DFT analysis of Li intercalation mechanisms in the Fe-phthalocyanine cathode of Li-ion batteries

Interactions of platinum clusters with a graphite substrate

(2013) G. Ramos-Sanchez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Challenges Facing Lithium Batteries and Electrical Double-Layer Capacitors

(2012) Nam-Soon Choi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections

(2012) Daniel Tunega et al.   JOURNAL OF CHEMICAL PHYSICS

Extending Hirshfeld-I to bulk and periodic materials

(2012) Danny E. P. Vanpoucke et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of conductive carbon on capacity of iron phthalocyanine cathodes in primary lithium batteries

(2012) Owen Crowther et al.   JOURNAL OF POWER SOURCES

Transition metal vanadium oxides and vanadate materials for lithium batteries

(2011) Fangyi Cheng et al.   JOURNAL OF MATERIALS CHEMISTRY

Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions

(2011) Vamsee K. Voora et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models

(2011) Toon Verstraelen et al.   Journal of Physical Chemistry C

A Critical Review of Li/Air Batteries

(2011) Jake Christensen et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

Positive Electrode Materials for Li-Ion and Li-Batteries†

(2010) Brian L. Ellis et al.   CHEMISTRY OF MATERIALS

The effect of length and cis/trans relationship of conjugated pathway on secondary battery performance in organolithium electrodes

(2010) W. Walker et al.   ELECTROCHEMISTRY COMMUNICATIONS

Density functional study of CO and NO adsorption on Ni-doped MgO(100)

(2010) Rosendo Valero et al.   JOURNAL OF CHEMICAL PHYSICS

Electrochemical characterization of lithium 4,4′-tolane-dicarboxylate for use as a negative electrode in Li-ion batteries

(2010) Wesley Walker et al.   JOURNAL OF MATERIALS CHEMISTRY

Challenges for Rechargeable Li Batteries†

(2009) John B. Goodenough et al.   CHEMISTRY OF MATERIALS

Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional

(2009) Carlos Campañá et al.   Journal of Chemical Theory and Computation

Lithium batteries: Status, prospects and future

(2009) Bruno Scrosati et al.   JOURNAL OF POWER SOURCES

Lithium Salt of Tetrahydroxybenzoquinone: Toward the Development of a Sustainable Li-Ion Battery

(2009) Haiyan Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lithium Intercalation into ATi2(PS4)3 (A=Li, Na, Ag)

(2008) Youngsik Kim et al.   ELECTROCHEMISTRY COMMUNICATIONS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

3D Framework Structure of a New Lithium Thiophosphate, LiTi2(PS4)3, as Lithium Insertion Hosts

(2007) Youngsik Kim et al.   CHEMISTRY OF MATERIALS