Accurate ab initio thermochemistry of the Groups 10–12 difluorides, dichlorides, oxides and sulfides
Literature-available experimental and theoretical total atomization energies and enthalpies
of formation (at 0 and 298 K) of the Groups 10–12 transition metal difluorides, dichlorides …
of formation (at 0 and 298 K) of the Groups 10–12 transition metal difluorides, dichlorides …
Metal-organic chemical vapor deposition precursors: Diagnostic check for volatilization thermodynamics of scandium (III) β-diketonates
AM Makarenko, DH Zaitsau, KV Zherikova - Coatings, 2023 - mdpi.com
Scandium complexes with β-diketonate ligands are valuable precursors for the metal–
organic chemical vapor deposition (MOCVD) of scandia based materials, but data on their …
organic chemical vapor deposition (MOCVD) of scandia based materials, but data on their …
Ni, Cu, Zn, Pd, Ag and Cd Tetraphenylporphyrin Ab Initio Thermochemistry: Enthalpy of Formation of ZnTPP Revisited
Groups 10–12 metalloporphyrins have been recognized for their numerous properties
essential for the development of new sensing materials. In this work, accurate gas–phase …
essential for the development of new sensing materials. In this work, accurate gas–phase …
Quantum chemistry and pharmacy: diagnostic check of the thermochemistry of ibuprofen
VN Emel'yanenko, KV Zherikova… - ChemPhysChem, 2024 - Wiley Online Library
The thermodynamic data on ibuprofen available in the literature shows that the disarray of
experimental results is unacceptable for this very important drug. The data on ibuprofens …
experimental results is unacceptable for this very important drug. The data on ibuprofens …
Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C32) Polycyclic Aromatic Hydrocarbons
In this work, an efficient and generally applicable scheme for the automatic generation of the
minimal set of independent model reactions to be used for the calculation of enthalpies of …
minimal set of independent model reactions to be used for the calculation of enthalpies of …
Predicting the Thermodynamic Characteristics of New Products of N, N-Dimethylhydrazine Transformation in the Gas Phase
AE Karnaeva, IV Minenkova, OI Grinevich… - Russian Journal of …, 2024 - Springer
Thermodynamic characteristics are calculated for new products of the transformation of N, N‑
dimethylhydrazine, the values of which can be used to reliably identify these compounds …
dimethylhydrazine, the values of which can be used to reliably identify these compounds …