Cargando…

Grand and Semigrand Canonical Basin-Hopping

[Image: see text] We introduce grand and semigrand canonical global optimization approaches using basin-hopping with an acceptance criterion based on the local contribution of each potential energy minimum to the (semi)grand potential. The method is tested using local harmonic vibrational densities...

Descripción completa

Detalles Bibliográficos
Autores principales:	Calvo, F., Schebarchov, D., Wales, D. J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2015
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4750084/ https://www.ncbi.nlm.nih.gov/pubmed/26669731 http://dx.doi.org/10.1021/acs.jctc.5b00962

Ejemplares similares

Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization
por: Banerjee, Atreyee, et al.
Publicado: (2021)

Structure, thermodynamics, and rearrangement mechanisms in gold clusters—insights from the energy landscapes framework
por: Schebarchov, D., et al.
Publicado: (2018)

Statistical thermodynamics in relativistic particle and ion physics: canonical or grand canonical?
por: Hagedorn, Rolf, et al.
Publicado: (1985)

Grand-canonical ensemble within Tsallis thermostatistics
por: Curilef, S
Publicado: (1995)

Grand Canonical Ensembles of Sparse Networks and Bayesian Inference
por: Bianconi, Ginestra
Publicado: (2022)

Augmenting Basin-Hopping With Techniques From Unsupervised Machine Learning: Applications in Spectroscopy and Ion Mobility
por: Zhou, Ce, et al.
Publicado: (2019)

Systematic Comparison of Genetic Algorithm and Basin Hopping Approaches to the Global Optimization of Si(111) Surface Reconstructions
por: Bauer, Maximilian N., et al.
Publicado: (2022)

Water Sustainability at the River Grande Basin, Brazil: An Approach Based on the Barometer of Sustainability
por: Guidolini, Janaína Ferreira, et al.
Publicado: (2018)

Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl(2)
por: Heijmans, Koen, et al.
Publicado: (2021)

Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo
por: Ross, Gregory A., et al.
Publicado: (2017)

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo
por: Melling, Oliver J., et al.
Publicado: (2023)

Exploring the most stable aptamer/target molecule complex by the stochastic tunnelling-basin hopping-discrete molecular dynamics method
por: Su, Chia-Hao, et al.
Publicado: (2021)

Ichthyofauna of Ceará-Mirim River basin, Rio Grande do Norte State, northeastern Brazil
por: da Costa, Nathalia Kaluana Rodrigues, et al.
Publicado: (2017)

Evaluating Biodiversity Metric Response to Forecasted Land Use Change in the Northern Rio Grande Basin
por: Samson, Elizabeth A., et al.
Publicado: (2018)

A socio-environmental geodatabase for integrative research in the transboundary Rio Grande/Río Bravo basin
por: Plassin, Sophie, et al.
Publicado: (2020)

Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
por: Ekberg, Vilhelm, et al.
Publicado: (2022)

Maps of zeros of the grand canonical partition function in a statistical model of high energy collisions
por: Brambilla, M, et al.
Publicado: (2006)

Impact of Hop Freshness on Dry Hopped Beer Quality
por: Rutnik, Ksenija, et al.
Publicado: (2022)

Dispensaries for Hop-Pickers
por: Tonks, C. F.
Publicado: (1920)

On Hops and Lupulin
por: Tufts, Charles A.
Publicado: (1861)

Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations
por: Bruce Macdonald, Hannah E., et al.
Publicado: (2018)

Molecular Dynamics Simulations with Grand-Canonical Reweighting Suggest Cooperativity Effects in RNA Structure Probing Experiments
por: Calonaci, Nicola, et al.
Publicado: (2023)

The Influence of Hop Phenolic Compounds on Dry Hopping Beer Quality
por: Gribkova, Irina N., et al.
Publicado: (2022)

Search for Global Minimum Structures of [Formula: see text] (n = 1–15) Using xTB-Based Basin-Hopping Algorithm
por: Zhou, Min, et al.
Publicado: (2021)

Engagement of CEACAM1 by Helicobacter pylori HopQ Is Important for the Activation of Non-Canonical NF-κB in Gastric Epithelial Cells
por: Taxauer, Karin, et al.
Publicado: (2021)

Thermal tolerances of Popenaias popeii (Texas hornshell) and its host fish from the Rio Grande Basin, Texas
por: Rangaswami, Xenia L., et al.
Publicado: (2023)

Hop-on hop-off: Polysomes take a tour of the cell on endosomes
por: Palacios, Isabel M.
Publicado: (2014)

Effect of Czech Hop Varieties on Aroma of Dry-Hopped Lager Beer
por: Tusha, Kejda, et al.
Publicado: (2022)

Influence of Capillary Bridge Formation onto the Silica Nanoparticle Interaction Studied by Grand Canonical Monte Carlo Simulations
por: Leroch, Sabine, et al.
Publicado: (2013)

Higher Beetle Diversity in Native Vegetation Than in Stands of the Invasive Arundo, Arundo donax L., along the Rio Grande Basin in Texas, USA
por: Osbrink, W L A, et al.
Publicado: (2018)

Impact of Ribosomal Modification on the Binding of the Antibiotic Telithromycin Using a Combined Grand Canonical Monte Carlo/Molecular Dynamics Simulation Approach
por: Small, Meagan C., et al.
Publicado: (2013)

Hop, skip, and jump /
Publicado: (1988)

Ionic Hopping Defended
por: Miller, Christopher
Publicado: (1999)

Humulus Lupulus. Hop.
Publicado: (1859)

Hop-on hop-off: importin-α-guided tours to the nucleus in innate immune signaling
por: Wirthmueller, Lennart, et al.
Publicado: (2013)

Hopping transport in solids
por: Pollak, M, et al.
Publicado: (1991)

Complete Genome Sequence of a Hop Latent Virus Infecting Hop Plants
por: Jo, Yeonhwa, et al.
Publicado: (2015)

An Efficient Next Hop Selection Algorithm for Multi-Hop Body Area Networks
por: Ayatollahitafti, Vahid, et al.
Publicado: (2016)

Effect of Hop Varieties and Forms in the Hopping Process on Non-Alcoholic Beer Quality
por: Adamenko, Kinga, et al.
Publicado: (2022)

CO(2) Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study
por: Osella, Silvio, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_t1nheu53bagqsdc2vmj05asaj3