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Many‐Body Dispersion Interactions in Molecular Crystal Polymorphism
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Solvent Effect on Crystal Polymorphism: Why Addition of Methanol or Ethanol to Aqueous Solutions Induces the Precipitation of the Least Stable β Form of Glycine
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A Major Advance in Crystal Structure Prediction
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Solvent Effect on Crystal Polymorphism: Why Addition of Methanol or Ethanol to Aqueous Solutions Induces the Precipitation of the Least Stable β Form of Glycine
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A Major Advance in Crystal Structure Prediction
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Density functional theory with London dispersion corrections
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An ab Initio Study of Observed and Hypothetical Polymorphs of Glycine
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Experimental Charge Density of α-Glycine at 23 K
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The Polymorphism of Glycine. Thermochemical and structural aspects
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Generalized Gradient Approximation Made Simple
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An experimental study of the influence of temperature on a hydrogen-bonded system: the crystal structure of γ-glycine at 83 K and 298 K by neutron diffraction
inferredcites →https://doi.org/10.1524/zkri.218.5.366.20729openalex-snapshot
Structural distortion of theα,β, andγpolymorphs of glycine on cooling
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inferred← citeshttps://doi.org/10.1039/c5sc00410aopenalex-snapshot
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
inferred← citeshttps://doi.org/10.1039/c5sc03014eopenalex-snapshot
Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
inferred← citeshttps://doi.org/10.1039/c5sc03234bopenalex-snapshot
Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
inferred← citeshttps://doi.org/10.1039/c6ce00711bopenalex-snapshot
Unusual seeding effect in the liquid-assisted high-pressure polymorphism of chlorpropamide
inferred← citeshttps://doi.org/10.1039/c6ce00873aopenalex-snapshot
Effect of crystal packing on the excitonic properties of rubrene polymorphs
inferred← citeshttps://doi.org/10.1039/c6cp02261hopenalex-snapshot
Accurate force fields and methods for modelling organic molecular crystals at finite temperatures
inferred← citeshttps://doi.org/10.1039/c6cp07181copenalex-snapshot
Solubility curves and nucleation rates from molecular dynamics for polymorph prediction – moving beyond lattice energy minimization
inferred← citeshttps://doi.org/10.1039/c7sc00168aopenalex-snapshot
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
inferred← citeshttps://doi.org/10.1039/c8fd00033fopenalex-snapshot
Crystal structure prediction is changing from basic science to applied technology
inferred← citeshttps://doi.org/10.1039/c8fd00048dopenalex-snapshot
Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion
inferred← citeshttps://doi.org/10.1039/c8fd00066bopenalex-snapshot
First-principles stability ranking of molecular crystal polymorphs with the DFT+MBD approach
inferred← citeshttps://doi.org/10.1039/c8fd00067kopenalex-snapshot
Evolutionary niching in the GAtor genetic algorithm for molecular crystal structure prediction
inferred← citeshttps://doi.org/10.1039/c9cp03102bopenalex-snapshot
Cohesive properties of the crystalline phases of twenty proteinogenic α-aminoacids from first-principles calculations
inferred← citeshttps://doi.org/10.1039/c9ra02116gopenalex-snapshot
Solving the enigma of weak fluorine contacts in the solid state: a periodic DFT study of fluorinated organic crystals
inferred← citeshttps://doi.org/10.1039/c9sc05689kopenalex-snapshot
Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods
inferred← citeshttps://doi.org/10.1039/d0cp06063aopenalex-snapshot
What does graphitic carbon nitride really look like?
inferred← citeshttps://doi.org/10.1039/d0sm01342kopenalex-snapshot
Free-energy landscape of polymer-crystal polymorphism
inferred← citeshttps://doi.org/10.1039/d1ce00745aopenalex-snapshot
Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor
inferred← citeshttps://doi.org/10.1039/d2ce01594copenalex-snapshot
Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT
inferred← citeshttps://doi.org/10.1039/d2sc05997eopenalex-snapshot
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
inferred← citeshttps://doi.org/10.1039/d4cp02989eopenalex-snapshot
Application of modern artificial intelligence techniques in the development of organic molecular force fields
inferred← citeshttps://doi.org/10.1039/d4cp04578eopenalex-snapshot
Accelerating structure prediction of molecular crystals using actively trained moment tensor potential
inferred← citeshttps://doi.org/10.1039/d5sc06271copenalex-snapshot
From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms
inferred← citeshttps://doi.org/10.1063/1.4812819openalex-snapshot
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
inferred← citeshttps://doi.org/10.1063/1.4865104openalex-snapshot
Long-range correlation energy calculated from coupled atomic response functions
inferred← citeshttps://doi.org/10.1063/1.4885339openalex-snapshot
Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion
inferred← citeshttps://doi.org/10.1063/1.4903240openalex-snapshot
Many-body exchange-overlap interactions in rare gases and water
inferred← citeshttps://doi.org/10.1063/1.4960381openalex-snapshot
Insights into the spurious long-range nature of local rs-dependent non-local exchange-correlation kernels
inferred← citeshttps://doi.org/10.1063/1.4972810openalex-snapshot
Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework
inferred← citeshttps://doi.org/10.1063/1.5014038openalex-snapshot
Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation
inferred← citeshttps://doi.org/10.1063/1.5027553openalex-snapshot
On the possibility of singlet fission in crystalline quaterrylene
inferred← citeshttps://doi.org/10.1063/1.5046908openalex-snapshot
Towards hybrid density functional calculations of molecular crystals via fragment-based methods
inferred← citeshttps://doi.org/10.1063/1.5108829openalex-snapshot
Off-the-shelf DFT-DISPersion methods: Are they now “on-trend” for organic molecular crystals?
inferred← citeshttps://doi.org/10.1063/1.5120520openalex-snapshot
CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism
inferred← citeshttps://doi.org/10.1063/5.0010615openalex-snapshot
Ogre: A Python package for molecular crystal surface generation with applications to surface energy and crystal habit prediction
inferred← citeshttps://doi.org/10.1063/5.0088027openalex-snapshot
The interplay of intra- and intermolecular errors in modeling conformational polymorphs
inferred← citeshttps://doi.org/10.1063/5.0196232openalex-snapshot
Global machine learning potentials for molecular crystals
inferred← citeshttps://doi.org/10.1063/5.0207090openalex-snapshot
Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene
inferred← citeshttps://doi.org/10.1063/5.0285417openalex-snapshot
Nudged-elastic band calculations of polymorph transitions and solid-state reactions in molecular crystals
inferred← citeshttps://doi.org/10.1063/5.0319348openalex-snapshot
Multimer embedding for molecular crystals utilizing up to tetramer interactions
inferred← citeshttps://doi.org/10.1073/pnas.2111769119openalex-snapshot
A complete description of thermodynamic stabilities of molecular crystals
inferred← citeshttps://doi.org/10.1073/pnas.2216099120openalex-snapshot
Driving and characterizing nucleation of urea and glycine polymorphs in water
inferred← citeshttps://doi.org/10.1088/0953-8984/26/21/213202openalex-snapshot
Many-body van der Waals interactions in molecules and condensed matter
inferred← citeshttps://doi.org/10.1088/0953-8984/28/4/045201openalex-snapshot
Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation
inferred← citeshttps://doi.org/10.1103/f7yf-mxd5openalex-snapshot
Quantum Information Perspective on Many-Body Dispersive Forces
inferred← citeshttps://doi.org/10.1103/physrevlett.113.055701openalex-snapshot
Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
inferred← citeshttps://doi.org/10.1103/physrevlett.117.115702openalex-snapshot
Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol
inferred← citeshttps://doi.org/10.1103/physrevmaterials.2.055603openalex-snapshot
Thermal expansion in dispersion-bound molecular crystals
inferred← citeshttps://doi.org/10.1103/physrevmaterials.4.055601openalex-snapshot
Different bonding type along each crystallographic axis: Computational study of poly( p -phenylene terephthalamide)
inferred← citeshttps://doi.org/10.1103/revmodphys.88.045003openalex-snapshot
Materials perspective on Casimir and van der Waals interactions
inferred← citeshttps://doi.org/10.1107/s0108767313098693openalex-snapshot
Reliable modelling of stability and polymorphism of molecular crystals with many-body van der Waals interactions
inferred← citeshttps://doi.org/10.1107/s205225251701096xopenalex-snapshot
ζ-Glycine: insight into the mechanism of a polymorphic phase transition
inferred← citeshttps://doi.org/10.1107/s2052252519003014openalex-snapshot
X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems
inferred← citeshttps://doi.org/10.1107/s205252061303268xopenalex-snapshot
Assessing the performance of density functional theory in optimizing molecular crystal structure parameters
inferred← citeshttps://doi.org/10.1107/s2052520616007447openalex-snapshot
Report on the sixth blind test of organic crystal structure prediction methods
inferred← citeshttps://doi.org/10.1107/s2052520616007885openalex-snapshot
Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods
inferred← citeshttps://doi.org/10.1107/s2052520616009227openalex-snapshot
Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole
inferred← citeshttps://doi.org/10.1107/s2052520624002774openalex-snapshot
Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test
inferred← citeshttps://doi.org/10.1126/sciadv.aau3338openalex-snapshot
Reliable and practical computational description of molecular crystal polymorphs
inferred← citeshttps://doi.org/10.1146/annurev-chembioeng-060718-030256openalex-snapshot
Crystal Structure Prediction Methods for Organic Molecules: State of the Art
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Crystal Structure and Prediction
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Electronic Structure Modulation and Nonlinear Bandgap Evolution of (001) Surfaces in Layered 2d Apbi3 (A=Ma, Fa) Perovskites
inferred← citeshttps://doi.org/10.25205/2541-9447-2023-18-1-61-88openalex-snapshot
Evolution of the Electronic Structure and Elastic Properties of β-glycine under the Influence of External Hydrostatic Pressure: Quantum Chemical Modeling
inferred← citeshttps://doi.org/10.3390/computation6010007openalex-snapshot
Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory
inferred← citeshttps://doi.org/10.3390/cryst10020081openalex-snapshot
A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals
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Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials
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Quantum computational methodologies for the study of molecular crystals
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