Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches

Charge-modulated CO 2 capture of C 3 N nanosheet: Insights from DFT calculations

(2018) Xiaofang Li et al.   CHEMICAL ENGINEERING JOURNAL

Electric field controlled CO2capture and CO2/N2separation on MoS2monolayers

(2017) Qiao Sun et al.   Nanoscale

Charge- and Electric-Field-Controlled Switchable Carbon Dioxide Capture and Gas Separation on a C2 N Monolayer

(2017) Gang-qiang Qin et al.   Energy Technology

Conductive Boron-Doped Graphene as an Ideal Material for Electrocatalytically Switchable and High-Capacity Hydrogen Storage

(2016) Xin Tan et al.   ACS Applied Materials & Interfaces

Polarization-driven catalysis via ferroelectric oxide surfaces

(2016) Arvin Kakekhani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improving Ni Catalysts Using Electric Fields: A DFT and Experimental Study of the Methane Steam Reforming Reaction

(2016) Fanglin Che et al.   ACS Catalysis

Layered Graphene-Hexagonal BN Nanocomposites: Experimentally Feasible Approach to Charge-Induced Switchable CO2Capture

(2015) Xin Tan et al.   ChemSusChem

Charge Modulation in Graphitic Carbon Nitride as a Switchable Approach to High-Capacity Hydrogen Storage

(2015) Xin Tan et al.   ChemSusChem

CO2 Capture on h-BN Sheet with High Selectivity Controlled by External Electric Field

(2015) Hongyan Guo et al.   Journal of Physical Chemistry C

Conductive Graphitic Carbon Nitride as an Ideal Material for Electrocatalytically Switchable CO2 Capture

(2015) Xin Tan et al.   Scientific Reports

Density Functional Theory study of electric field effects on CO and OH adsorption and co-adsorption on gold surfaces

(2013) Andrey A. Koverga et al.   ELECTROCHIMICA ACTA

Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge

(2013) Jochen S. Hub et al.   Journal of Chemical Theory and Computation

Charge-Controlled Switchable CO2 Capture on Boron Nitride Nanomaterials

(2013) Qiao Sun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhanced hydrogen storage properties under external electric fields of N-doped graphene with Li decoration

(2013) Sangho Lee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces

(2013) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW LETTERS

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Opportunities and challenges for a sustainable energy future

(2012) Steven Chu et al.   NATURE

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Electric field enhanced hydrogen storage on polarizable materials substrates

(2010) J. Zhou et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA