Zainteresowania

• molecular dynamics
• cc
• dft
• hydrogen bond
• density functional theory
• hydrogen bonds
• quantum chemistry
• atoms in molecules
• cpmd
• general chemistry

Dyscyplina naukowa

• nauki chemiczne

Najnowsze publikacje

• Heterobimetallic 21,23-dimetallaporphyrin: activation of metal–metal interactions within the porphyrinoid macrocycle
• A new mixed-valence Cu^I/Cu^II three-dimensional coordination polymer constructed with an N,O-donor ligand generated via solvothermal synthesis: structural features and magnetic properties.
• Exploring the Dynamical Nature of Intermolecular Hydrogen Bonds in Benzamide, Quinoline and Benzoic Acid Derivatives
• Sensitivity of intra- and intermolecular interactions of benzo[h]quinoline from Car–Parrinello molecular dynamics and electronic structure inspection.
• Static and Dynamical Quantum Studies of CX₃-AlX₂ and CSiX₃-BX₂ (X = F, Cl, Br) Complexes with Hydrocyanic Acid: Unusual Behavior of Strong π-Hole at Triel Center
• Exploring intra- and intermolecular interactions in selected N-oxides : the role of hydrogen bonds.
• Revealing Intra- and Intermolecular Interactions Determining Physico-Chemical Features of Selected Quinolone Carboxylic Acid Derivatives
• Unraveling the Nature of Hydrogen Bonds of “Proton Sponges” Based on Car-Parrinello and Metadynamics Approaches
• Renewed spectroscopic and theoretical research of hydrogen bonding in ascorbic acid
• Biological evaluation and molecular docking studies of novel 1,3,4-oxadiazole derivatives of 4,6-dimethyl-2-sulfanylpyridine-3-carboxamide.
• Naphthazarin derivatives in the light of intra- and intermolecular forces.
• Inter- vs. Intra-Molecular Hydrogen Bond in Complexes of Nitrophthalic Acids with Pyridine
• Competition of intra- and intermolecular forces in anthraquinone and its selected derivatives.
• Role of Non-Covalent Interactions in Carbonic Anhydrase I—Topiramate Complex Based on QM/MM approach
• How substitution combines with non-covalent interactions to modulate 1,4-naphthoquinone and its derivatives molecular features : multifactor studies.
• Comprehensive Empirical Model of Substitution—Influence on Hydrogen Bonding in Aromatic Schiff Bases
• Intermolecular interactions and spectroscopic signatures of the hydrogen-bonded system—n-octanol in experimental and theoretical studies.
• Inside Out Approach to Rotator State in Hydrogen-Bonded System — Experimental and Theoretical Cross-Examination in n-Octanol.
• Non-covalent forces in Naphthazarin—cooperativity or competition in the light of theoretical approaches.
• Inter- vs. intramolecular hydrogen bond patterns and proton dynamics in nitrophthalic acid associates.