Lithiation properties of sp2 carbon allotropes

The state of understanding of the lithium-ion-battery graphite solid electrolyte interphase (SEI) and its relationship to formation cycling

(2016) Seong Jin An et al.   CARBON

Recent developments in the ABINIT software package

(2016) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2016) Yasuharu Okamoto   Journal of Physical Chemistry C

Failure of Density Functional Dispersion Correction in Metallic Systems and Its Possible Solution Using a Modified Many-Body Dispersion Correction

(2016) Won June Kim et al.   Journal of Physical Chemistry Letters

The electronic and transport properties of two-dimensional conjugated polymer networks including disorder

(2016) Jean-Joseph Adjizian et al.   Nanoscale

Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals

(2016) Yuanyue Liu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Van der Waals density functional theory study for bulk solids with BCC, FCC, and diamond structures

(2015) Jinwoo Park et al.   CURRENT APPLIED PHYSICS

Achievements of DFT for the Investigation of Graphene-Related Nanostructures

(2014) Andrés R. Botello-Méndez et al.   ACCOUNTS OF CHEMICAL RESEARCH

Octafunctionalized Biphenylenes: Molecular Precursors for Isomeric Graphene Nanostructures

(2014) Florian Schlütter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enhanced lithiation in defective graphene

(2014) Dibakar Datta et al.   CARBON

Li intercalation in graphite: A van der Waals density-functional study

(2014) E. Hazrati et al.   PHYSICAL REVIEW B

Dirac Cones in two-dimensional conjugated polymer networks

(2014) Jean-Joseph Adjizian et al.   Nature Communications

Expanded graphite as superior anode for sodium-ion batteries

(2014) Yang Wen et al.   Nature Communications

Defect-induced plating of lithium metal within porous graphene networks

(2014) Rahul Mukherjee et al.   Nature Communications

pentahexoctite: A new two-dimensional allotrope of carbon

(2014) Babu Ram Sharma et al.   Scientific Reports

Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability

(2013) Hongyu Zhang et al.   JOURNAL OF APPLIED PHYSICS

Multilayer Graphynes for Lithium Ion Battery Anode

(2013) Ho Jun Hwang et al.   Journal of Physical Chemistry C

Feasibility of Lithium Storage on Graphene and Its Derivatives

(2013) Yuanyue Liu et al.   Journal of Physical Chemistry Letters

First-principles approaches to simulate lithiation in silicon electrodes

(2013) Qianfan Zhang et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Van der Waals heterostructures

(2013) A. K. Geim et al.   NATURE

Rationally synthesized two-dimensional polymers

(2013) John W. Colson et al.   Nature Chemistry

Theoretical prediction of a new two-dimensional carbon allotrope and NDR behaviour of its one-dimensional derivatives

(2013) Bikash Mandal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Li diffusion through doped and defected graphene

(2013) Deya Das et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two-dimensional carbon allotrope with strong electronic anisotropy

(2013) Cong Su et al.   PHYSICAL REVIEW B

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Graphenylene: a promising anode material for lithium-ion batteries with high mobility and storage

(2013) Yang-Xin Yu   Journal of Materials Chemistry A

Adsorption and Diffusion of Li on Pristine and Defective Graphene

(2012) Xiaofeng Fan et al.   ACS Applied Materials & Interfaces

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene

(2012) G. Brunetto et al.   Journal of Physical Chemistry C

First-Principles Study of Lithium Adsorption and Diffusion on Graphene with Point Defects

(2012) Liu-Jiang Zhou et al.   Journal of Physical Chemistry C

Diffusion Mechanism of Lithium Ion through Basal Plane of Layered Graphene

(2012) Fei Yao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2012) Eunseok Lee et al.   NANO LETTERS

The role of defects and doping in 2D graphene sheets and 1D nanoribbons

(2012) Humberto Terrones et al.   REPORTS ON PROGRESS IN PHYSICS

Assembly of Graphene Sheets into Hierarchical Structures for High-Performance Energy Storage

(2011) Shengyan Yin et al.   ACS Nano

Doped Graphene Sheets As Anode Materials with Superhigh Rate and Large Capacity for Lithium Ion Batteries

(2011) Zhong-Shuai Wu et al.   ACS Nano

Graphitized boron-doped carbon foams: Performance as anodes in lithium-ion batteries

(2011) Elena Rodríguez et al.   ELECTROCHIMICA ACTA

Effect of the damping function in dispersion corrected density functional theory

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

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Synthesis Of Nitrogen-Doped Graphene Films For Lithium Battery Application

(2010) Arava Leela Mohana Reddy et al.   ACS Nano

Structural Defects in Graphene

(2010) Florian Banhart et al.   ACS Nano

A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries

(2010) Pallavi Verma et al.   ELECTROCHIMICA ACTA

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

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

(2010) Elad Pollak et al.   NANO LETTERS

Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations

(2010) Kristin Persson et al.   PHYSICAL REVIEW B

First-principles study on the enhancement of lithium storage capacity in boron doped graphene

(2009) Xianlong Wang et al.   APPLIED PHYSICS LETTERS

Graphene nanosheets for enhanced lithium storage in lithium ion batteries

(2009) Guoxiu Wang et al.   CARBON

Li Storage Properties of Disordered Graphene Nanosheets

(2009) Dengyu Pan et al.   CHEMISTRY OF MATERIALS

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Direct Imaging of Lattice Atoms and Topological Defects in Graphene Membranes

(2008) Jannik C. Meyer et al.   NANO LETTERS