A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems …
We propose a novel, special purpose semiempirical tight binding (TB) method for the
calculation of structures, vibrational frequencies, and noncovalent interactions of large …
calculation of structures, vibrational frequencies, and noncovalent interactions of large …
Crystal structure prediction methods for organic molecules: State of the art
DH Bowskill, IJ Sugden… - Annual Review of …, 2021 - annualreviews.org
The prediction of the crystal structures that a given organic molecule is likely to form is an
important theoretical problem of significant interest for the pharmaceutical and agrochemical …
important theoretical problem of significant interest for the pharmaceutical and agrochemical …
B97-3c: A revised low-cost variant of the B97-D density functional method
A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
Simplified DFT methods for consistent structures and energies of large systems
E Caldeweyher, JG Brandenburg - Journal of Physics …, 2018 - iopscience.iop.org
Kohn–Sham density functional theory (DFT) is routinely used for the fast electronic structure
computation of large systems and will most likely continue to be the method of choice for the …
computation of large systems and will most likely continue to be the method of choice for the …
Reliable and practical computational description of molecular crystal polymorphs
Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield
profound insight into drug development in terms of the existence and likelihood of late …
profound insight into drug development in terms of the existence and likelihood of late …
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
Molecular crystals are important for many applications, including energetic materials,
organic semiconductors, and the development and commercialization of pharmaceuticals …
organic semiconductors, and the development and commercialization of pharmaceuticals …
Reliable crystal structure predictions from first principles
An inexpensive and reliable method for molecular crystal structure predictions (CSPs) has
been developed. The new CSP protocol starts from a two-dimensional graph of crystal's …
been developed. The new CSP protocol starts from a two-dimensional graph of crystal's …
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
Coumarin, a simple, commodity chemical isolated from beans in 1820, has, to date, only
yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown …
yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown …
Accuracy and reproducibility in crystal structure prediction: the curious case of ROY
We present the results of a new crystal structure prediction of ROY performed with the
GRACE program, including the first wide search for Z′= 2 structures. In addition, we present …
GRACE program, including the first wide search for Z′= 2 structures. In addition, we present …
Revised values for the X23 benchmark set of molecular crystals
We present revised reference values for cell volumes and lattice energies for the widely
used X23 benchmark set of molecular crystals by including the effect of thermal expansion …
used X23 benchmark set of molecular crystals by including the effect of thermal expansion …