Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning

Modelling binary non-linear chromatography using discrete equilibrium data

(2020) Arvind Rajendran et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Balancing volumetric and gravimetric uptake in highly porous materials for clean energy

(2020) Zhijie Chen et al.   SCIENCE

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

(2020) Kevin Maik Jablonka et al.   CHEMICAL REVIEWS

High-throughput assessment of hypothetical zeolite materials for their synthesizeability and industrial deployability

(2019) Jose Luis Salcedo Perez et al.   Zeitschrift fur Kristallographie-Crystalline Materials

Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers

(2019) Dai Tang et al.   Journal of Physical Chemistry C

Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks

(2019) Alauddin Ahmed et al.   Nature Communications

A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

(2019) I. M. Zeron et al.   JOURNAL OF CHEMICAL PHYSICS

ACS Virtual Issue on Multicomponent Systems: Absorption, Adsorption, and Diffusion

(2018) J. Ilja Siepmann et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Attainable Volumetric Targets for Adsorption-Based Hydrogen Storage in Porous Crystals: Molecular Simulation and Machine Learning

(2018) Grace Anderson et al.   Journal of Physical Chemistry C

Establishing upper bounds on CO2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks

(2017) Jongwoo Park et al.   Journal of Materials Chemistry A

Identification of High-CO2-Capacity Cationic Zeolites by Accurate Computational Screening

(2016) Hanjun Fang et al.   CHEMISTRY OF MATERIALS

High-Throughput Screening of Metal–Organic Frameworks for Hydrogen Storage at Cryogenic Temperature

(2016) N. Scott Bobbitt et al.   Journal of Physical Chemistry C

Seven chemical separations to change the world

(2016) David S. Sholl et al.   NATURE

Pore size tuning of poly(styrene-co-vinylbenzyl chloride-co-divinylbenzene) hypercrosslinked polymers: Insights from molecular simulations

(2016) Grit Kupgan et al.   POLYMER

A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal–organic frameworks

(2015) Hongda Zhang et al.   Energy & Environmental Science

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling

(2015) Peng Bai et al.   Nature Communications

Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects

(2014) Mohammad Wahiduzzaman et al.   JOURNAL OF CHEMICAL PHYSICS

A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704

(2013) Peng Bai et al.   FLUID PHASE EQUILIBRIA

TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites

(2013) Peng Bai et al.   Journal of Physical Chemistry C

Hybrid electric vehicles and their challenges: A review

(2013) M.A. Hannan et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Finding MOFs for Highly Selective CO2/N2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges

(2012) Emmanuel Haldoupis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal–organic frameworks

(2010) Youn-Sang Bae et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Insights into the modeling of adsorption isotherm systems

(2009) K.Y. Foo et al.   CHEMICAL ENGINEERING JOURNAL

Hydrogen storage in metal–organic frameworks

(2009) Leslie J. Murray et al.   CHEMICAL SOCIETY REVIEWS

Water management studies in PEM fuel cells, Part I: Fuel cell design and in situ water distributions

(2009) Jon P. Owejan et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Fundamental Equations of State for Parahydrogen, Normal Hydrogen, and Orthohydrogen

(2009) J. W. Leachman et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

Hydrogen-fuelled vehicles

(2009) Louis Schlapbach   NATURE

Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions

(2008) T. J. H. Vlugt et al.   Journal of Chemical Theory and Computation