Communication: First-principles evaluation of alkali ion adsorption and ion exchange in pure silica LTA zeolite

Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic modeling of zeolite Ti-LTA

(2017) Carlos E. Hernandez-Tamargo et al.   JOURNAL OF CHEMICAL PHYSICS

LTA zeolite monoliths with hierarchical trimodal porosity as highly efficient microreactors for strontium capture in continuous flow

(2016) Bilel Said et al.   MICROPOROUS AND MESOPOROUS MATERIALS

pH and Alkali Cation Effects on the Pt Cyclic Voltammogram Explained Using Density Functional Theory

(2015) Ian T. McCrum et al.   Journal of Physical Chemistry C

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Zeolites and related sorbents with narrow pores for CO2 separation from flue gas

(2014) Ocean Cheung et al.   RSC Advances

Silver–Sodium Ion Exchange Dynamics in LTA Zeolite Membranes

(2013) Ramin Ekhteiari Salmas et al.   Journal of Physical Chemistry C

First-Principles Calculation Study of Mechanism of Cation Adsorption Selectivity of Zeolites: A Guideline for Effective Removal of Radioactive Cesium

(2013) Hiroki Nakamura et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

(2013) Matthew Fishman et al.   PHYSICAL REVIEW B

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

(2012) Kristin A. Persson et al.   PHYSICAL REVIEW B

Desalination of aqueous solutions by LTA and MFI zeolite membranes using pervaporation method

(2011) A. Malekpour et al.   BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS