Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor

Anharmonicity and Disorder in the Black Phases of Cesium Lead Iodide Used for Stable Inorganic Perovskite Solar Cells

(2018) Arthur Marronnier et al.   ACS Nano

All-Inorganic CsPbI3 Perovskite Phase-Stabilized by Poly(ethylene oxide) for Red-Light-Emitting Diodes

(2018) Beomjin Jeong et al.   ADVANCED FUNCTIONAL MATERIALS

Stabilization of organometallic halide perovskite nanocrystals in aqueous solutions and their applications in copper ion detection

(2018) Chunqing Ma et al.   CHEMICAL COMMUNICATIONS

Bandgap Optimization of Perovskite Semiconductors for Photovoltaic Applications

(2018) Zewen Xiao et al.   CHEMISTRY-A EUROPEAN JOURNAL

Revealing Factors Influencing the Fluorine-Centered Non-Covalent Interactions in Some Fluorine-Substituted Molecular Complexes: Insights from First-Principles Studies

(2018) Arpita Varadwaj et al.   CHEMPHYSCHEM

Revealing the Chemistry between Band Gap and Binding Energy for Lead-/Tin-Based Trihalide Perovskite Solar Cell Semiconductors

(2018) Arpita Varadwaj et al.   ChemSusChem

Halogen in materials design: Fluoroammonium lead triiodide (FNH3 PbI3 ) perovskite as a newly discovered dynamical bandgap semiconductor in 3D

(2018) Arpita Varadwaj et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

NMR spin-spin coupling constants in hydrogen-bonded glycine clusters

(2018) Puspitapallab Chaudhuri et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Methylammonium Cation Dynamics in Methylammonium Lead Halide Perovskites: A Solid-State NMR Perspective

(2018) Guy M. Bernard et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Organic Cation Substitution in Hybrid Perovskite CH3NH3PbI3 with Hydroxylammonium (NH3OH+): A First-Principles Study

(2018) Markus Becker et al.   Journal of Physical Chemistry C

Effects of Spin–Orbit Coupling on Nonequilibrium Quantum Transport Properties of Hybrid Halide Perovskites

(2018) Ya-Qing Liu et al.   Journal of Physical Chemistry C

Infrared Spectroscopic Study of Vibrational Modes across the Orthorhombic–Tetragonal Phase Transition in Methylammonium Lead Halide Single Crystals

(2018) Götz Schuck et al.   Journal of Physical Chemistry C

Stability Trend of Tilted Perovskites

(2018) Fazel Shojaei et al.   Journal of Physical Chemistry C

One-Dimensional Organic–Inorganic Hybrid Perovskite Incorporating Near-Infrared-Absorbing Cyanine Cations

(2018) Anna C. Véron et al.   Journal of Physical Chemistry Letters

A theoretical study of perovskites related to CH3NH3PbX3 (X = F, Cl, Br, I)

(2018) Ibon Alkorta et al.   NEW JOURNAL OF CHEMISTRY

Optical Characteristics and Operational Principles of Hybrid Perovskite Solar Cells

(2018) Hiroyuki Fujiwara et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

A DFT assessment of some physical properties of iodine-centered halogen bonding and other non-covalent interactions in some experimentally reported crystal geometries

(2018) Arpita Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Short-range ion dynamics in methylammonium lead iodide by multinuclear solid state NMR and 127I NQR

(2018) Alessandro Senocrate et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Observation of Unusual Optical Band Structure of CH3NH3PbI3 Perovskite Single Crystal

(2018) Wei Huang et al.   ACS Photonics

Revealing the Cooperative Chemistry of the Organic Cation in the Methylammonium Lead Triiodide Perovskite Semiconductor System

(2018) Arpita Varadwaj et al.   ChemistrySelect

Octahedral tilting instabilities in inorganic halide perovskites

(2018) Jonathon S. Bechtel et al.   PHYSICAL REVIEW MATERIALS

Finite-temperature structure of the MAPbI3 perovskite: Comparing density functional approximations and force fields to experiment

(2018) Jonathan Lahnsteiner et al.   PHYSICAL REVIEW MATERIALS

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

C–H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment

(2017) Kevin B. Moore et al.   Journal of Chemical Theory and Computation

Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like!

(2017) Arpita Varadwaj et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hybrid organic-inorganic CH3 NH3 PbI3 perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design

(2017) Arpita Varadwaj et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structural Stability of Iodide Perovskite: A Combined Cluster Expansion Method and First-Principles Study

(2017) K. Yamamoto et al.   Journal of Physical Chemistry C

Preferential CH3NH3+ Alignment and Octahedral Tilting Affect Charge Localization in Cubic Phase CH3NH3PbI3

(2017) Byungkyun Kang et al.   Journal of Physical Chemistry C

Van der Waals Interactions and Anharmonicity in the Lattice Vibrations, Dielectric Constants, Effective Charges, and Infrared Spectra of the Organic–Inorganic Halide Perovskite CH3NH3PbI3

(2017) Miguel A. Pérez-Osorio et al.   Journal of Physical Chemistry C

Multinuclear Magnetic Resonance Tracking of Hydro, Thermal, and Hydrothermal Decomposition of CH3NH3PbI3

(2017) Abdelrahman M. Askar et al.   Journal of Physical Chemistry C

How Strong Is the Hydrogen Bond in Hybrid Perovskites?

(2017) Katrine L. Svane et al.   Journal of Physical Chemistry Letters

Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I)

(2017) Ruo Xi Yang et al.   Journal of Physical Chemistry Letters

Cs2InAgCl6: A New Lead-Free Halide Double Perovskite with Direct Band Gap

(2017) George Volonakis et al.   Journal of Physical Chemistry Letters

Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites

(2017) Douglas H. Fabini et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics

(2017) Rohit Prasanna et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nomenclature of the perovskite supergroup: A hierarchical system of classification based on crystal structure and composition

(2017) Roger H. Mitchell et al.   MINERALOGICAL MAGAZINE

Critical Role of Methylammonium Librational Motion in Methylammonium Lead Iodide (CH3NH3PbI3) Perovskite Photochemistry

(2017) Myeongkee Park et al.   NANO LETTERS

Structural, optical, and electrical properties of phase-controlled cesium lead iodide nanowires

(2017) Minliang Lai et al.   Nano Research

Printable organometallic perovskite enables large-area, low-dose X-ray imaging

(2017) Yong Churl Kim et al.   NATURE

Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions

(2017) Anthony C. Legon   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the role of charge transfer in halogen bonding

(2017) Jan Řezáč et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Imaging the halogen bond in self-assembled halogenbenzenes on silver

(2017) Zhumin Han et al.   SCIENCE

Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials

(2017) Zewen Xiao et al.   Advanced Energy Materials

Understanding the stability of mixed A-cation lead iodide perovskites

(2017) Bethan Charles et al.   Journal of Materials Chemistry A

Mixed cation hybrid lead halide perovskites with enhanced performance and stability

(2017) Feng Xu et al.   Journal of Materials Chemistry A

The same and not the same: molecular perovskites and their solid-state analogues

(2017) Gregor Kieslich et al.   Materials Horizons

Searching for promising new perovskite-based photovoltaic absorbers: the importance of electronic dimensionality

(2017) Zewen Xiao et al.   Materials Horizons

Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the σ-Hole Concept with the QTAIM Approach

(2017) Sławomir Grabowski   Crystals

Good Vibrations: Locking of Octahedral Tilting in Mixed-Cation Iodide Perovskites for Solar Cells

(2017) Dibyajyoti Ghosh et al.   ACS Energy Letters

Low-Dimensional Organometal Halide Perovskites

(2017) Haoran Lin et al.   ACS Energy Letters

Riding the New Wave of Perovskites

(2017) Filippo De Angelis et al.   ACS Energy Letters

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

Optimization of Stable Quasi-Cubic FAxMA1–xPbI3 Perovskite Structure for Solar Cells with Efficiency beyond 20%

(2017) Yi Zhang 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

Intriguing Optoelectronic Properties of Metal Halide Perovskites

(2016) Joseph S. Manser 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

Hydrogen Bonding and Stability of Hybrid Organic-Inorganic Perovskites

(2016) Fedwa El-Mellouhi et al.   ChemSusChem

It Isn’t, It Is: The C–H···X (X = O, N, F, Cl) Interaction Really Is Significant in Crystal Packing

(2016) Robin Taylor   CRYSTAL GROWTH & DESIGN

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

Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: An ab initio molecular dynamics study

(2016) Kohei Shimamura et al.   JOURNAL OF CHEMICAL PHYSICS

Relativistic (SR-ZORA) quantum theory of atoms in molecules properties

(2016) James S. M. Anderson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

An ab Initio Study of the Effect of Substituents on the n → π* Interactions between 7-Azaindole and 2,6-Difluorosubstituted Pyridines

(2016) Santosh K. Singh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Experimental and theoretical optical properties of methylammonium lead halide perovskites

(2016) Aurélien M. A. Leguy et al.   Nanoscale

Multinuclear NMR as a tool for studying local order and dynamics in CH3NH3PbX3 (X = Cl, Br, I) hybrid perovskites

(2016) Claire Roiland et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system

(2016) W. Travis et al.   Chemical Science

Valence and conduction band tuning in halide perovskites for solar cell applications

(2016) Simone Meloni et al.   Journal of Materials Chemistry A

RCH3···O Interactions in Biological Systems: Are They Trifurcated H-Bonds or Noncovalent Carbon Bonds?

(2016) Antonio Bauzá et al.   Crystals

Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide

(2016) P. S. Whitfield et al.   Scientific Reports

Extended Halogen Bonding between Fully Fluorinated Aromatic Molecules

(2015) Shigeki Kawai et al.   ACS Nano

London Dispersion in Molecular Chemistry-Reconsidering Steric Effects

(2015) J. Philipp Wagner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Microsolvation of anions by molecules forming CH··X− hydrogen bonds

(2015) Binod Nepal et al.   CHEMICAL PHYSICS

IR spectroscopy as a probe for C–H⋯X hydrogen bonded supramolecular synthons

(2015) Subhankar Saha et al.   CRYSTENGCOMM

Double Hole–Lump Interaction between Halogen Atoms

(2015) Darío J. R. Duarte et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural Evolution in Methylammonium Lead Iodide CH3NH3PbI3

(2015) Khuong P. Ong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Study of Interaction of Water, Hydroxyl Radicals, and Hydroxide Ions with CH3NH3PbI3 and CH3NH3PbBr3 Surfaces

(2015) Linghai Zhang et al.   Journal of Physical Chemistry C

Mechanical Origin of the Structural Phase Transition in Methylammonium Lead Iodide CH3NH3PbI3

(2015) Khuong P. Ong et al.   Journal of Physical Chemistry Letters

Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH2)2]PbI3, at 298 K

(2015) Mark T. Weller et al.   Journal of Physical Chemistry Letters

Ferroelectric Domain Wall Induced Band Gap Reduction and Charge Separation in Organometal Halide Perovskites

(2015) Shi Liu et al.   Journal of Physical Chemistry Letters

Electron delocalization indices as criteria for the identification of strong halogen bonds of iodine

(2015) E. B. Bartashevich et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamics

(2015) Claudio Quarti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CH3NH3PbI3 perovskite single crystals: surface photophysics and their interaction with the environment

(2015) G. Grancini et al.   Chemical Science

AIMLDM: A program to generate and analyze electron localization–delocalization matrices (LDMs)

(2015) Ismat Sumar et al.   Computational and Theoretical Chemistry

Six questions on topology in theoretical chemistry

(2015) Paul L. Ayers et al.   Computational and Theoretical Chemistry

Interplay of spin–orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites

(2015) C. Katan et al.   Journal of Materials Chemistry A

Relevant and unprecedented C–H/σ supramolecular interactions involving σ-aromatic M2X2 cores

(2014) Ashok Sasmal et al.   DALTON TRANSACTIONS

Covalent dependence of octahedral rotations in orthorhombic perovskite oxides

(2014) Antonio Cammarata et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap

(2014) Piotr de Silva et al.   Journal of Chemical Theory and Computation

Cooperativity of Halogen, Chalcogen, and Pnictogen Bonds in Infinite Molecular Chains by Electronic Structure Theory

(2014) Janine George et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Correction to “Crystal Structures, Optical Properties, and Effective Mass Tensors of CH3NH3PbX3 (X = I and Br) Phases Predicted from HSE06”

(2014) Jing Feng et al.   Journal of Physical Chemistry Letters

Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations

(2014) David A. Egger et al.   Journal of Physical Chemistry Letters

Crystal Structures, Optical Properties, and Effective Mass Tensors of CH3NH3PbX3 (X = I and Br) Phases Predicted from HSE06

(2014) Jing Feng et al.   Journal of Physical Chemistry Letters

Spotlights on Recent JACS Publications

(2014) ACS Contributing Correspondents   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Organometal Halide Perovskites for Transformative Photovoltaics

(2014) Prashant V. Kamat   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

Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting

(2014) Anna Amat et al.   NANO LETTERS

Significant evidence of C⋯O and C⋯C long-range contacts in several heterodimeric complexes of CO with CH3–X, should one refer to them as carbon and dicarbon bonds!

(2014) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

(2014) Ekaterina V. Bartashevich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen bonding, halogen bonding and lithium bonding: an atoms in molecules and natural bond orbital perspective towards conservation of total bond order, inter- and intra-molecular bonding

(2014) Abhishek Shahi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers

(2014) Federico Brivio et al.   PHYSICAL REVIEW B

N-H Spin-Spin Couplings: Probing Hydrogen Bonds in Proteins

(2013) Sheng-Qi Xiang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Frustrated Octahedral Tilting Distortion in the Incommensurately Modulated Li3xNd2/3–xTiO3 Perovskites

(2013) Artem M. Abakumov et al.   CHEMISTRY OF MATERIALS

Crystal Growth of the Perovskite Semiconductor CsPbBr3: A New Material for High-Energy Radiation Detection

(2013) Constantinos C. Stoumpos et al.   CRYSTAL GROWTH & DESIGN

Utilization of σ-Holes on Sulfur and Halogen Atoms for Supramolecular Cation···Anion Interactions in Bilayer Ni(dmit)2 Anion Radical Salts

(2013) Tetsuro Kusamoto et al.   CRYSTAL GROWTH & DESIGN

A cartography of the van der Waals territories

(2013) Santiago Alvarez   DALTON TRANSACTIONS

Bilayer Mott System with Cation···Anion Supramolecular Interactions Based on a Nickel Dithiolene Anion Radical: Coexistence of Ferro- and Antiferromagnetic Anion Layers and Large Negative Magnetoresistance

(2013) Tetsuro Kusamoto et al.   INORGANIC CHEMISTRY

Why Are There So Few Perovskite Ferroelectrics?

(2013) Nicole A. Benedek et al.   Journal of Physical Chemistry C

Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications

(2013) Jacky Even et al.   Journal of Physical Chemistry Letters

From 1D Chain to 3D Network: A New Family of Inorganic–Organic Hybrid Semiconductors MO3(L)x (M = Mo, W; L = Organic Linker) Built on Perovskite-like Structure Modules

(2013) Xiao Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber

(2013) S. D. Stranks et al.   SCIENCE

NMR chemical shielding and spin–spin coupling constants across hydrogen bonds in uracil–α-hydroxy-N-nitrosamine complexes

(2013) Hossein Roohi et al.   STRUCTURAL CHEMISTRY

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

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

CsSnI3: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions

(2012) In Chung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Benchmark study for the application of density functional theory to the prediction of octahedral tilting in perovskites

(2012) P. García-Fernández et al.   PHYSICAL REVIEW B

Electronic model for self-assembled hybrid organic/perovskite semiconductors: Reverse band edge electronic states ordering and spin-orbit coupling

(2012) J. Even et al.   PHYSICAL REVIEW B

Delocalization indices for non-covalent interaction: Hydrogen and DiHydrogen bond

(2012) D. Hugas et al.   Computational and Theoretical Chemistry

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

(2012) Lando P. Wolters et al.   ChemistryOpen

Effect of the damping function in dispersion corrected density functional theory

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

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

First-principles calculations of lattice dynamics in CdTiO3and CaTiO3: Phase stability and ferroelectricity

(2011) Hiroki Moriwake et al.   PHYSICAL REVIEW B

Definition of the hydrogen bond (IUPAC Recommendations 2011)

(2011) Elangannan Arunan et al.   PURE AND APPLIED CHEMISTRY

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Influence of Confinement on Hydrogen Bond Energy. The Case of the FH···NCH Dimer

(2010) Mirosław Jabłoński et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Key Role of Covalent Bonding in Octahedral Tilting in Perovskites

(2010) P. Garcia-Fernandez et al.   Journal of Physical Chemistry Letters

The Impact of Hydrogen Bonding on Amide1H Chemical Shift Anisotropy Studied by Cross-Correlated Relaxation and Liquid Crystal NMR Spectroscopy

(2010) Lishan Yao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pronounced Negative Thermal Expansion from a Simple Structure: Cubic ScF3

(2010) Benjamin K. Greve et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The role of static disorder in negative thermal expansion in ReO3

(2009) Efrain E. Rodriguez et al.   JOURNAL OF APPLIED PHYSICS

Structural phase transition and octahedral tilting in the calcium titanate perovskite CaTiO3

(2009) Masatomo Yashima et al.   SOLID STATE IONICS

Relation between bond order and delocalization index of QTAIM

(2008) Caio L. Firme et al.   CHEMICAL PHYSICS LETTERS

The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

(2008) Eduard Matito et al.   COORDINATION CHEMISTRY REVIEWS

Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Negative thermal expansion ofReO3: Neutron diffraction experiments and dynamical lattice calculations

(2008) Tapan Chatterji et al.   PHYSICAL REVIEW B