Lattice energy ≈ Lattice energy
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Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids Open
A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob’s ladder of density functional theory are tested (with and without a dispersion correction term) for the calculation of the latt…
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Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures Open
Using four different benchmark sets of molecular crystals, we establish the level of confidence for lattice energies estimated using CE-B3LYP model energies and experimental crystal structures. [ IUCrJ 2017 , 4 , 575 - 587 10.1107/S2052252…
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Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics Open
Significance Local exchange−correlation functionals, which depend on the local spin densities, their gradients, and the local spin-specific kinetic energy densities, have been widely used for electronic structure calculations in both chemi…
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Usage of P–V–L bond theory in studying the structural/property regulation of microwave dielectric ceramics: a review Open
Combined with bond traits, such as ionicity, susceptibility and lattice energy obtainedviaP–V–L bond theory, and far-infrared reflectance spectroscopy, intrinsic structural effects on microwave dielectric properties can be specifically eva…
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Stabilizing the Oxygen Lattice and Reversible Oxygen Redox Chemistry through Structural Dimensionality in Lithium‐Rich Cathode Oxides Open
Lattice‐oxygen redox (l‐OR) has become an essential companion to the traditional transition‐metal (TM) redox charge compensation to achieve high capacity in Li‐rich cathode oxides. However, the understanding of l‐OR chemistry remains elusi…
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Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking Open
Accurate and rapid calculation of protein-small molecule interaction free energies is critical for computational drug discovery. Because of the large chemical space spanned by drug-like molecules, classical force fields contain thousands o…
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Collective Molecular Mechanisms in the CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> Dissolution by Liquid Water Open
The origin of the dissolution of methylammonium lead trihalide (MAPI) crystals in liquid water is clarified by finite-temperature molecular dynamics by developing a MYP-based force field (MYP1) for water-MAPI systems. A thermally activated…
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Machine learning the magnetocaloric effect in manganites from compositions and structural parameters Open
Solid-state refrigeration techniques have drawn increasing attention due to their potential for improving the energy efficiency of refrigeration and temperature-control systems without using harmful gas as in conventional gas compression t…
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Influence of Solvent Composition on the Crystal Morphology and Structure of <i>p</i>-Aminobenzoic Acid Crystallized from Mixed Ethanol and Nitromethane Solutions Open
The crystallization of α-p-aminobenzoic acid (pABA) from mixed solutions in ethanol (EtOH) and nitromethane (NMe) is reported. From solutions with compositions >60 wt % NMe, the known α-polymorph of pABA appears. In contrast, crystals prep…
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Rotational Dynamics of Diazabicyclo[2.2.2]octane in Isomorphous Halogen-Bonded Co-crystals: Entropic and Enthalpic Effects Open
Based on rotational dynamics measurements carried out with isomorphic co-crystals formed by halogen-bonding (XB) between tritylacetylene halides (TrX) and diazabicyclo[2.2.2]octane (dabco), we were able to distinguish the sources of the en…
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Successful Computationally Directed Templating of Metastable Pharmaceutical Polymorphs Open
A strategy of using crystal structure prediction (CSP) methods to determine which, if any, isostructural template could facilitate the first crystallization of a predicted polymorph by vapor deposition is extended to the fenamate family. M…
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Revised values for the X23 benchmark set of molecular crystals Open
A revised reference value set for molecular crystals: X23b; new cell volumes and lattice energies including volumetric expansion due to zero-point energy and thermal effects.
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Electronic structure, optical property and improved stability of mixed halide perovskite CH$_3$NH$_3$Pb(I$_{1-x}$Br$_x$)$_3$ by virtual crystal approximation within DFT Open
We investigate the structural, electronic and optical properties of mixed bromide-iodide lead perovskite solar cell CH$_3$NH$_3$Pb(I$_{1-x}$Br$_x$)$_3$ by means of the virtual crystal approximation (VCA) within density functional theory (D…
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Building Blocks of Crystal Engineering: A Large-Database Study of the Intermolecular Approach between C–H Donor Groups and O, N, Cl, or F Acceptors in Organic Crystals Open
The nature of CH···X interactions in organic crystals, with X being an electronegative atom, has been the subject of extensive consideration with sometimes contradictory results and ensuing opinions. We perform statistical analysis on larg…
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Solution-Grown Sodium Bismuth Dichalcogenides: Toward Earth-Abundant, Biocompatible Semiconductors Open
Many technologically relevant semiconductors contain toxic, heavily regulated (Cd, Pb, As), or relatively scarce (Li, In) elements and often require high manufacturing costs. We report a facile, general, low-temperature, and size tunable (…
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Virtual Cocrystal Screening Methods as Tools to Understand the Formation of Pharmaceutical Cocrystals—A Case Study of Linezolid, a Wide-Range Antibacterial Drug Open
Experimental mechanochemical screening of cocrystals with linezolid (LIN) resulted in the formation of six new crystal phases, including three neat cocrystals and three cocrystal hydrates, in addition to seven previously described cocrysta…
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Ion exchange for halide perovskite: From nanocrystal to bulk materials Open
Halide perovskite, an ionic semiconductor, with the typically structural composition of ABX 3 has become the extremely popular star in optoelectronics due to its superior photophysical properties and easily solution processing. In comparis…
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Effects of oxygen vacancy on bond ionicity, lattice energy, and microwave dielectric properties of CeO <sub>2</sub> ceramics with Yb <sup>3+</sup> substitution Open
Novel YbxCe1−xO2−0.5x (x = 0–0.8) ceramics, designed by replacing Ce4+ with Yb3+ ions were prepared by conventional oxide reaction, and the structural stability of the cubic fluorite structure was assessed using lattice energy and ionic pr…
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Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding Open
Accurate prediction of structure and stability of molecular crystals is crucial in materials science and requires reliable modeling of long-range dispersion interactions. Semiempirical electronic structure methods are computationally more …
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XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy Open
A new implementation of the XDM dispersion model within FHI-aims allows efficient use of XDM-corrected hybrid functionals, found to be the most accurate DFT methods for molecular crystal lattice energies to date.
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Facts and Factors in the Formation and Stability of Binary Crystals Open
Despite significant ongoing experimental and computational efforts, factors involved in the choice between homomolecular and heteromolecular recognition remain elusive. Here, a large-database study of cohesive energy and intermolecular non…
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Solving the enigma of weak fluorine contacts in the solid state: a periodic DFT study of fluorinated organic crystals Open
The nature and strength of weak C–H⋯F–C and C–F⋯F–C interactions and their role in organofluorine molecular crystals were studied using periodic DFT coupled with CSD data mining and experimental sublimation enthalpies.
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Systematic Finite-Temperature Reduction of Crystal Energy Landscapes Open
Crystal structure prediction methods are prone to overestimate the number of potential polymorphs of organic molecules. In this work, we aim to reduce the overprediction by systematically applying molecular dynamics simulations and biased …
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<i>Pixel</i> calculations using <i>Orca</i> or <i>GAUSSIAN</i> for electron density automated within the <i>Oscail</i> package Open
Many discussions of the intermolecular interactions in crystal structures concentrate almost exclusively on an analysis of hydrogen bonding. A simple analysis of atom–atom distances is all that is required to detect and analyse hydrogen bo…
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The Polymorphs of ROY: A Computational Study of Lattice Energies and Conformational Energy Differences* Open
The remarkable structural diversity observed in polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (commonly known as ROY) challenges computational attempts to predict or rationalize their relative stability. This mode…
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Efficient Screening for Ternary Molecular Ionic Cocrystals Using a Complementary Mechanosynthesis and Computational Structure Prediction Approach Open
The discovery of molecular ionic cocrystals (ICCs) of active pharmaceutical ingredients (APIs) widens the opportunities for optimizing the physicochemical properties of APIs whilst facilitating the delivery of multiple therapeutic agents. …
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Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation Open
Periodic DFTB3-D3 calculations allow the refinement of molecular conformations within crystal structures and estimates of phonons for flexible pharmaceutical molecules.
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Diels–Alder Reactions of Furans with Itaconic Anhydride: Overcoming Unfavorable Thermodynamics Open
Unfavorable thermodynamics often render furans reluctant to engage in high-yielding Diels-Alder (DA) cycloaddition reactions. Here, we report the highly efficient conversion of the biosourced reactants itaconic anhydride (IA) and furfuryl …
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Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder Open
The molecular and solid-state structure of azulene both raise fundamental questions. Therefore, the disordered crystal structure of azulene was re-refined with invariom non-spherical atomic scattering factors from new single-crystal X-ray …
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Why Do Hydrates (Solvates) Form in Small Neutral Organic Molecules? Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine Open
Computational methods were used to generate and explore the crystal structure landscapes of the two alkaloids strychnine and brucine. The computed structures were analyzed and rationalized by correlating the modelling results to a rich poo…