Results 101 to 110 of about 101,189 (313)

Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution

Molecules, 2018
A dual QM and MM approach for computing equilibrium isotope effects has been described. In the first partition, the potential energy surface is represented by a combined quantum mechanical and molecular mechanical (QM/MM) method, in which a solute ...
Meiyi Liu, Katelyn N. Youmans, Jiali Gao   +2 more
doaj   +1 more source

Bioinspired Polypeptide Dendrimer‐Modified Thin‐Film Composite Membranes for Selective Lithium‐Magnesium Separation with DFT Insights

Advanced Functional Materials, EarlyView.
We fabricated a biomimetic dendrimer‐modified thin‐film nanocomposite membrane with a coordination‐assisted ion‐selective interface. pH‐responsive polypeptide sites preferentially bind Mg2+ and promote Li+ permeation, as predicted by density functional theory calculations of metal‐ligand interactions.
Mehrasa Yassari, Seyedeh Fatemeh Seyedpour, Bamlak Setegne, Amir Aghaei, Behzad Ahvazi, Mostafa Dadashi Firouzjaei, Mark Elliott, Mohtada Sadrzadeh   +7 more
wiley   +1 more source

Relativistic correction on bottomia within the gaussian basis function method

Journal of Nigerian Society of Physical Sciences
In this theoretical research to describe the latest experimental results from the Large Hadron Collider, Belle II, and heavy-ion collisions obtained in high-energy hadronic physics, we include relativistic corrections to improve predictions of the mass ...
prof. Arezu Jahanshir, Jalil Naji
doaj   +1 more source

Frontier Advances of Emerging High‐Entropy Anodes in Alkali Metal‐Ion Batteries

Advanced Functional Materials, EarlyView.
Recent advances in microscopic morphology control of high‐entropy anode materials for alkali metal‐ion batteries. Abstract With the growing demand for sustainable energy, portable energy storage systems have become increasingly critical. Among them, the development of rechargeable batteries is primarily driven by breakthroughs in electrode materials ...
Liang Du, Kaidi Zhang, Liang Wang, Di Zhao, Mengqing Hu, Mingli Li, Ming Zhou, Zhenzhen Wu, Mengyang Dong, Bo Fu, Porun Liu, Yun Wang, Hongxia Wang, Yuantong Gu, Lei Zhang   +14 more
wiley   +1 more source

Viscoelastic and Viscoplastic Glucose Theory (VGT #18): Applying Theories of Viscoelasticity and Viscoplasticity from Engineering and Perturbation Theory from Quantum Mechanics from 9 Cases to Predict the Behavior or Symptom of an Output Biomarker as the Strain (ε), by Selecting a Highly Correlated Input Biomarker as the Stress (σ), and using the Stress Rate (dσ/dt) Multiplied with the Stress (σ) Value and an Amplification Factor Based on the GH-Method: Math-Physical Medicine (No. 597)

, 2022

openalex   +2 more sources

Perturbation Theory for PT-Symmetric Sinusoidal Optical Lattices at the Symmetry-Breaking Threshold

Acta Polytechnica, 2011
The PT symmetric potential V0[cos(2πx/a) + iλ sin(2πx/a)] has a completely real spectrum for λ ≤ 1, and begins to develop complex eigenvalues for λ > 1.
H. F. Jones
doaj  

Chaos in the holographic matrix models for meson and baryon

Journal of High Energy Physics
In recent years, the investigation of chaos has become a bridge connecting gravity theory and quantum field theory, especially within the framework of gauge-gravity duality.
Si-wen Li, Xun Chen
doaj   +1 more source

A Simple Matrix Approach to Determination of the Helium Atom Energies

Jurnal Penelitian Fisika dan Aplikasinya, 2019
Calculation of He atomic energy levels using the first order perturbation theory taught in the Basic Quantum Mechanics course has led to relatively large errors.
Redi Kristian Pingak, Rosara Kolmate, Bernandus Bernandus   +2 more
doaj   +1 more source

Evaluation of the Dual Impact of Nanotechnologies on Health and Environment Through Alternative Bridging Models

Advanced Healthcare Materials, EarlyView.
This review explores how alternative invertebrate and small‐vertebrate models advance the evaluation of nanomaterials across medicine and environmental science. By bridging cellular and organismal levels, these models enable integrated assessment of toxicity, biodistribution, and therapeutic performance.
Marie Celine Lefevre, Margherita Bernardeschi, Matteo Battaglini, Gianni Ciofani   +3 more
wiley   +1 more source

Theory of Quantum Super Impulses

PRX Quantum
A quantum impulse is a brief but strong perturbation that produces a sudden change in a wave function ψ(x). We develop a theory of quantum impulses, distinguishing between ordinary and super impulses.
Christopher Jarzynski
doaj   +1 more source