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Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Spray-Drying Synthesis of Pure Na2CoPO4F as Cathode Material for Sodium Ion Batteries
Huan Zou et al.
ECS Electrochemistry Letters (2015)
Designing high-voltage carbonyl-containing polycyclic aromatic hydrocarbon cathode materials for Li-ion batteries guided by Clar's theory
Dihua Wu et al.
JOURNAL OF MATERIALS CHEMISTRY A (2015)
Pristine and defect-containing phosphorene as promising anode materials for rechargeable Li batteries
Gen-Cai Guo et al.
JOURNAL OF MATERIALS CHEMISTRY A (2015)
Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches
R. Hausbrand et al.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS (2015)
New Insight into Structural Evolution in Layered NaCrO2 during Electrochemical Sodium Extraction
Kei Kubota et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Eldfellite, NaFe(SO4)2: an intercalation cathode host for low-cost Na-ion batteries
Preetam Singh et al.
ENERGY & ENVIRONMENTAL SCIENCE (2015)
Chemical and Structural Indicators for Large Redox Potentials in Fe-Based Positive Electrode Materials
Brent C. Melot et al.
ACS APPLIED MATERIALS & INTERFACES (2014)
Ti3C2 MXene as a High Capacity Electrode Material for Metal (Li, Na, K, Ca) Ion Batteries
Dequan Er et al.
ACS APPLIED MATERIALS & INTERFACES (2014)
Atomic-Scale Clarification of Structural Transition of MoS2 upon Sodium Intercalation
Xuefeng Wang et al.
ACS NANO (2014)
An Isolated Nitridyl Radical-Bridged {Rh(N•)Rh} Complex
Yann Gloaguen et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Quest for Nonaqueous Multivalent Secondary Batteries: Magnesium and Beyond
John Muldoon et al.
CHEMICAL REVIEWS (2014)
Ultimate Limits to Intercalation Reactions for Lithium Batteries
M. Stanley Whittingham
CHEMICAL REVIEWS (2014)
Research Development on Sodium-Ion Batteries
Naoaki Yabuuchi et al.
CHEMICAL REVIEWS (2014)
Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties
M. Saiful Islam et al.
CHEMICAL SOCIETY REVIEWS (2014)
Synthesis and Stoichiometry of Different Layered Sodium Cobalt Oxides
Yuechuan Lei et al.
CHEMISTRY OF MATERIALS (2014)
Role of van der Waals Forces in Thermodynamics and Kinetics of Layered Transition Metal Oxide Electrodes: Alkali and Alkaline-Earth Ion Insertion into V2O5
Javier Carrasco
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Structures and Phase Transition of a MoS2 Monolayer
M. Kan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Direct visualization of the Jahn-Teller effect coupled to Na ordering in Na5/8MnO2
Xin Li et al.
NATURE MATERIALS (2014)
Uncovering the roles of oxygen vacancies in cation migration in lithium excess layered oxides
Danna Qian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Assessing Carbon-Based Anodes for Lithium-Ion Batteries: A Universal Description of Charge-Transfer Binding
Yuanyue Liu et al.
PHYSICAL REVIEW LETTERS (2014)
Understanding the Rate Capability of High-Energy-Density Li-Rich Layered Li 1.2 Ni 0.15 Co 0.1 Mn 0.55 O 2 Cathode Materials
Xiqian Yu et al.
ADVANCED ENERGY MATERIALS (2014)
The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes
Alexander Urban et al.
ADVANCED ENERGY MATERIALS (2014)
Understanding Li Diffusion in Li-Intercalation Compounds
Anton Van der Ven et al.
ACCOUNTS OF CHEMICAL RESEARCH (2013)
Design and Preparation of Materials for Advanced Electrochemical Storage
Brent C. Melot et al.
ACCOUNTS OF CHEMICAL RESEARCH (2013)
Crystal-Chemical Guide for Understanding Redox Energy Variations of M2+/3+ Couples in Polyanion Cathodes for Lithium-Ion Batteries
Arturo Gutierrez et al.
CHEMISTRY OF MATERIALS (2013)
Na-ion mobility in layered Na2FePO4F and olivine Na [Fe,Mn]PO4
R. Tripathi et al.
ENERGY & ENVIRONMENTAL SCIENCE (2013)
First-Principles Study of Alkali and Alkaline Earth Ion Intercalation in Iron Hexacyanoferrate: The Important Role of Ionic Radius
Chen Ling et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Nanocomposite C/Li2MnSiO4 cathode material for lithium ion batteries
M. Swietoslawski et al.
JOURNAL OF POWER SOURCES (2013)
Review of LiFePO4 Phase Transition Mechanisms and New Observations from X-ray Absorption Spectroscopy
Corey T. Love et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2013)
Reversible Oxygen Participation to the Redox Processes Revealed for Li1.20Mn0.54Co0.13Ni0.13O2
Hideyuki Koga et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2013)
The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets
Manish Chhowalla et al.
NATURE CHEMISTRY (2013)
Reversible anionic redox chemistry in high-capacity layered-oxide electrodes
M. Sathiya et al.
NATURE MATERIALS (2013)
beta-MnO2 as a cathode material for lithium ion batteries from first principles calculations
Da Wang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Origin of Novel Diffusions of Cu and Ag in Semiconductors: The Case of CdTe
Jie Ma et al.
PHYSICAL REVIEW LETTERS (2013)
Computationally Assisted Identification of Functional Inorganic Materials
Matthew S. Dyer et al.
SCIENCE (2013)
Physics towards next generation Li secondary batteries materials: A short review from computational materials design perspective
Ouyang CY et al.
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY (2013)
Fused Heteroaromatic Organic Compounds for High-Power Electrodes of Rechargeable Lithium Batteries
Yanliang Liang et al.
ADVANCED ENERGY MATERIALS (2013)
Challenges Facing Lithium Batteries and Electrical Double-Layer Capacitors
Nam-Soon Choi et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
Stable Two-Coordinate, Open-Shell (d1-d9) Transition Metal Complexes
Philip P. Power
CHEMICAL REVIEWS (2012)
Lithium-Rich Rock-Salt-Type Vanadate as Energy Storage Cathode: Li2-xVO3
Valerie Pralong et al.
CHEMISTRY OF MATERIALS (2012)
Influence of ligand field stabilization energy on the elastic properties of multiferroic MOFs with the perovskite architecture
Jin-Chong Tan et al.
DALTON TRANSACTIONS (2012)
Rechargeable batteries: challenges old and new
John B. Goodenough
JOURNAL OF SOLID STATE ELECTROCHEMISTRY (2012)
Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase
Siqi Shi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Polymer-Bound Pyrene-4,5,9,10-tetraone for Fast-Charge and -Discharge Lithium-Ion Batteries with High Capacity
Toshiki Nokami et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
P2-type Nax[Fe1/2Mn1/2]O2 made from earth-abundant elements for rechargeable Na batteries
Naoaki Yabuuchi et al.
NATURE MATERIALS (2012)
Structural relaxation and crystal field stabilization in Cr3+-containing oxides and silicates
Vadim S. Urusov et al.
PHYSICS AND CHEMISTRY OF MINERALS (2012)
Theoretical Investigation of Migration Pathways for Li Diffusion in h-LiTiS2
Mazharul M. Islam et al.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2012)
Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries
Sung-Wook Kim et al.
ADVANCED ENERGY MATERIALS (2012)
L-Cysteine-Assisted Synthesis of Layered MoS2/Graphene Composites with Excellent Electrochemical Performances for Lithium Ion Batteries
Kun Chang et al.
ACS NANO (2011)
Citric Acid- and Ammonium-Mediated Morphological Transformations of Olivine LiFePO4 Particles
Zhouguang Lu et al.
CHEMISTRY OF MATERIALS (2011)
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations
Geoffroy Hautier et al.
CHEMISTRY OF MATERIALS (2011)
Electrochemical Na-Deintercalation from NaVO2
C. Didier et al.
ELECTROCHEMICAL AND SOLID STATE LETTERS (2011)
Identifying surface structural changes in layered Li-excess nickel manganese oxides in high voltage lithium ion batteries: A joint experimental and theoretical study
Bo Xu et al.
ENERGY & ENVIRONMENTAL SCIENCE (2011)
Recent advances in the research of polyanion-type cathode materials for Li-ion batteries
Zhengliang Gong et al.
ENERGY & ENVIRONMENTAL SCIENCE (2011)
Challenges in the development of advanced Li-ion batteries: a review
Vinodkumar Etacheri et al.
ENERGY & ENVIRONMENTAL SCIENCE (2011)
High-capacity lithium insertion materials of lithium nickel manganese oxides for advanced lithium-ion batteries: toward rechargeable capacity more than 300 mA h g(-1)
Tsutomu Ohzuku et al.
JOURNAL OF MATERIALS CHEMISTRY (2011)
Silicate cathodes for lithium batteries: alternatives to phosphates?
M. Saiful Islam et al.
JOURNAL OF MATERIALS CHEMISTRY (2011)
Direct observation of the partial formation of a framework structure for Li-rich layered cathode material Li[Ni0.17Li0.2Co0.07Mn0.56]O2 upon the first charge and discharge
Atsushi Ito et al.
JOURNAL OF POWER SOURCES (2011)
Dependence of Li2FeSiO4 Electrochemistry on Structure
Chutchamon Sirisopanaporn et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Detailed Studies of a High-Capacity Electrode Material for Rechargeable Batteries, Li2MnO3-LiCo1/3Ni1/3Mn1/3O2
Naoaki Yabuuchi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Synthesis and Electrochemical Properties of Monoclinic LiMnBO3 as a Li Intercalation Material
Jae Chul Kim et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2011)
Electrochemical Properties of Monoclinic NaMnO2
Xiaohua Ma et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2011)
Electrochemical investigation of the P2-NaxCoO2 phase diagram
R. Berthelot et al.
NATURE MATERIALS (2011)
Kinetics of non-equilibrium lithium incorporation in LiFePO4
Rahul Malik et al.
NATURE MATERIALS (2011)
First principles study of structural, vibrational and electronic properties of graphene-like MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers
Yi Ding et al.
PHYSICA B-CONDENSED MATTER (2011)
Lithium Iron Borates as High-Capacity Battery Electrodes
Atsuo Yamada et al.
ADVANCED MATERIALS (2010)
Challenges for Rechargeable Li Batteries
John B. Goodenough et al.
CHEMISTRY OF MATERIALS (2010)
The Trigonal Prism in Coordination Chemistry
Eduard Cremades et al.
CHEMISTRY-A EUROPEAN JOURNAL (2010)
Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations
Shyue Ping Ong et al.
ELECTROCHEMISTRY COMMUNICATIONS (2010)
Understanding the Shifts in the Redox Potentials of Olivine LiM1-yMyPO4 (M = Fe, Mn, Co, and Mg) Solid Solution Cathodes
T. Muraliganth et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
The Spin-Polarized Electronic Structure of LiFePO4 and FepO4 Evidenced by in-Lab XPS
L. Castro et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Origin of valence and core excitations in LiFePO4 and FePO4
M. K. Kinyanjui et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Factors affecting Li mobility in spinel LiMn2O4-A first-principles study by GGA and GGA plus U methods
Bo Xu et al.
JOURNAL OF POWER SOURCES (2010)
A review of conduction phenomena in Li-ion batteries
Myounggu Park et al.
JOURNAL OF POWER SOURCES (2010)
High Rate Micron-Sized Ordered LiNi0.5Mn1.5O4
Xiaohua Ma et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2010)
High Voltage Performances of Li2NiPO4F Cathode with Dinitrile-Based Electrolytes
Masatoshi Nagahama et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2010)
LiMnPO4 Nanoplate Grown via Solid-State Reaction in Molten Hydrocarbon for Li-Ion Battery Cathode
Daiwon Choi et al.
NANO LETTERS (2010)
Particle Size Dependence of the Ionic Diffusivity
Rahul Malik et al.
NANO LETTERS (2010)
A 3.6 V lithium-based fluorosulphate insertion positive electrode for lithium-ion batteries
N. Recham et al.
NATURE MATERIALS (2010)
Phase stability and nondilute Li diffusion in spinel Li1+xTi2O4
Jishnu Bhattacharya et al.
PHYSICAL REVIEW B (2010)
First-principles study of hydrogen diffusion in alpha Ti
X. L. Han et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2009)
First-principles studies on surface electronic structure and stability of LiFePO4
Xiaofang Ouyang et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2009)
Electrochemical Activities in Li2MnO3
Denis Y. W. Yu et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2009)
First principles study of Li diffusion in I-Li2NiO2 structure
Kisuk Kang et al.
PHYSICAL REVIEW B (2009)
Electronic and magnetic properties of 3d transition-metal atom adsorbed graphene and graphene nanoribbons
H. Sevincli et al.
PHYSICAL REVIEW B (2008)
First-principles study of metal adatom adsorption on graphene
Kevin T. Chan et al.
PHYSICAL REVIEW B (2008)
The lithium intercalation compound Li2CoSiO4 and its behaviour as a positive electrode for lithium batteries
Christopher Lyness et al.
CHEMICAL COMMUNICATIONS (2007)
Synthesis and electrochemistry of Li3MnO4:: Mn in the +5 oxidation state
Juliette A. Saint et al.
JOURNAL OF POWER SOURCES (2007)
A multifunctional 3.5 V iron-based phosphate cathode for rechargeable batteries
B. L. Ellis et al.
NATURE MATERIALS (2007)
Effect of Mg-doping on the structural and electronic properties of LiCoO2:: A first-principles investigation
Siqi Shi et al.
JOURNAL OF POWER SOURCES (2007)
First-principles study on electronic structure of LiFePO4
Jun Jiang et al.
SOLID STATE COMMUNICATIONS (2007)
Anisotropy of electronic and ionic transport in LiFePO4 single crystals
Ruhul Amin et al.
ELECTROCHEMICAL AND SOLID STATE LETTERS (2007)
Estimation of electronegativity values of elements in different valence states
Keyan Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Factors that affect Li mobility in layered lithium transition metal oxides
Kisuk Kang et al.
PHYSICAL REVIEW B (2006)
Ab initio study of the migration of small polarons in olivine LixFePO4 and their association with lithium ions and vacancies
T Maxisch et al.
PHYSICAL REVIEW B (2006)
Electrodes with high power and high capacity for rechargeable lithium batteries
KS Kang et al.
SCIENCE (2006)
Calculations of oxidation potentials of redox shuttle additives for Li-ion cells
RL Wang et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2006)
Atomic-scale investigation of defects, dopants, and lithium transport in the LiFePO4 olivine-type battery material
MS Islam et al.
CHEMISTRY OF MATERIALS (2005)
Fluoride phosphate Li2COPO4F as a high-voltage cathode in Li-ion batteries
S Okada et al.
JOURNAL OF POWER SOURCES (2005)
Improving the rate performance of LiFePO4 by Fe-site doping
DY Wang et al.
ELECTROCHIMICA ACTA (2005)
First-principles investigation of the structural, magnetic, and electronic properties of olivine LiFePO4 -: art. no. 144404
SQ Shi et al.
PHYSICAL REVIEW B (2005)
LiNiPO4-LiCoPO4 solid solutions as cathodes
J Wolfenstine et al.
JOURNAL OF POWER SOURCES (2004)
Li conductivity in LixMPO4 (M = Mn, Fe, Co, Ni) olivine materials
D Morgan et al.
ELECTROCHEMICAL AND SOLID STATE LETTERS (2004)
The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M = Fe, Mn, Co, Ni
F Zhou et al.
ELECTROCHEMISTRY COMMUNICATIONS (2004)
One-dimensional magnetism in anhydrous iron and cobalt ternary oxalates with rare trigonal-prismatic metal coordination environment
MB Hursthouse et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)
Lithium batteries and cathode materials
MS Whittingham
CHEMICAL REVIEWS (2004)
Role of electronic structure in the susceptibility of metastable transition-metal oxide structures to transformation
J Reed et al.
CHEMICAL REVIEWS (2004)
Dependence of crystal field splitting of 5d levels on hosts in the halide crystals
JS Shi et al.
CHEMICAL PHYSICS LETTERS (2003)
Lithium/nickel mixing in the transition metal layers of lithium nickelate:: high-pressure synthesis of layered Li[LixNi1-x]O2 oxides as cathode materials for lithium-ion batteries
R Stoyanova et al.
SOLID STATE IONICS (2003)
Preparation of particulate Li4Ti5O12 having excellent characteristics as an electrode active material for power storage cells
K Nakahara et al.
JOURNAL OF POWER SOURCES (2003)
The effect of cation doping on spinel LiMn2O4:: a first-principles investigation
SQ Shi et al.
SOLID STATE COMMUNICATIONS (2003)
First-principles studies of cation-doped spinel LiMn2O4 for lithium ion batteries -: art. no. 115130
SQ Shi et al.
PHYSICAL REVIEW B (2003)
Enhancement of electronic conductivity of LiFePO4 by Cr doping and its identification by first-principles calculations
SQ Shi et al.
PHYSICAL REVIEW B (2003)
Factors influencing the layered to spinel-like phase transition in layered oxide cathodes
S Choi et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2002)
LiMnPO4 as the cathode for lithium batteries
GH Li et al.
ELECTROCHEMICAL AND SOLID STATE LETTERS (2002)
First-principles theory of ionic diffusion with nondilute carriers
A Van der Ven et al.
PHYSICAL REVIEW B (2001)
Soft chemistry synthesis and characterization of layered Li1-xNi1-yCoyO2-δ (0 ≤ x ≤ 1 and 0 ≤ y ≤ 1)
RV Chebiam et al.
CHEMISTRY OF MATERIALS (2001)
Lithium diffusion mechanisms in layered intercalation compounds
A Van der Ven et al.
JOURNAL OF POWER SOURCES (2001)
Computation of thermodynamic oxidation potentials of organic solvents using density functional theory
XR Zhang et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2001)
LiMBO3 (M = Mn, Fe, Co): synthesis, crystal structure and lithium deinsertion/insertion properties
V Legagneur et al.
SOLID STATE IONICS (2001)
Lithium diffusion in layered LixCoO2
A Van der Ven et al.
ELECTROCHEMICAL AND SOLID STATE LETTERS (2000)
Evolution of local structure around manganese in layered LiMnO2 upon chemical and electrochemical delithiation/relithiation
SJ Hwang et al.
CHEMISTRY OF MATERIALS (2000)