Crystal polymorphism in oxalyl dihydrazide: Is empirical DFT-D accurate enough?
Crystalline oxalyl dihydrazide has five experimentally known polymorphs whose energetics
are governed by subtle balances between intra-and intermolecular interactions, providing a …
are governed by subtle balances between intra-and intermolecular interactions, providing a …
Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation
The molecular crystal of oxalyl dihydrazide differentiates into five polymorphs that are
governed by inter-and intramolecular hydrogen bonds. The complex mixture of such …
governed by inter-and intramolecular hydrogen bonds. The complex mixture of such …
Improving density functional theory for crystal polymorph energetics
We show that the quality of density functional theory (DFT) predictions for the relative
stabilities of polymorphs of crystalline para-diiodobenzene (PDIB) is dramatically improved …
stabilities of polymorphs of crystalline para-diiodobenzene (PDIB) is dramatically improved …
Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods
C Greenwell, JL McKinley, P Zhang, Q Zeng, G Sun… - Chemical …, 2020 - pubs.rsc.org
Molecular crystal structure prediction is increasingly being applied to study the solid form
landscapes of larger, more flexible pharmaceutical molecules. Despite many successes in …
landscapes of larger, more flexible pharmaceutical molecules. Despite many successes in …
Accurate and robust molecular crystal modeling using fragment-based electronic structure methods
Accurately modeling molecular crystal polymorphism requires careful treatment of diverse
intra-and intermolecular interactions which can be difficult to achieve without the use of high …
intra-and intermolecular interactions which can be difficult to achieve without the use of high …
Understanding molecular crystals with dispersion-inclusive density functional theory: pairwise corrections and beyond
L Kronik, A Tkatchenko - Accounts of chemical research, 2014 - ACS Publications
Conspectus Molecular crystals are ubiquitous in many areas of science and engineering,
including biology and medicine. Until recently, our ability to understand and predict their …
including biology and medicine. Until recently, our ability to understand and predict their …
Benchmarking calculated lattice parameters and energies of molecular crystals using van der Waals density functionals
The development of new functionals and methods to accurately describe van der Waals
forces in density functional theory (DFT) has become popular in recent years, with the vast …
forces in density functional theory (DFT) has become popular in recent years, with the vast …
Structure and stability of molecular crystals with many-body dispersion-inclusive density functional tight binding
Accurate prediction of structure and stability of molecular crystals is crucial in materials
science and requires reliable modeling of long-range dispersion interactions. Semiempirical …
science and requires reliable modeling of long-range dispersion interactions. Semiempirical …
Modeling the interplay of inter-and intramolecular hydrogen bonding in conformational polymorphs
PG Karamertzanis, GM Day, GWA Welch… - The Journal of …, 2008 - pubs.aip.org
The predicted stability differences of the conformational polymorphs of oxalyl dihydrazide
and ortho-acetamidobenzamide are unrealistically large when the modeling of …
and ortho-acetamidobenzamide are unrealistically large when the modeling of …
Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller–Plesset 2, dispersion-corrected density functional, and …
A comparative analysis of the intermolecular energy for a data set including 60 molecular
crystals with a large variety of functional groups has been carried out using three different …
crystals with a large variety of functional groups has been carried out using three different …