Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function

Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals

(2018) Igor A. Pašti et al.   APPLIED SURFACE SCIENCE

Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements

(2018) Igor A. Pašti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge transfer dynamical processes at graphene-transition metal oxides/electrolyte interface for energy storage: Insights from in-situ Raman spectroelectrochemistry

(2018) S. Gupta et al.   AIP Advances

Graphene-based “hybrid” aerogels with carbon nanotubes: Mesoporous network–functionality promoted defect density and electrochemical activity correlations

(2018) Sanju Gupta et al.   JOURNAL OF APPLIED PHYSICS

Non-nuclear attractors in small charged lithium clusters, Limq (m = 2–5, q = ±1), with QTAIM and the Ehrenfest force partitioning

(2018) Alireza Azizi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational predictions of electronic properties of graphene with defects, adsorbed transition metal-oxides and water using density functional theory

(2018) Sanju Gupta et al.   APPLIED SURFACE SCIENCE

Li atom adsorption on graphene with various defects for large-capacity Li ion batteries: First-principles calculations

(2017) Kento Shiota et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Density Functional Theory Calculations of Lithium Adsorption and Insertion to Defect-Free and Defective Graphene

(2016) Yasuharu Okamoto   Journal of Physical Chemistry C

Adsorption of Carbon Monoxide on Platinum–Ruthenium, Platinum–Osmium, Platinum–Ruthenium–Osmium, and Platinum–Ruthenium–Osmium–Iridium Alloys

(2016) Nicholas Dimakis et al.   Journal of Physical Chemistry C

Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations

(2016) Shaobin Yang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Symmetry-based IR group modes as dynamic probes of Nafion ion exchange site structure

(2015) Jonathan Doan et al.   POLYMER

Bond metallicity measures

(2015) Paul W. Ayers et al.   Computational and Theoretical Chemistry

Density Functional Theory Modeling of Multilayer “Epitaxial” Graphene Oxide

(2014) Si Zhou et al.   ACCOUNTS OF CHEMICAL RESEARCH

First-Principles Analysis of Defect-Mediated Li Adsorption on Graphene

(2014) Handan Yildirim et al.   ACS Applied Materials & Interfaces

Defective Graphene as a High-Capacity Anode Material for Na- and Ca-Ion Batteries

(2014) Dibakar Datta et al.   ACS Applied Materials & Interfaces

Enhanced lithiation in defective graphene

(2014) Dibakar Datta et al.   CARBON

First-Principles Studies of Li Nucleation on Graphene

(2014) Mingjie Liu et al.   Journal of Physical Chemistry Letters

Low-temperature phase of BaTiO3: Piezoelectric, dielectric, elastic, and photoelastic properties fromab initiosimulations

(2014) A. Mahmoud et al.   PHYSICAL REVIEW B

Tailoring Li adsorption on graphene

(2014) Jian Zhou et al.   PHYSICAL REVIEW B

First-principles study of alkali metal-graphite intercalation compounds

(2013) Kunihiro Nobuhara et al.   JOURNAL OF POWER SOURCES

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Characterization of unprocessed historic platinum photographic papers by Raman, FTIR and XRF

(2013) Silvia A. Centeno et al.   MICROCHEMICAL JOURNAL

Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium-ion batteries?

(2013) Yang-Xin Yu   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Sodium-Ion Batteries

(2012) Michael D. Slater et al.   ADVANCED FUNCTIONAL MATERIALS

Na-ion batteries, recent advances and present challenges to become low cost energy storage systems

(2012) Verónica Palomares et al.   Energy & Environmental Science

Graphene/Li-ion battery

(2012) Narjes Kheirabadi et al.   JOURNAL OF APPLIED PHYSICS

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mechanical properties of graphene papers

(2012) Yilun Liu et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

Thermal properties of graphene: Fundamentals and applications

(2012) Eric Pop et al.   MRS BULLETIN

Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles

(2012) Eunseok Lee et al.   NANO LETTERS

Designing band gap of graphene by B and N dopant atoms

(2012) Pooja Rani et al.   RSC Advances

The Role of Oxygen during Thermal Reduction of Graphene Oxide Studied by Infrared Absorption Spectroscopy

(2011) Muge Acik et al.   Journal of Physical Chemistry C

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

Basis Set and Method Dependence in Atoms in Molecules Calculations

(2010) Mirosław Jabłoński et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Interaction of Li+with Single-Layer and Few-Layer Graphene

(2010) Elad Pollak et al.   NANO LETTERS

Atomic Structure of Reduced Graphene Oxide

(2010) Cristina Gómez-Navarro et al.   NANO LETTERS

Adsorption of monovalent metal atoms on graphene: a theoretical approach

(2010) Paulo V C Medeiros et al.   NANOTECHNOLOGY

Light non-metallic atom (B, N, O and F)-doped graphene: a first-principles study

(2010) M Wu et al.   NANOTECHNOLOGY

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Migration of adatom adsorption on graphene using DFT calculation

(2010) K. Nakada et al.   SOLID STATE COMMUNICATIONS

Bond metallicity of materials from real space charge density distributions

(2009) S. Jenkins et al.   CHEMICAL PHYSICS LETTERS

Direct in situ measurements of Li transport in Li-ion battery negative electrodes

(2009) Stephen J. Harris et al.   CHEMICAL PHYSICS LETTERS

The electronic properties of graphene

(2009) A. H. Castro Neto et al.   REVIEWS OF MODERN PHYSICS

Nanomaterials for Rechargeable Lithium Batteries

(2008) Peter G. Bruce et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Useful applications of the electron localization function in high-pressure crystal chemistry

(2008) Julia Contreras-García et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Large Reversible Li Storage of Graphene Nanosheet Families for Use in Rechargeable Lithium Ion Batteries

(2008) EunJoo Yoo et al.   NANO LETTERS

First-principles study of metal adatom adsorption on graphene

(2008) Kevin T. Chan et al.   PHYSICAL REVIEW B