Andrej Antalík

发表

Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen).

J. Pittner, L. Veis, Ö. Legeza, 2019, The Journal of chemical physics.

An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment.

J. Pittner, D. Nachtigallová, J. Tuček, 2018, Chemistry.

Drop coating deposition Raman spectroscopy of liposomes: role of cholesterol.

M. Procházka, E. Kočišová, Andrej Antalík, 2013, Chemistry and physics of lipids.

Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems.

P. Golub, L. Veis, J. Brabec, 2021, Journal of chemical theory and computation.

The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies.

Ali Alavi, Jiří Pittner, Libor Veis, 2018, Journal of chemical theory and computation.

Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer

Reinhold Schneider, Simen Kvaal, Andre Laestadius, 2018, Journal of chemical theory and computation.

Automatic selection of active spaces for strongly correlated systems using machine learning algorithms.

Pavlo Golub, Andrej Antalik, Libor Veis, 2020, 2011.14715.

Near-linear Scaling in DMRG-based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T).

Jan Brandejs, Jiří Pittner, Libor Veis, 2019, Journal of chemical theory and computation.

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions.

Frank Neese, Jiří Pittner, Libor Veis, 2016, The journal of physical chemistry letters.

Mutual information prediction for strongly correlated systems

P. Beran, P. Golub, J. Brabec, 2023, Chemical Physics Letters.

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

J. Pittner, D. Nachtigallová, P. Hobza, 2020, Physical chemistry chemical physics : PCCP.

SC1MC-2022: A database of transition metal complexes for training ML models to predict one-site entropies and mutual information

P. Beran, P. Golub, J. Brabec, 2021, 2101.06090.

On-Surface Hydrogenation of Buckybowls: From Curved Aromatic Molecules to Planar Non-Kekulé Aromatic Hydrocarbons.

P. Jelínek, D. Nachtigallová, L. Veis, 2020, ACS nano.

Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions.

Frank Neese, Jiří Pittner, Libor Veis, 2017, Journal of Physical Chemistry Letters.