be fundamental parameters in polarizable molecular mechanical force fields that play pivotal roles in determining model transferability across different electrostatic environments. In an earlier work, the atomic polarizabilities were obtained by fitting them to the B3LYP/aug-cc-pvtz molecular polarizability tensors of mainly small molecules. Taking advantage of the recent PCMRESPPOL method, we refine the atomic polarizabilities for condensed-phase simulations using a polarizable Gaussian Multipole (pGM) force field.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!