Results 71 to 80 of about 36,400 (267)

Solving the Schrödinger equation with genetic algorithms

, 2022
The Schrödinger equation is one of the most important equations in physics and chemistry and can be solved in the simplest cases by computer numerical methods.
Rafael Lahoz-Beltra (606073)
core   +1 more source

Diffusion‐Based Generative Model With Scaffold‐Hopping Strategy Yields Highly Potent Bioactive Molecules

Advanced Science, EarlyView.
SMarT‐Diff introduces a multi‐objective generative paradigm that integrates scaffold hopping with structure‐aware scoring to enable controlled exploration beyond the training distribution. The framework consistently balances drug‐likeness, synthesizes accessibility and bioactivity, yielding chemically diverse candidates with enhanced properties.
Yuwei Yang, Xiaoqing Gong, Shukai Gu, Jing Li, Bo Liu, Yanan Tian, Qianqian Zhang, Xiaojun Yao, Huanxiang Liu   +8 more
wiley   +1 more source

Protein Structuromics Reveals a Loop‐Controlled Half‐Open Active Pocket Conformation Throughout Fe(II)/α‐ketoglutarate‐Dependent Dioxygenase Catalytic Cycle

Advanced Science, EarlyView.
This study reveals a conserved half‐open active pocket in Fe(II)/α‐ketoglutarate‐dependent dioxygenases through protein structuromics, distinguished by structural features comprising highly flexible loop elements. Enhanced sampling simulations‐guided mutagenesis experiments elucidated how this flexible loop regulates pocket open/closed conformations ...
Lunjie Wu, Huan Liu, Songyin Zhao, Lei Qin, Jiarui Li, Jun Wang, Zixuan Dai, Jie Gu, Yan Xu, Feiran Li, Yao Nie   +10 more
wiley   +1 more source

The Functional Schrödinger Equation in the Semiclassical Limit of Quantum Gravity with a Gaussian Clock Field

Universe, 2020
We derive the functional Schrödinger equation for quantum fields in curved spacetime in the semiclassical limit of quantum geometrodynamics with a Gaussian incoherent dust acting as a clock field.
Marcello Rotondo
doaj   +1 more source

Photonic‐Enabled Energy‐Efficient Transparent Neuromorphic Computing Devices: A Review

Advanced Science, EarlyView.
Transparent photonic neuromorphic computing devices merge optics and brain‐inspired computing to overcome von Neumann bottlenecks with ultrafast, low‐energy processing. By exploiting transparent oxides, 2D materials, phase‐change materials, and hybrid heterostructures, these platforms enable photonic synapses, memory, and logic for see‐through edge ...
Shuvaraj Ghosh, Ki‐bum Lee, Junghyeon Lee, Seunghee Cho, Malkeshkumar Patel, Hangfei Li, Yu Wen, Ye Zhou, Joondong Kim   +8 more
wiley   +1 more source

Analytical Soliton Solutions Modeling of Nonlinear Schrödinger Equation with the Dual Power Law Nonlinearity

پژوهش‌های ریاضی, 2018
Introduction In this study, we use a newly proposed method based on the software structure of the maple, called the Khaters method, and will be introducing exponential, hyperbolic, and trigonometric solutions for one of the Schrödinger equations, called ...
Ahmad Neirameh, Saeed Shokooh
doaj  

A reduced-order representation of the Schrödinger equation

AIP Advances, 2016
A reduced-order-based representation of the Schrödinger equation is investigated for electron wave functions in semiconductor nanostructures. In this representation, the Schrödinger equation is projected onto an eigenspace described by a small number of ...
Ming-C. Cheng
doaj   +1 more source

Inverse problem for the heat equation and the Schrödinger equation on a tree [PDF]

, 2012
In this paper, we establish global Carleman estimates for the heat and Schrödinger equations on a network. The heat equation is considered on a general tree and the Schrödinger equation on a star-shaped tree.
Pazoto, A.F., Ignat, L.I., Rosier, L.
core   +1 more source

Machine Learning Accelerated Non‐Adiabatic Molecular Dynamics Elucidates Local Polarization Effects on Non‐radiative Recombination in Halide Perovskites

Advanced Science, EarlyView.
This work proposes and constructs the Hefei‐NAMD‐S framework based on machine learning stacked models to investigate the relationship between local polarization and non‐radiative recombination. The results indicate that, compared with A‐site local polarization, B‐site local polarization shows a more evident association with the non‐radiative ...
Bing Yang, Xiaoli Wei, Bo Cai, Yan Yang, Xinghai Zhu, Yi Liu, Junmin Xia, Lihui Liu, Kun Cao, Wei Shen, Pengfei Xia, Shufen Chen, Siyu Chen, Jin Zhao   +13 more
wiley   +1 more source

Linear and Nonlinear Perturbed Wave Equations

, 2008
We consider several Cauchy problems for the wave equation with some perturbation. First of all, we consider the wave equation with a metric perturbation, that is, we consider the d'Alembert operator in the Schwarzschild metric (which is a model for a ...
CATANIA, DAVIDE
core