Hybrid organic-inorganic CH3 NH3 PbI3 perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design
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Title
Hybrid organic-inorganic CH3
NH3
PbI3
perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design
Authors
Keywords
-
Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 38, Issue 32, Pages 2802-2818
Publisher
Wiley
Online
2017-10-19
DOI
10.1002/jcc.25073
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Note: Only part of the references are listed.- Methylammonium Lead Trihalide Perovskite Solar Cell Semiconductors Are Not Organometallic: A Perspective
- (2017) Pradeep R. Varadwaj HELVETICA CHIMICA ACTA
- Perspective: Theory and simulation of hybrid halide perovskites
- (2017) Lucy D. Whalley et al. JOURNAL OF CHEMICAL PHYSICS
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- (2017) Hong Fang et al. Journal of Physical Chemistry C
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- (2017) George Volonakis et al. Journal of Physical Chemistry Letters
- One-Year stable perovskite solar cells by 2D/3D interface engineering
- (2017) G. Grancini et al. Nature Communications
- Toward a uniform description of hydrogen bonds and halogen bonds: correlations of interaction energies with various geometric, electronic and topological parameters
- (2017) Jian-Wei Zou et al. RSC Advances
- The same and not the same: molecular perovskites and their solid-state analogues
- (2017) Gregor Kieslich et al. Materials Horizons
- Intermolecular Interactions in Hybrid Perovskites Understood from a Combined Density Functional Theory and Effective Hamiltonian Approach
- (2017) Liang Z. Tan et al. ACS Energy Letters
- Direct Evidence of Permanent Octahedra Distortion in MAPbBr3 Hybrid Perovskite
- (2017) Andrea Bernasconi et al. ACS Energy Letters
- Direct quantitative measurement of the C═O⋅⋅⋅H–C bond by atomic force microscopy
- (2017) Shigeki Kawai et al. Science Advances
- Making and Breaking of Lead Halide Perovskites
- (2016) Joseph S. Manser et al. ACCOUNTS OF CHEMICAL RESEARCH
- Effects of Organic Cation Additives on the Fast Growth of Perovskite Thin Films for Efficient Planar Heterojunction Solar Cells
- (2016) Yangyang Wang et al. ACS Applied Materials & Interfaces
- Halide Perovskites: Poor Man's High-Performance Semiconductors
- (2016) Constantinos C. Stoumpos et al. ADVANCED MATERIALS
- Large diffusion lengths of excitons in perovskite and TiO2 heterojunction
- (2016) Zhyrair Gevorkian et al. APPLIED PHYSICS LETTERS
- Electronic transport in organometallic perovskite CH3NH3PbI3: The role of organic cation orientations
- (2016) G. R. Berdiyorov et al. APPLIED PHYSICS LETTERS
- Highly efficient photoelectrochemical water splitting by a hybrid tandem perovskite solar cell
- (2016) Abd. Rashid Bin et al. CHEMICAL COMMUNICATIONS
- The Halogen Bond
- (2016) Gabriella Cavallo et al. CHEMICAL REVIEWS
- Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design
- (2016) Bayrammurad Saparov et al. CHEMICAL REVIEWS
- Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites
- (2016) Jung-Hoon Lee et al. CHEMISTRY OF MATERIALS
- Perovskite Solar Cells and Devices at EPFL Valais Wallis
- (2016) Mohammad Khaja Nazeeruddin ChemSusChem
- Role of Metal Oxide Electron-Transport Layer Modification on the Stability of High Performing Perovskite Solar Cells
- (2016) Trilok Singh et al. ChemSusChem
- Orientation of Organic Cations in Hybrid Inorganic–Organic Perovskite CH3NH3PbI3 from Subatomic Resolution Single Crystal Neutron Diffraction Structural Studies
- (2016) Yixin Ren et al. CRYSTAL GROWTH & DESIGN
- Structural and optical properties of methylammonium lead iodide across the tetragonal to cubic phase transition: implications for perovskite solar cells
- (2016) Claudio Quarti et al. Energy & Environmental Science
- Competition between hydrogen and halogen bonding in halogenated 1-methyluracil: Water systems
- (2016) Simon W.L. Hogan et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Halogen Bonding with Phosphine: Evidence for Mulliken Inner Complexes and the Importance of Relaxation Energy
- (2016) Robert A. Shaw et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Like Charges Attract?
- (2016) Tianshan Zhao et al. Journal of Physical Chemistry Letters
- Molecular Origin of Properties of Organic–Inorganic Hybrid Perovskites: The Big Picture from Small Clusters
- (2016) Hong Fang et al. Journal of Physical Chemistry Letters
- Ligand-Stabilized Reduced-Dimensionality Perovskites
- (2016) Li Na Quan et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Superhalogens as building blocks of two-dimensional organic–inorganic hybrid perovskites for optoelectronics applications
- (2016) Qiushi Yao et al. Nanoscale
- Discovering lead-free perovskite solar materials with a split-anion approach
- (2016) Yi-Yang Sun et al. Nanoscale
- Estimating the energy of intramolecular hydrogen bonds from 1H NMR and QTAIM calculations
- (2016) Andrei V. Afonin et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Effects of water molecules on the chemical stability of MAGeI3 perovskite explored from a theoretical viewpoint
- (2016) Ping-Ping Sun et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Influence of the mixed organic cation ratio in lead iodide based perovskite on the performance of solar cells
- (2016) Manuel Salado et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Structural and electronic features of small hybrid organic–inorganic halide perovskite clusters: a theoretical analysis
- (2016) Giacomo Giorgi et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Metal-encapsulated organolead halide perovskite photocathode for solar-driven hydrogen evolution in water
- (2016) Micaela Crespo-Quesada et al. Nature Communications
- Systematic study on the impact of water on the performance and stability of perovskite solar cells
- (2016) Charlotte Clegg et al. RSC Advances
- Super-ion inspired colorful hybrid perovskite solar cells
- (2016) Hong Fang et al. Journal of Materials Chemistry A
- The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA)2KBiCl6 (MA = methylammonium)
- (2016) Fengxia Wei et al. Materials Horizons
- The Cambridge Structural Database
- (2016) Colin R. Groom et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
- Isomorphous Crystals from Diynes and Bromodiynes Involved in Hydrogen and Halogen Bonds
- (2016) Pierre Baillargeon et al. Crystals
- A Sharp Focus on Perovskite Solar Cells at Sungkyun International Solar Forum (SISF)
- (2016) Jin-Wook Lee et al. ACS Energy Letters
- CsSnBr3, A Lead-Free Halide Perovskite for Long-Term Solar Cell Application: Insights on SnF2 Addition
- (2016) Satyajit Gupta et al. ACS Energy Letters
- Toward Lead-Free Perovskite Solar Cells
- (2016) Feliciano Giustino et al. ACS Energy Letters
- Entropy-driven structural transition and kinetic trapping in formamidinium lead iodide perovskite
- (2016) T. Chen et al. Science Advances
- Molecular orbital analysis of the hydrogen bonded water dimer
- (2016) Bo Wang et al. Scientific Reports
- The nature of hydrogen-bonding interaction in the prototypic hybrid halide perovskite, tetragonal CH3NH3PbI3
- (2016) June Ho Lee et al. Scientific Reports
- Extended Halogen Bonding between Fully Fluorinated Aromatic Molecules
- (2015) Shigeki Kawai et al. ACS Nano
- Atomic Structures of CH3NH3PbI3 (001) Surfaces
- (2015) Limin She et al. ACS Nano
- Hybrid Organic-Inorganic Perovskites (HOIPs): Opportunities and Challenges
- (2015) Joseph Berry et al. ADVANCED MATERIALS
- Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K
- (2015) Mark T. Weller et al. CHEMICAL COMMUNICATIONS
- Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3
- (2015) Jung-Hoon Lee et al. CHEMICAL COMMUNICATIONS
- Hydrogen bonding in ionic liquids
- (2015) Patricia A. Hunt et al. CHEMICAL SOCIETY REVIEWS
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- (2015) Arpita Varadwaj et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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- (2015) Aron Walsh Journal of Physical Chemistry C
- Material Innovation in Advancing Organometal Halide Perovskite Functionality
- (2015) Fan Zheng et al. Journal of Physical Chemistry Letters
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- (2015) Artem A. Bakulin et al. Journal of Physical Chemistry Letters
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- (2015) Pablo P. Boix et al. Journal of Physical Chemistry Letters
- Metal-halide perovskites for photovoltaic and light-emitting devices
- (2015) Samuel D. Stranks et al. Nature Nanotechnology
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- (2015) Atsuhiko Miyata et al. Nature Physics
- Unusual bonding modes of perfluorobenzene in its polymeric (dimeric, trimeric and tetrameric) forms: entirely negative fluorine interacting cooperatively with entirely negative fluorine
- (2015) Pradeep R. Varadwaj et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide
- (2015) Federico Brivio et al. PHYSICAL REVIEW B
- Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments
- (2015) Hossam Elgabarty et al. Nature Communications
- Ambipolar solution-processed hybrid perovskite phototransistors
- (2015) Feng Li et al. Nature Communications
- Lead iodide perovskite light-emitting field-effect transistor
- (2015) Xin Yu Chin et al. Nature Communications
- Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3
- (2015) Carlo Motta et al. Nature Communications
- The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells
- (2015) Aurelien M. A. Leguy et al. Nature Communications
- Perovskites: transforming photovoltaics, a mini-review
- (2015) Ashwith Kumar Chilvery et al. Journal of Photonics for Energy
- Quantitative analysis of intermolecular interactions in orthorhombic rubrene
- (2015) Venkatesha R. Hathwar et al. IUCrJ
- Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorber
- (2014) Wan-Jian Yin et al. APPLIED PHYSICS LETTERS
- Covalency of hydrogen bonds in solids revisited
- (2014) Volker L. Deringer et al. CHEMICAL COMMUNICATIONS
- Reproducible Fabrication of Efficient Perovskite-based Solar Cells: X-ray Crystallographic Studies on the Formation of CH3NH3PbI3 Layers
- (2014) Atsushi Wakamiya et al. CHEMISTRY LETTERS
- Interplay of Orientational Order and Electronic Structure in Methylammonium Lead Iodide: Implications for Solar Cell Operation
- (2014) Claudio Quarti et al. CHEMISTRY OF MATERIALS
- Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap
- (2014) Piotr de Silva et al. Journal of Chemical Theory and Computation
- Cation Role in Structural and Electronic Properties of 3D Organic–Inorganic Halide Perovskites: A DFT Analysis
- (2014) Giacomo Giorgi et al. Journal of Physical Chemistry C
- Photoinduced Giant Dielectric Constant in Lead Halide Perovskite Solar Cells
- (2014) Emilio J. Juarez-Perez et al. Journal of Physical Chemistry Letters
- Spotlights on Recent JACS Publications
- (2014) ACS Contributing Correspondents JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Mechanical Tunability via Hydrogen Bonding in Metal–Organic Frameworks with the Perovskite Architecture
- (2014) Wei Li et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells
- (2014) Jarvist M. Frost et al. NANO LETTERS
- Lead-free solid-state organic–inorganic halide perovskite solar cells
- (2014) Feng Hao et al. Nature Photonics
- Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation
- (2014) Edoardo Mosconi et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole
- (2014) Pradeep R. Varadwaj et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The halogen bond in thiirane⋯ClF: an example of a Mulliken inner complex
- (2014) J. Grant Hill PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers
- (2014) Federico Brivio et al. PHYSICAL REVIEW B
- Band alignment of semiconductors from density-functional theory and many-body perturbation theory
- (2014) Yoyo Hinuma et al. PHYSICAL REVIEW B
- Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications
- (2014) Paolo Umari et al. Scientific Reports
- Correct electrostatic treatment of noncovalent interactions: the importance of polarization
- (2014) Timothy Clark et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Role of Polarization in Halogen Bonds
- (2013) Timothy Clark et al. AUSTRALIAN JOURNAL OF CHEMISTRY
- Halogen Bonding: An Interim Discussion
- (2013) Peter Politzer et al. CHEMPHYSCHEM
- Halogen bonding in complexes of proteins and non-natural amino acids
- (2013) Sunčica Z. Borozan et al. COMPUTATIONAL BIOLOGY AND CHEMISTRY
- A cartography of the van der Waals territories
- (2013) Santiago Alvarez DALTON TRANSACTIONS
- Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties
- (2013) Constantinos C. Stoumpos et al. INORGANIC CHEMISTRY
- Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?
- (2013) Ł. M. Mentel et al. Journal of Chemical Theory and Computation
- First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications
- (2013) Edoardo Mosconi et al. Journal of Physical Chemistry C
- Small Photocarrier Effective Masses Featuring Ambipolar Transport in Methylammonium Lead Iodide Perovskite: A Density Functional Analysis
- (2013) Giacomo Giorgi et al. Journal of Physical Chemistry Letters
- Halogen bonding and other σ-hole interactions: a perspective
- (2013) Peter Politzer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Definition of the halogen bond (IUPAC Recommendations 2013)
- (2013) Gautam R. Desiraju et al. PURE AND APPLIED CHEMISTRY
- Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH3NH3PbI3
- (2013) G. Xing et al. SCIENCE
- Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications
- (2013) Tom Baikie et al. Journal of Materials Chemistry A
- Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles
- (2013) Federico Brivio et al. APL Materials
- Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
- (2013) Anubhav Jain et al. APL Materials
- On the use of Bader’s atomic charges for the evaluation of charge transfers between ground and excited states
- (2012) Vincent Tognetti et al. CHEMICAL PHYSICS LETTERS
- Can a Single Molecule of Water be Completely Isolated Within the Subnano-Space Inside the Fullerene C60Cage? A Quantum Chemical Prospective
- (2012) Arpita Varadwaj et al. CHEMISTRY-A EUROPEAN JOURNAL
- Natural bond critical point analysis: Quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding
- (2012) Frank Weinhold JOURNAL OF COMPUTATIONAL CHEMISTRY
- Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
- (2012) Frank Weinhold JOURNAL OF COMPUTATIONAL CHEMISTRY
- Electrostatics of two charged conducting spheres
- (2012) J. Lekner PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- Halogen bonding (X-bonding): A biological perspective
- (2012) Matthew R. Scholfield et al. PROTEIN SCIENCE
- Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
- (2012) M. M. Lee et al. SCIENCE
- Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9%
- (2012) Hui-Seon Kim et al. Scientific Reports
- What Is the Covalency of Hydrogen Bonding?
- (2011) Sławomir Janusz Grabowski CHEMICAL REVIEWS
- Electron-density descriptors as predictors in quantitative structure–activity/property relationships and drug design
- (2011) Chérif F Matta et al. Future Medicinal Chemistry
- NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
- (2011) Julia Contreras-García et al. Journal of Chemical Theory and Computation
- DFT-B3LYP, NPA-, and QTAIM-Based Study of the Physical Properties of [M(II)(H2O)2(15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) Complexes
- (2011) Pradeep R. Varadwaj et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Cation–Anion Hydrogen Bonds: A New Class of Hydrogen Bonds That Extends Their Strength beyond the Covalent Limit. A Theoretical Characterization
- (2011) Emiliana D’Oria et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Prediction of semiconductor band edge positions in aqueous environments from first principles
- (2011) Yabi Wu et al. PHYSICAL REVIEW B
- Quantum nature of the hydrogen bond
- (2011) X.-Z. Li et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Psi4: an open-source ab initio electronic structure program
- (2011) Justin M. Turney et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- A Bond by Any Other Name
- (2010) Gautam R. Desiraju ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Revealing Noncovalent Interactions
- (2010) Erin R. Johnson et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density
- (2010) Pradeep R. Varadwaj et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Halogen bonding: an electrostatically-driven highly directional noncovalent interaction
- (2010) Peter Politzer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Are there single-well hydrogen bonds in pyridine–dichloroacetic acid complexes?
- (2009) Charles L. Perrin et al. CHEMICAL COMMUNICATIONS
- Calculation of semiconductor band gaps with the M06-L density functional
- (2009) Yan Zhao et al. JOURNAL OF CHEMICAL PHYSICS
- Bond Paths Are Not Chemical Bonds
- (2009) Richard F. W. Bader JOURNAL OF PHYSICAL CHEMISTRY A
- Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
- (2009) Akihiro Kojima et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Van der Waals and Polar Intermolecular Contact Distances: Quantifying Supramolecular Synthons
- (2008) Parthasarathy Ganguly et al. Chemistry-An Asian Journal
- σ-hole bonding between like atoms; a fallacy of atomic charges
- (2008) Peter Politzer et al. JOURNAL OF MOLECULAR MODELING
- Structural aspects of the intermolecular hydrogen bond strength: H-bonded complexes of aniline, phenol and pyridine derivatives
- (2008) Halina Szatyłowicz JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
- Ab initioinvestigation of hybrid organic-inorganic perovskites based on tin halides
- (2008) Ivo Borriello et al. PHYSICAL REVIEW B
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