- A computationally feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems2008 | Faculty of Mathematics and Physics
- Investigation of the benzene-naphthalene and naphthalene-naphthalene potential energy surfaces: DFT/CCSD(T) correction scheme2008 | Faculty of Science, Central Library of Charles University
- Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme (Article No. 114102)2008 | Faculty of Mathematics and Physics
- Intermolecular interactions in the (CO2)2, N2-CO2 and CO-CO2 complexes2004 | Faculty of Science
- Combining rule for interaction energies of the (CO2)2, (N2)2 and CO-N2 complexes2003 | Faculty of Science
- MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration2013 | Faculty of Science
- Physical nature of silane...carbene dimers revealed by state-of-the-art ab initio calculations2019 | Faculty of Mathematics and Physics
- Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF2010 | Faculty of Science, Central Library of Charles University
- The (XH)2 Species (X=F through At) in the Groups of the Periodic System: MP2 and CCSD(T) Ab initio Quantum Chemical Calculations1998 | Faculty of Mathematics and Physics
- Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study2013 | Faculty of Mathematics and Physics
- Representative Amino Acid Side-Chain Interactions in Protein-DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems2015 | Faculty of Science
- Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts2021 | Faculty of Science
- A comparison of ab initio quantum-mechanical and experimental D-0 binding energies of eleven H-bonded and eleven dispersion-bound complexes2015 | Faculty of Science
- Domain-Based Local Pair Natural Orbital Version of Mukherjee's State-Specific Coupled Cluster Method2018 | Faculty of Science, Central Library of Charles University
- Theoretical Aspects of Hydrolysis of Peptide Bonds by Zinc Metalloenzymes2013 | Faculty of Science
- Palladium clusters on graphene support: An ab initio study2016 | Faculty of Science, Central Library of Charles University
- On a simple way to calculate electronic resonances for polyatomic molecules2015 | Faculty of Mathematics and Physics
- Redox Potentials for Tetraplatin, Satraplatin, Its Derivatives, and Ascorbic Acid: A Computational Study2018 | Faculty of Mathematics and Physics
- Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode2011 | Faculty of Science, Central Library of Charles University
- The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies2018 | Faculty of Mathematics and Physics
- Assessment of random phase approximation with different exchange-correlation functionals for description of binding energies of molecular solids2023 | Faculty of Mathematics and Physics
- Formation of chelate structure between His-Met dipeptide and diaqua-cisplatin complex; DFT/PCM computational study2018 | Faculty of Mathematics and Physics
- Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design2020 | Faculty of Science
- Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene2009 | Faculty of Mathematics and Physics
- Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage2021 | Faculty of Mathematics and Physics
- Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes2011 | Faculty of Science, Central Library of Charles University
- Reaching high precision of binding energies in molecular solids using quantum chemistry methods2021 | Faculty of Mathematics and Physics
- Noncovalent Interactions in Specific Recognition Motifs of Protein-DNA Complexes2017 | Faculty of Science
- On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds2012 | Faculty of Science
- Aurophilic Interactions in [(L)AuCl]...[(L')AuCl] Dimers: Calibration by Experiment and Theory2018 | Faculty of Science, Central Library of Charles University