Papers

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2026

120. Machine Learning Interatomic Potentials for Modeling Solid-State Batteries

M. K. Phuthi et al., Chem. Mater.

119. Hydrogen-Bonding Order Associated With Radical Delocalization in Layered Organic Cathode Materials

A. E. Lakraychi et al., Angew. Chem.

118. Revealing low-energy surfaces of multinary compounds by controlling surface coordination environments

W. Xie et al., arXiv

117. Stacking-Fault Defects Modulate Ion Transport in Ternary Halide Solid Electrolytes

Y. Li et al., ChemRxiv

116. Nanoscale Optical Inhomogeneities from Compositional Segregation within Individual GaN-on-Si Quantum Wells

J.-Y. Chung et al., Adv. Sci.

115. Molecular Design Strategies for High-Voltage Organic Cathodes

S. Hong et al., Adv. Energy Mater.

114. Reducing self-interaction error in transition-metal oxides with different exact-exchange fractions for energy and density

H. R. Gopidi et al., Phys. Rev. B

113. Search for Active and Inactive Ion Insertion Sites in Organic Crystalline Materials

H. R. Gopidi et al., Chem. Sci.

2025

112. Phase Behavior and Ion Transport in Lithium–Niobium–Tantalum Oxide Alloys

H. Chen et al., Chem. Mater.

111. Temperature-Regulated Gating Enables Gas Separations in Ultramicroporous Aluminum Formate, ALF

H. A. Evans et al., Chem. Mater.

110. Structure and transport properties in the pseudo-binary phase system Li4SiS4-Li4SnS4

L. Balzat et al., Chem. Mater.

109. Establishing the Compatibility of Anolytes and Catholytes in Dual Electrolyte Solid-State Batteries

T. N. T. Pennebaker et al., ChemRxiv

108. Correction to “Pushing Forward Simulation Techniques of Ion Transport in Ion Conductors for Energy Materials”

P. Canepa, ACS Mater. Au

107. Correction to “Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor”

E. Sebti et al., J. Am. Chem. Soc.

106. Correction to “Thermodynamics of Sodium–Lead Alloys for Negative Electrodes from First-Principles”

D. K. J. Lee et al., Chem. Mater.

105. Obtaining V2(PO4)3 by sodium extraction from single-phase NaxV2(PO4)3 (1 < x < 3) positive electrode materials

S. Park et al., Nat. Mater.

2024

104. Compatibility of Halide Bilayer Separators for All-Solid-State Batteries

A. A. Panchal et al., ACS Energy Lett.

103. On the Thermal Conductivity and Local Lattice Dynamical Properties of NASICON Solid Electrolytes

T. Böger et al., J. Am. Chem. Soc.

102. Miscibility of Li4GeO4 into Li3PS4 Solid Electrolytes from First-Principles Methods

Y. Li et al., Chem. Mater.

101. Structure and exfoliation mechanism of two-dimensional boron nanosheets

J.-Y. Chung et al., Nat. Commun.

100. Alkali cation-induced cathodic corrosion in Cu electrocatalysts

S. Liu et al., Nat. Commun.

99. Thermodynamics of Sodium-Lead Alloys for Negative Electrodes from First-Principles

D. K. J. Lee et al., Chem. Mater.

98. Computational Investigation of the Structural and Electrolyte Properties of the Extended Family of Lithium (Thio)Boracite Materials: Li4B7O12Cl and Beyond

D. C. Lynch et al., Phys. Rev. Mater.

97. Uncovering the Predictive Pathways of Lithium and Sodium Interchange in Layered Oxides

Y. Han et al., Nat. Mater.

96. Roadmap on Multivalent Batteries

M. P. Palacin et al., J. Phys. Energy

95. Reducing the Defect Formation Energy by Aliovalent Sn(+IV) and Isovalent P(+V) Substitution in Li3SbS4 Promotes Li+ Transport

B. Helm et al., ACS Appl. Energy Mater.

94. A Database of Computed Raman Spectra of Inorganic Compounds with Accurate Hybrid Functionals

Y. Li et al., Sci. Data

93. Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes

W. Xie et al., Adv. Energy Mater.

2023

92. 0D Pyramid-intercalated 2D Bimetallic Halides with Tunable Electronic Structures and Enhanced Emission under Pressure

Y. Liu et al., Angew. Chem.

91. Zirconia-free NaSICON Solid Electrolyte Materials for Sodium All-solid-state Batteries

A. J. K. Tieu et al., J. Mater. Chem. A

90. Thermal Conductivities of Lithium-Ion-Conducting Solid Electrolytes

T. Böger et al., ACS Appl. Energy Mater.

89. Modeling the Effects of Salt Concentration on Aqueous and Organic Electrolytes

S. van der Lubbe and P. Canepa, npj Comput. Mater.

88. Hydrogen Storage with Aluminum Formate, ALF: Experimental, Computational, and Technoeconomic Studies

H. A. Evans et al., J. Am. Chem. Soc.

87. Kinetic Monte Carlo Simulations of Sodium Ion Transport in NaSICON Electrodes

Z. Wang et al., ACS Mater. Lett.

86. kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo

Z. Deng et al., Comput. Mater. Sci.

85. On the Active Components in Crystalline Li–Nb–O and Li–Ta–O Coatings from First Principles

H. Chen et al., Chem. Mater.

84. Unlocking the Inaccessible Energy Density of Sodium Vanadium Fluorophosphate Electrode Materials by Transition Metal Mixing

S. van der Lubbe et al., Chem. Mater.

83. As-grown Miniaturized True Zero-order Waveplates Based on Low-dimensional Ferrocene Crystals

Z. Li et al., Adv. Mater.

82. Exclusive Recognition of CO2 from Hydrocarbons by Aluminum Formate with Hydrogen-Confined Pore Cavities

Z. Zhang et al., J. Am. Chem. Soc.

81. Noncryogenic Air Separation Using Aluminum Formate Al(HCOO)3 (ALF)

D. Mullangi et al., J. Am. Chem. Soc.

80. Mechanisms of Electronic and Ionic Transport during Mg Intercalation in Mg–S Cathode Materials and Their Decomposition Products

S. Vincent et al., Chem. Mater.

79. Two-Dimensional Hybrid Dion–Jacobson Germanium Halide Perovskites

C. Chen et al., Chem. Mater.

78. Strategies for Fitting Accurate Machine Learned Inter-atomic Potentials for Solid Electrolytes

J. Wang et al., Mater. Futures

77. Achieving Near-unity Photoluminescence Quantum Yields in Organic-Inorganic Hybrid Antimony (III) Chlorides with the [SbCl5] Geometry

C. Sun et al., Angew. Chem.

2022

76. Exploration of NaSICON Frameworks as Calcium-Ion Battery Electrodes

D. B. Tekliye et al., Chem. Mater.

75. Aluminum formate, Al(HCOO)3: An earth-abundant, scalable, and highly selective material for CO2 capture

H. A. Evans et al., Sci. Adv.

74. Pushing Forward Simulation Techniques of Ion Transport in Ion Conductors for Energy Materials

P. Canepa, ACS Mater. Au

73. Hybrid Germanium Bromide Perovskites with Tunable Second Harmonic Generation

Y. Liu et al., Angew. Chem.

72. Role of electronic passivation in stabilizing the lithium-LixPOyNz solid-electrolyte interphase

Y. Li et al., Phys. Rev. X Energy

71. Fundamental investigations on the sodium-ion transport properties of mixed polyanion solid-state battery electrolytes

Z. Deng et al., Nat. Commun.

70. Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials

R. Devi et al., npj Comput. Mater.

69. ACS In Focus: Machine Learning in Materials Science

K. T. Butler et al., ACS In Focus

68. The Resistive Nature of Decomposing Interfaces of Solid Electrolytes with Alkali Metal Electrodes

J. Wang et al., J. Mater. Chem. A

67. Rational Design of Mixed Polyanion Electrodes NaxV2P3-i(Si/S)iO12 for Sodium Batteries

V. Kapoor et al., Chem. Mater.

66. Design and Characterization of Host Frameworks for Facile Magnesium Transport

Y. Gao et al., Annu. Rev. Mater. Res.

65. Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor

E. Sebti et al., J. Am. Chem. Soc.

64. Superionic Conduction in the Plastic Crystal Polymorph of Na4P2S6

T. Scholz et al., ACS Energy Lett.

63. Editorial Virtual Issue: Solid Electrolytes in the Spotlight

M. M. Doeff et al., Chem. Mater.

62. H2O and CO2 Surface Contamination of the Lithium Garnet Li7La3Zr2O12 Solid Electrolyte

Y. Li et al., J. Mater. Chem. A

61. Crystal Structure of NaxV2(PO4)3, an Intriguing Phase Spotted in the Na3V2(PO4)3-Na1V2(PO4)3 System

S. Park et al., Chem. Mater.

60. Towards Autonomous High-Throughput Multiscale Modelling of Battery Interfaces

Z. Deng et al., Energy Environ. Sci.

59. Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode

Z. Wang et al., J. Mater. Chem. A

2021

58. Devil is in the Defects: Electronic Conductivity in Solid Electrolytes

P. Gorai et al., Chem. Mater.

57. Favorable Interfacial Chemomechanics Enables Stable Cycling of High-Li-Content Li–In/Sn Anodes in Sulfide Electrolyte-Based Solid-State Batteries

C. Hänsel et al., Chem. Mater.

56. Searching Ternary Oxides and Chalcogenides as Positive Electrodes for Calcium Batteries

W. Lu et al., Chem. Mater.

55. Insights into the Rich Polymorphism of the Na+ Ion Conductor Na3PS4 from the Perspective of Variable-Temperature Diffraction and Spectroscopy

T. Famprikis et al., Chem. Mater.

54. Unlocking the origin of compositional fluctuations in InGaN light emitting diodes

T. P. Mishra et al., Phys. Rev. Mater.

53. Elucidating the Nature of Grain Boundary Resistance in Lithium Lanthanum Titanate

A. R. Symington et al., J. Mater. Chem. A

52. A Chemical Map of NaSiCON Electrode Materials for Sodium-ion Batteries

B. Singh et al., J. Mater. Chem. A

2020

51. Under Pressure: Mechanochemical Effects on Structure and Ion Conduction in the Sodium-Ion Solid Electrolyte Na3PS4

T. Famprikis et al., J. Am. Chem. Soc.

50. Phase Behavior in Rhombohedral NaSiCON Electrolytes and Electrodes

Z. Deng et al., Chem. Mater.

49. Understanding the nature of the passivation layer enabling reversible calcium plating

J. Forero-Saboya et al., Energy Environ. Sci.

48. Understanding the Structural and Electronic Properties of Bismuth Trihalides and Related Compounds

Z. Deng et al., Inorg. Chem.

47. Probing Mg Migration in Spinel Oxides

R. Bayliss et al., Chem. Mater.

2019

46. Ionic Transport in Potential Coating Materials for Mg Batteries

T. Chen et al., Chem. Mater.

45. Theoretical Modelling of Multivalent Ions in Inorganic Hosts

G. S. Gautam and P. Canepa, Energy and Environment Series No. 23

44. Fundamentals of inorganic solid-state electrolytes for batteries

T. Famprikis et al., Nat. Mater.

43. Metal-free perovskites for non linear optical materials

T. W. Kasel et al., Chem. Sci.

42. Toward Understanding the Different Influences of Grain Boundaries on Ion Transport in Sulfide and Oxide Solid Electrolytes

J. A. Dawson et al., Chem. Mater.

41. Designing interfaces in energy materials applications with first-principles calculations

K. T. Butler et al., npj Comput. Mater.

40. Evaluation of Mg Compounds as Coating Materials in Mg Batteries

T. Chen et al., Front. Chem.

2018

39. Computational analysis and identification of battery materials

F. Meutzner et al., Phys. Sci. Rev.

38. On the Balance of Intercalation and Conversion Reactions in Battery Cathodes

D. C. Hannah et al., Adv. Energy Mater.

37. Particle Morphology and Lithium Segregation to Surfaces of the Li7La3Zr2O12 Solid Electrolyte

P. Canepa et al., Chem. Mater.

36. Correction to “Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteries”

J. A. Dawson et al., J. Am. Chem. Soc.

35. Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteries

J. A. Dawson et al., J. Am. Chem. Soc.

2017

34. High magnesium mobility in ternary spinel chalcogenides

P. Canepa et al., Nat. Commun.

33. Role of Point Defects in Spinel Mg Chalcogenide Conductors

P. Canepa et al., Chem. Mater.

32. Influence of Inversion on Mg Mobility and Electrochemistry in Spinels

G. S. Gautam et al., Chem. Mater.

31. Continuum Model of Gas Uptake for Inhomogeneous Fluids

Y. Ihm et al., J. Phys. Chem. C

30. Interaction of Acid Gases SO2 and NO2 with Coordinatively Unsaturated Metal Organic Frameworks: M-MOF-74 (M = Zn, Mg, Ni, Co)

K. Tan et al., Chem. Mater.

29. Magnesium ion mobility in post-spinels accessible at ambient pressure

D. C. Hannah et al., Chem. Commun.

28. Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges

P. Canepa et al., Chem. Rev.

2016

27. An efficient algorithm for finding the minimum energy path for cation migration in ionic materials.

Z. Rong et al., J. Chem. Phys.

26. Evaluation of sulfur spinel compounds for multivalent battery cathode applications.

M. Liu et al., Energy Environ. Sci.

25. Assessing the formation of weak sodium complexes with negatively charged ligands

S. Berto et al., Phys. Chem. Chem. Phys.

24. Role of Structural H2O in Intercalation Electrodes: The Case of Mg in Nanocrystalline Xerogel-V2O5

G. S. Gautam et al., Nano Lett.

2015

23. Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries

P. Canepa et al., Energy Environ. Sci.

22. Structural, elastic, thermal, and electronic responses of small-molecule-loaded metal–organic framework materials

P. Canepa et al., J. Mater. Chem. A

21. First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5

G. S. Gautam et al., Chem. Commun.

20. Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures

Z. Rong et al., Chem. Mater.

19. The Intercalation Phase Diagram of Mg in V2O5 from First-Principles

G. S. Gautam et al., Chem. Mater.

18. Understanding the Initial Stages of Reversible Mg Deposition and Stripping in Inorganic Nonaqueous Electrolytes

P. Canepa et al., Chem. Mater.

17. Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations

M. Liu et al., Energy Environ. Sci.

2014 and earlier

16. Water Reaction Mechanism in Metal Organic Frameworks with Coordinatively Unsaturated Metal Ions: MOF-74

K. Tan et al., Chem. Mater. (2014)

15. Study of van der Waals bonding and interactions in metal organic framework materials

S. Zuluaga et al., J. Phys.: Condens. Matter (2014)

14. Mechanism of Preferential Adsorption of SO2 into Two Microporous Paddle Wheel Frameworks M(bdc)(ted)0.5

K. Tan et al., Chem. Mater. (2013)

13. High-throughput screening of small-molecule adsorption in MOF

P. Canepa et al., J. Mater. Chem. A (2013)

12. Water Cluster Confinement and Methane Adsorption in the Hydrophobic Cavities of a Fluorinated Metal–Organic Framework.

N. Nijem et al., J. Am. Chem. Soc. (2013)

11. NMR study of small molecule adsorption in MOF-74-Mg

M. G. Lopez et al., J. Chem. Phys. (2013)

10. When metal organic frameworks turn into linear magnets

P. Canepa et al., Phys. Rev. B (2013)

9. Diffusion of Small Molecules in Metal Organic Framework Materials

P. Canepa et al., Phys. Rev. Lett. (2013)

8. Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74–Mg

N. Nijem et al., J. Phys.: Condens. Matter (2012)

7. Elastic and Vibrational Properties of α- and β-PbO

P. Canepa et al., J. Phys. Chem. C (2012)

6. Tuning the Gate Opening Pressure of Metal–Organic Frameworks (MOFs) for the Selective Separation of Hydrocarbons

N. Nijem et al., J. Am. Chem. Soc. (2012)

5. Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration

K. Tan et al., Chem. Mater. (2012)

4. Comparison of a calculated and measured XANES spectrum of α-Fe2O3.

P. Canepa et al., Phys. Chem. Chem. Phys. (2011)

3. J-ICE: a new Jmol interface for handling and visualizing crystallographic and electronic properties.

P. Canepa et al., J. Appl. Crystallogr. (2011)

2. Affinity of hydroxyapatite (001) and (010) surfaces to formic and alendronic acids: a quantum-mechanical and infrared study

P. Canepa et al., Phys. Chem. Chem. Phys. (2011)

1. Hematite contaminated by heavy metals

P. Canepa et al., Geochim. Cosmochim. Acta (2009)