Beran Group

The Beran group uses computational quantum chemistry methods to understand and predict chemistry in complex systems.

[Chemical Science @ChemicalScience]

In our latest #ChemSciPicks, @Beran_Group & @MSE_Imperial present the first crystal energy landscape for ROY that agrees well with experiment, demonstrating the value of high-accuracy crystal structure prediction for solid-form screening 👉 https://t.co/McuX1NnTmD

[Beran Group @Beran_Group]

This follows up on the Chemical Science paper we published earlier this year on conformational polymorphs. Both show how correlated wave function methods can improve energy rankings considerably. https://t.co/C2oVzQSDO5

[Beran Group @Beran_Group]

Chandler's paper on the DFT problems for conformational energies in organic crystals was selected as an ACS Editor's Choice article: https://t.co/XNEWXROPHF

[Beran Group @Beran_Group]

With Martin Dracinsky, we've found a very simple way to improve the accuracy of GIPAW chemical shift predictions significantly. https://t.co/g50CvBnsnz

[Beran Group @Beran_Group]

Molecular crystal sublimation pressures are really tough to predict correctly, but high-accuracy methods are getting closer. https://t.co/WfyRa2lUl7

[Beran Group @Beran_Group]

Contrary to conventional wisdom we demonstrate how the ASPC predictor benefits from incorporating an extended history. For the AMOEBA force field this extended ASPC predictor improves energetic stability in MD simulations by an order of magnitude. See https://t.co/t2CvyjYLbe

[Beran Group @Beran_Group]

While the vast majority of molecular crystal #polymorphs occur within a fairly small energy window, the crystal-to-crystal photodimerization of 9-tBu-anthracene traps a long-lived, exceptionally metastable form. See our latest paper in @CrystEngComm. https://t.co/Ld6qXQzLjc

[Beran Group @Beran_Group]

Check out our recent paper! We explore the use of fragment-based electronic structure approaches to predict chemical shielding anisotropy tensors accurately. https://t.co/0lBlU1Rw7N

[Beran Group @Beran_Group]

MP2D is an accurate dispersion correction for MP2 with trivial computational cost. Works for inter- and intramolecular interactions. Analytic gradients available. https://t.co/sIjJLgtX9j

[Beran Group @Beran_Group]

Massively Parallel Implementation of Divide-and-Conquer Jacobi Iterations Using Particle-Mesh Ewald for Force Field Polarization #HPC #compchem https://t.co/1B5192zEgY

[Beran Group @Beran_Group]

Methanol polymorphs predicted with unprecedented accuracy https://t.co/BYGtDIl21t

[Beran Group @Beran_Group]

The Beran group was present for the 3rd annual SoCal TheoChem conference.
With 4 posters and Dr. Gregory Beran giving a talk we put on a good showing.
#SoCalTheoChem

[Beran Group @Beran_Group]

Our polymorph phase diagram prediction work in Chemical Science was recently highlighted: https://t.co/x1y2gb8a0i

[Chemical Science @ChemicalScience]

Today's #ChemSciPicks: Predicting the polymorph phase diagram for crystalline methanol by Gregory Beran! This fantastic work takes us closer to quantum chemistry accurately predicting crystal forms experimentally @UCR_ScienceNews @VSCHT Read the article https://t.co/BewTwEzuPu