Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning
暂无分享,去创建一个
M. Hartmann | D. Sholl | R. Snurr | M. Thommes | Stephan Glante | Yangzesheng Sun | J. I. Siepmann | Robert F. DeJaco | C. Colina | D. Tang | Zhao Li | J. Siepmann
[1] Diego A. Gómez-Gualdrón,et al. Balancing volumetric and gravimetric uptake in highly porous materials for clean energy , 2020, Science.
[2] A. Seidel-Morgenstern,et al. Modelling binary non-linear chromatography using discrete equilibrium data , 2020, Adsorption.
[3] Berend Smit,et al. Big-Data Science in Porous Materials: Materials Genomics and Machine Learning , 2020, Chemical reviews.
[4] C. Vega,et al. A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl-, and SO4 2- in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions. , 2019, The Journal of chemical physics.
[5] D. Sholl,et al. Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers , 2019, The Journal of Physical Chemistry C.
[6] Alauddin Ahmed,et al. Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks , 2019, Nature Communications.
[7] Nils E. R. Zimmermann,et al. High-throughput assessment of hypothetical zeolite materials for their synthesizeability and industrial deployability , 2019, Zeitschrift für Kristallographie - Crystalline Materials.
[8] Randall Q. Snurr,et al. Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks , 2019, Molecular Systems Design & Engineering.
[9] Diego A. Gómez-Gualdrón,et al. Attainable Volumetric Targets for Adsorption-Based Hydrogen Storage in Porous Crystals: Molecular Simulation and Machine Learning , 2018, The Journal of Physical Chemistry C.
[10] D. Allen,et al. ACS Virtual Issue on Multicomponent Systems: Absorption, Adsorption, and Diffusion , 2018, Journal of Chemical & Engineering Data.
[11] Razvan Pascanu,et al. Meta-Learning with Latent Embedding Optimization , 2018, ICLR.
[12] Diego A. Gómez-Gualdrón,et al. Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications , 2017 .
[13] Yongchul G. Chung,et al. Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation , 2017 .
[14] Ryan P. Lively,et al. Establishing upper bounds on CO2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks , 2017 .
[15] Jiayi Chen,et al. High-Throughput Screening of Metal-Organic Frameworks for Hydrogen Storage at Cryogenic Temperature , 2016 .
[16] G. Kupgan,et al. Pore size tuning of poly(styrene-co-vinylbenzyl chloride-co-divinylbenzene) hypercrosslinked polymers: Insights from molecular simulations , 2016 .
[17] D. Sholl,et al. Identification of High-CO2-Capacity Cationic Zeolites by Accurate Computational Screening , 2016 .
[18] Ryan P. Lively,et al. Seven chemical separations to change the world , 2016, Nature.
[19] R. Snurr,et al. RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials , 2016 .
[20] Sepp Hochreiter,et al. Fast and Accurate Deep Network Learning by Exponential Linear Units (ELUs) , 2015, ICLR.
[21] Hongda Zhang,et al. A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal–organic frameworks , 2015 .
[22] Peng Bai,et al. Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling , 2015, Nature Communications.
[23] Jimmy Ba,et al. Adam: A Method for Stochastic Optimization , 2014, ICLR.
[24] M. Wahiduzzaman,et al. Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects. , 2014, The Journal of chemical physics.
[25] R. Snurr,et al. A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704 , 2014 .
[26] P. Bai,et al. TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites , 2013 .
[27] Sankar Nair,et al. Finding MOFs for highly selective CO2/N2 adsorption using materials screening based on efficient assignment of atomic point charges. , 2012, Journal of the American Chemical Society.
[28] C. Wilmer,et al. Large-scale screening of hypothetical metal-organic frameworks. , 2012, Nature chemistry.
[29] Randall Q. Snurr,et al. Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal-organic frameworks , 2010 .
[30] S. G. Penoncello,et al. Fundamental Equations of State for Parahydrogen, Normal Hydrogen, and Orthohydrogen , 2009 .
[31] Louis Schlapbach,et al. Technology: Hydrogen-fuelled vehicles , 2009, Nature.
[32] Thomas A. Trabold,et al. Water management studies in PEM fuel cells, Part I: Fuel cell design and in situ water distributions , 2009 .
[33] J. Long,et al. Hydrogen storage in metal-organic frameworks. , 2009, Chemical Society reviews.
[34] T. Vlugt,et al. Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions. , 2008, Journal of chemical theory and computation.
[35] Ulrich Eberle,et al. Hydrogen storage: the remaining scientific and technological challenges. , 2007, Physical Chemistry, Chemical Physics - PCCP.
[36] S. Bhatia,et al. Thermodynamics of hydrogen adsorption in slit-like carbon nanopores at 77 K. Classical versus path-integral Monte Carlo simulations. , 2007, Langmuir : the ACS journal of surfaces and colloids.
[37] Jean M. J. Fréchet,et al. High surface area nanoporous polymers for reversible hydrogen storage , 2006 .
[38] A. Cooper,et al. Hydrogen adsorption in microporous hypercrosslinked polymers. , 2006, Chemical communications.
[39] S. Bhatia,et al. Optimum conditions for adsorptive storage. , 2006, Langmuir : the ACS journal of surfaces and colloids.
[40] Ricardo Vilalta,et al. A Perspective View and Survey of Meta-Learning , 2002, Artificial Intelligence Review.
[41] J. Ilja Siepmann,et al. Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes , 2000 .
[42] Kenneth A. Smith,et al. Hydrogen adsorption and cohesive energy of single-walled carbon nanotubes , 1999 .
[43] J. Ilja Siepmann,et al. Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes , 1998 .
[44] S. Ernst,et al. Zeolites as media for hydrogen storage , 1995 .
[45] W. Goddard,et al. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations , 1992 .
[46] Athanassios Z. Panagiotopoulos,et al. Phase equilibria by simulation in the Gibbs ensemble , 1988 .
[47] A. Huitson,et al. A general treatment and classification of the solute adsorption isotherm. I. Theoretical , 1974 .
[48] R. Sips,et al. On the Structure of a Catalyst Surface , 1948 .
[49] E. Teller,et al. On a Theory of the van der Waals Adsorption of Gases , 1940 .
[50] I. Langmuir. THE ADSORPTION OF GASES ON PLANE SURFACES OF GLASS, MICA AND PLATINUM. , 1918 .
[51] Azah Mohamed,et al. Hybrid electric vehicles and their challenges: A review , 2014 .
[52] K. Y. Foo,et al. Insights into the modeling of adsorption isotherm systems , 2010 .
[53] J. W. Leachmana. Fundamental Equations of State for Parahydrogen , Normal Hydrogen , and Orthohydrogen , 2009 .
[54] W. Wagner,et al. Sublimation pressure and sublimation enthalpy of H2O ice Ih between 0 and 273.16 K , 2007 .