A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar (English)
- New search for: Bonati, Luigi
- New search for: Trizio, Enrico
- New search for: Rizzi, Andrea
- New search for: Parrinello, Michele
- New search for: Bonati, Luigi
- New search for: Trizio, Enrico
- New search for: Rizzi, Andrea
- New search for: Parrinello, Michele
In:
The Journal of Chemical Physics
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159
, 1
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13
;
2023
- Article (Journal) / Electronic Resource
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Title:A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar
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Additional title:Bonati et al.
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Contributors:Bonati, Luigi ( author ) / Trizio, Enrico ( author ) / Rizzi, Andrea ( author ) / Parrinello, Michele ( author )
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Published in:The Journal of Chemical Physics ; 159, 1 ; 13
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2023-07-07
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Size:13 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 159, Issue 1
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Modified Fermi’s golden rule rate expressionsJang, Seogjoo J. / Rhee, Young Min et al. | 2023
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Consistent third-order one-particle transition and excited-state properties within the algebraic-diagrammatic construction scheme for the polarization propagatorMaier, Rouven / Bauer, Marco / Dreuw, Andreas et al. | 2023
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Temperature-dependence of the chirality-induced spin selectivity effect—Experiments and theoryAlwan, Seif / Sarkar, Subhajit / Sharoni, Amos / Dubi, Yonatan et al. | 2023
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Helical dichroism in enantiomeric solutionsJain, Ashish / Bégin, Jean-Luc / Bhardwaj, Ravi et al. | 2023
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Square-package arrays for efficient trapping of terahertz wavesZhu, Xiaoqing / Wang, Bo et al. | 2023
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Mass spectroscopy study of the intermediate magic-size cluster species during cooperative cation exchangeYao, Yuan / Lynch, Reilly / Robinson, Richard D. et al. | 2023
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Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrantsLin, Tsai-Wei / Mei, Baicheng / Schweizer, Kenneth S. / Sing, Charles E. et al. | 2023
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Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materialsKrondorfer, Johannes K. / Binder, Christian W. / Hauser, Andreas W. et al. | 2023
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Low-energy argon ion bombardment-induced decomposition of physisorbed hydrofluorocarbons on silicon nitride surfaces: A computational mechanistic studyCheng, Erik S. / Hwang, Gyeong S. et al. | 2023
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Combining machine learning and molecular simulations to predict the stability of amorphous drugsBarnard, Trent / Sosso, Gabriele C. et al. | 2023
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Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogenMoldabekov, Zhandos A. / Vorberger, Jan / Lokamani, Mani / Dornheim, Tobias et al. | 2023
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MATILDA.FT: A mesoscale simulation package for inhomogeneous soft matterJedlinska, Zuzanna M. / Tabedzki, Christian / Gillespie, Colin / Hess, Nathaniel / Yang, Anita / Riggleman, Robert A. et al. | 2023
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A generalized grand-reaction method for modeling the exchange of weak (polyprotic) acids between a solution and a weak polyelectrolyte phaseBeyer, David / Holm, Christian et al. | 2023
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Dynamic nuclear polarization by two-pulse phase modulationRedrouthu, Venkata SubbaRao / Vinod-Kumar, Sanjay / Mathies, Guinevere et al. | 2023
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Mode-coupling theory for mixtures of athermal self-propelled particlesDebets, Vincent E. / Janssen, Liesbeth M. C. et al. | 2023
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Active dynamics of linear chains and rings in porous mediaTheeyancheri, Ligesh / Chaki, Subhasish / Bhattacharjee, Tapomoy / Chakrabarti, Rajarshi et al. | 2023
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Optimized reaction coordinates for analysis of enhanced samplingWidmer, Julian / Langini, Cassiano / Vitalis, Andreas / Caflisch, Amedeo et al. | 2023
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On the bandgap underestimation of delafossite transparent conductive oxides CuMO2 (M = Al, Ga and In): Role of pseudopotentialsShen, Jiale / Liu, Haitao / Li, Yuanchang et al. | 2023
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Unveiling the energy transfer mechanism between aqueous colloidal NIR-II quantum dots and waterYang, Hongchao / Li, Renfu / Sun, Ziqiang / Zhang, Yejun / Zhan, Hongbing / Chen, Xueyuan / Wang, Qiangbin et al. | 2023
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Enhanced energy transfer efficiency upon confining rhodamine B into zeolitic imidazolate frameworksHu, Wenhui / Wang, Denan / Chiromo, Humphrey / Huang, Jier et al. | 2023
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Predicting the electronic density response of condensed-phase systems to electric field perturbationsLewis, Alan M. / Lazzaroni, Paolo / Rossi, Mariana et al. | 2023
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Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approachJung, Kenneth A. / Kelly, Joseph / Markland, Thomas E. et al. | 2023
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Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event predictionStrahan, John / Guo, Spencer C. / Lorpaiboon, Chatipat / Dinner, Aaron R. / Weare, Jonathan et al. | 2023
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Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittingsLawrence, Joseph E. / Dušek, Jindřich / Richardson, Jeremy O. et al. | 2023
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Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equationJ. L. Vaníček, Jiří et al. | 2023
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xTC: An efficient treatment of three-body interactions in transcorrelated methodsChristlmaier, Evelin Martine Corvid / Schraivogel, Thomas / López Ríos, Pablo / Alavi, Ali / Kats, Daniel et al. | 2023
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Unified non-equilibrium simulation methodology for flow through nanoporous carbon membraneMonet, Geoffrey / Bocquet, Marie-Laure / Bocquet, Lydéric et al. | 2023
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Ultralow lattice thermal conductivities and excellent thermoelectric properties of hypervalent triiodides XI3 (X = Rb, Cs) discovered by machine learning methodZeng, Shuming / Fang, Lei / Gu, Zonglin / Wang, Xinming / Zhao, Yinchang / Li, Geng / Tu, Yusong / Ni, Jun et al. | 2023
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An efficient and flexible approach for computing rovibrational polaritons from first principlesSzidarovszky, Tamás et al. | 2023
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Testing Lennard-Jones clusters for optimalityKiessling, Michael K.-H. et al. | 2023
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A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvarBonati, Luigi / Trizio, Enrico / Rizzi, Andrea / Parrinello, Michele et al. | 2023
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Shear-flow-induced negative tension of phospholipid bilayer: Molecular dynamics simulationShigematsu, Taiki / Koshiyama, Kenichiro et al. | 2023
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Development of a compact Ansatz via operator commutativity screening: Digital quantum simulation of molecular systemsMondal, Dibyendu / Halder, Dipanjali / Halder, Sonaldeep / Maitra, Rahul et al. | 2023
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SARS-COV-2 spike protein fragment eases amyloidogenesis of α-synucleinChesney, Andrew D. / Maiti, Buddhadev / Hansmann, Ulrich H. E. et al. | 2023
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Coherent two-dimensional THz magnetic resonance spectroscopies for molecular magnets: Analysis of Dzyaloshinskii–Moriya interactionZhang, Jiaji / Tanimura, Yoshitaka et al. | 2023
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Size-dependent miscibility controls the kinetics of anion exchange in cesium lead halide nanocrystalsZhang, Dongyan / Wu, Xinyi Sarah / Wang, Dong / Sadtler, Bryce et al. | 2023
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Inhibition mechanism of testis-expressed gene 14 (TEX14) in cytokinetic abscission: Well-tempered metadynamics simulation studiesCho, Yunju / Nam, Youhyun / Lee, Hyung Ho / Chang, Rakwoo et al. | 2023
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Universal magnetic proximity effect in ferromagnet–semiconductor quantum well hybrid structuresKalitukha, I. V. / Yalcin, E. / Ken, O. S. / Korenev, V. L. / Akimov, I. A. / Harkort, C. / Dimitriev, G. S. / Kudlacik, D. / Sapega, V. F. / Nedelea, V. et al. | 2023
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An infrared spectroscopic study on gaseous molecular clusters: (Acrylonitrile–methanethiol)+ and (acrylonitrile–dimethyl sulfide)+Xu, Yingbo / Zhang, Jiayang / Xie, Min / Hu, Yongjun et al. | 2023
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Electrostatic hindrance to diffusion in flexible crosslinked gels: A coarse-grained simulation studyPérez-Mas, Luis / Ramos-Tejada, María del Mar / Martín-Molina, Alberto / Maroto-Centeno, José-Alberto / Quesada-Pérez, Manuel et al. | 2023