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Search for publications relevant for "quantum chemical calculations"
quantum chemical calculations
Publication
Class
Person
Publication
Programmes
publication
Utilization of the quantum-chemical calculations for the study of the protonisation of phenylguanidine and 3-pyridylguanidine
2003 |
Faculty of Pharmacy in Hradec Králové
publication
Can the pH value of water solutions be estimated by quantum chemical calculations of small water clusters?(No. 194518)
2006 |
Faculty of Mathematics and Physics
publication
How strong can the bend be on a DNA helix from cisplatin? DFT and MP2 quantum chemical calculations of cisplatin-bridged DNA purine bases
2003 |
Publication without faculty affiliation
publication
Molecular structure and quantum chemical calculations 4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-thione
2019 |
Faculty of Science
publication
Dimerization of Acetic Acid in the Gas Phase-NMR Experiments and Quantum-Chemical Calculations
2020 |
Faculty of Mathematics and Physics
publication
Quantum-chemical calculations of model systems of interest in fullerene-based superconductivity
2003 |
Faculty of Science
publication
Quantum-chemical calculations of model systems of interest in fullerene-based superconductivity
2003 |
Faculty of Mathematics and Physics, First Faculty of Medicine
publication
Quantum-Chemical Calculations of the Metallofullerene Yields in the X@ C-74, L@C-74, and Z@C-82 Series
2015 |
Faculty of Science
publication
The Influence of a sugar-phosphate backbone on the cisplatin-bridged BpB´ models of DNA purine bases. Quantum chemical calculations of Pt(II) bonding characteristics
2004 |
Faculty of Mathematics and Physics
publication
Quantum Chemical Calculations of NMR Chemical Shifts in Phosphorylated Intrinsically Disordered Proteins
2019 |
Faculty of Pharmacy in Hradec Králové
publication
The (XH)2 Species (X=F through At) in the Groups of the Periodic System: MP2 and CCSD(T) Ab initio Quantum Chemical Calculations
1998 |
Faculty of Mathematics and Physics
publication
Tautomerism of azo dyes in the solid state studied by N-15, N-14, C-13 and H-1 NMR spectroscopy, X-ray diffraction and quantum-chemical calculations
2020 |
Faculty of Science, Central Library of Charles University
publication
The structure of metallo-DNA with consecutive thymine–HgII–thymine base pairs explains positive entropy for the metallo base pair formation
2013 |
Faculty of Mathematics and Physics
publication
Isoelectronic dimers ((XH3) (2), (YH2) (2), (YH2), (2), (ZH) (2), and (Rg) (2) in the groups of the periodic system - Ab- initio Quantum-chemical calculations.
1998 |
Faculty of Mathematics and Physics
publication
C60(OH)32 fullerenols: Calculated temperature-sensitive isomeric interplay
2022 |
Faculty of Science
publication
Spectroscopic and Computational Evidence of Intramolecular Au(I)DOT OPERATOR DOT OPERATOR DOT OPERATOR H+-N Hydrogen Bonding
2019 |
Faculty of Science, Central Library of Charles University
publication
Amino Acid Interaction (INTAA) web server
2017 |
Faculty of Science, Central Library of Charles University
publication
Y@C82 metallofullerene: calculated isomeric composition
2023 |
Faculty of Science
publication
Pr@C82 Metallofullerene: Calculated Isomeric Populations
2023 |
Faculty of Science
publication
Determination of the configuration in six-membered saturated heterocycles (N, P, S, Se) and their oxidation products using experimental and calculated NMR chemical shifts
2014 |
Faculty of Science, Central Library of Charles University
publication
Stereocontrolled synthesis of trans-eudesmanolides from (+)-hanphilline
2014 |
Faculty of Science
publication
Effect of Iodination on the Photophysics of the Laser Borane anti-B18H22: Generation of Efficient Photosensitizers of Oxygen
2019 |
Faculty of Science, Central Library of Charles University
publication
Binding of piano-stool Ru(II) complexes to DNA; QM/MM study
2012 |
Faculty of Mathematics and Physics
publication
Nonplanar Tertiary Amides in Rigid Chiral Tricyclic Dilactams. Peptide Group Distortions and Vibrational Optical Activity
2013 |
Faculty of Mathematics and Physics
publication
The effect of the zeolite pore size on the Lewis acid strength of extra-framework cations
2016 |
Faculty of Science, Central Library of Charles University
publication
Reactions of cisplatin and glycine in solution with constant pH: a computational study
2012 |
Faculty of Mathematics and Physics
publication
Comparison of hydration reactions for "piano-stool" RAPTA-B and [Ru(eta(6) - arene)(en)Cl](+) complexes: Density functional theory computational study
2011 |
Faculty of Mathematics and Physics
publication
Study on electronic properties, thermodynamic and kinetic parameters of the selected platinum(II) derivatives interacting with guanine
2017 |
Faculty of Mathematics and Physics
publication
Mechanism of the cis-[Pt(1R,2R-DACH)(H2O)(2)](2+) Intrastrand Binding to the Double-Stranded (pGpG)center dot(CpC) Dinucleotide in Aqueous Solution: A Computational DFT Study
2013 |
Faculty of Mathematics and Physics
publication
Sc2O@C78: Calculations of the yield ratio for two observed isomers
2017 |
Faculty of Science