Vedoucí skupiny

Pavel Hobza

Kontakty

Skupina

Všechny publikace

Nedávné publikace

Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods

J. Fanfrlík A. Pecina J. Řezáč M. Lepšík

M. B. Sárosi

D. Hnyk

P. Hobza

ChemPhysChem 2020: Early View

SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design

A. Pecina S. M. Eyrilmez C. Köprülüoglu V. Miriyala M. Lepšík J. Fanfrlík J. Řezáč P. Hobza

ChemPlusChem 2020: Early View

Mechanical force-induced manipulation of electronic conductance in a spin-crossover complex: a simple approach to molecular electronics

A. Sarmah P. Hobza

Nanoscale Advances 2 (7): 2907-2913 (2020)

Ground state of the Fe(II)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study

A. Antalík

D. Nachtigallová R. Lo

M. Matoušek

J. Lang

Ö. Legeza

J. Pittner

P. Hobza

L. Veis

Physical Chemistry Chemical Physics 22 (30): 17033-17037 (2020)