Results 81 to 90 of about 3,036 (205)

Integrating Coupled‐Cluster Theory Within AI Workflows for Accurate Molecular Geometries

Journal of Computational Chemistry, Volume 47, Issue 21, August 5, 2026.
The Λ$$ \Lambda $$DDCC framework accelerates CCSD geometry optimizations by replacing expensive, iterative solvers with neural network predictions of wavefunction amplitudes. By utilizing a physically grounded MO representation, this method accurately recovers CC parameters to yield reliable nuclear gradients.
Shahzad Akram, Konstantinos D. Vogiatzis
wiley   +1 more source

An exciting Approach to Theoretical Spectroscopy

Advanced Science, Volume 13, Issue 47, 24 August 2026.
ABSTRACT Theoretical spectroscopy, and more generally, electronic‐structure theory, are powerful concepts for describing the complex many‐body interactions in materials. They cover methods from ground‐state properties to lattice excitations and light‐matter interaction, including time‐resolved variants.
Martí Raya‐Moreno, Alexander Buccheri, Noah Alexy Dasch, Nasrin Farahani, Ignacio Gonzalez Oliva, Andris Gulans, Seokhyun Hong, Manoar Hossain, Hannah Kleine, Martin Kuban, Sven Lubeck, Benedikt Maurer, Pasquale Pavone, Fabian Peschel, Daria Popova‐Gorelova, Lu Qiao, Elias Richter, Santiago Rigamonti, Ronaldo Rodrigues Pela, Maximilian Schebek, Kshitij Sinha, Daniel T. Speckhard, Jan Stutz, Sebastian Tillack, Dmitry Tumakov, Jānis Užulis, Mara Voiculescu, Cecilia Vona, Mao Yang, Claudia Draxl   +29 more
wiley   +1 more source

Aplicação da relaxação lagrangeana e do algoritmo genético construtivo na solução do problema probabilístico de localização-alocação de máxima cobertura Application of lagrangian relaxation and the constructive genetic algorithm to solve the probabilistic problem of maximum location-allocation coverage

Gestão & Produção, 2006
O problema de localização de máxima cobertura (MCLP) procura localizar facilidades visando a maximizar a população atendida, considerando uma dada distância ou tempo padrão de serviço.
Francisco de Assis Corrêa, Luiz Antonio Nogueira Lorena   +1 more
doaj   +1 more source

In‐Depth optimization and characterization of prostatic and penile vessel imaging with Ferumoxytol‐enhanced magnetic resonance imaging

Medical Physics, Volume 53, Issue 8, August 2026.
Abstract Background Vasculogenic erectile dysfunction (ED) arises from impairment of the vascular supply to the penis and requires reliable quantitative imaging for diagnosis, management, and longitudinal monitoring, particularly after pelvic surgery or radiotherapy.
Darren Fang, Justin McWIlliams, Christina Wang, Danilo Maziero, Keisuke S. Iwamoto, Amar U. Kishan, J. Paul Finn, Xiaodong Zhong, Dan Ruan   +8 more
wiley   +1 more source

Photon minibeam‐based LATTICE radiotherapy for small and medium‐sized tumors: A dosimetric planning study

Medical Physics, Volume 53, Issue 8, August 2026.
Abstract Background Lattice radiotherapy (LRT) is a spatially fractionated technique that delivers three‐dimensional high‐dose vertices within tumors. However, conventional LRT is constrained by geometric limitations when applied to small and medium‐sized tumor volumes, primarily due to the large beam sizes that restrict optimal lattice pattern ...
Wei Wu, Nimita Shinde, Jiaxin Li, Isabelle Vanhaezebrouck, Kai Jiang, Yuting Lin, Qiang Li, Hao Gao   +7 more
wiley   +1 more source

Semi-Lagrangian Relaxation

, 2004
Lagrangian relaxation is commonly used in combinatorial optimization to generate lower bounds for a minimization problem. We propose a modified Lagrangian relaxation which used in (linear) combinatorial optimization with equality constraints generates an optimal intinteger solution. We call this new concept semi-Lagrangian relaxation and illustrate its
Beltran, C., Tadonki, Claude, Vial, Jean-Philippe   +2 more
openaire   +1 more source

General Variational Formulation of Axisymmetric Capillary Bridges: Modeling Contact Angle Hysteresis and Capillary Forces

International Journal for Numerical and Analytical Methods in Geomechanics, Volume 50, Issue 12, Page 4879-4892, 25 August 2026.
ABSTRACT This work presents a general framework for deriving the Young–Laplace equation and the Young's equations for an axisymmetric capillary bridge between two parallel plates by minimizing the system's total energy. These Young's equations naturally emerge as boundary conditions associated with the Young–Laplace equation.
Olivier Millet, Antoine Moreau, Antoine Logerot, Marc Médale   +3 more
wiley   +1 more source

Joint Lagrangian Relaxation and Dynamic Programming Approach for a Multi-Period Multi-Product Location-Inventory Problem

IEEE Access
We propose a multi-period multi-product location-inventory model considering an (R, s, S) periodic review policy and modular stochastic capacity constraints. The objective is to define which regional warehouses to open, maintain, operate, or close, which
Claudio Araya-Sassi, German Paredes-Belmar, Gabriel Gutierrez-Jarpa, Ricardo Gatica Escobar   +3 more
doaj   +1 more source

Curing Behavior and Structure Reactivity‐Property Relationships in Epoxidized Linseed Oil Thermosets Crosslinked With Biobased Eutectic Hardeners

Journal of Polymer Science, Volume 64, Issue 15, Page 3275-3288, 1 August 2026.
The curing of epoxidized linseed oil with citric, tartaric, and malic acid–based eutectic hardeners is compared to reveal how acid functionality, hydroxyl content, and molecular geometry govern activation energy, reaction rates, and network rigidity.
Mona Jamali Moghadam Siahkali, Nathanael Guigo, Luc Vincent, Nicolas Sbirrazzuoli   +3 more
wiley   +1 more source

Constraining the Permeability and Outer‐Rise Hydration at the Central America Margin

Journal of Geophysical Research: Solid Earth, Volume 131, Issue 8, August 2026.
Abstract Subduction zones are important drivers of Earth's geochemical evolution; the presence of water within the subduction system has substantial implications for geohazards, including the style of seismicity and the volume of magma generated at arc volcanoes.
D. Douglas, B. T. Aagaard, J. Naliboff, S. Naif   +3 more
wiley   +1 more source