scholarly journals On the protonation of water

2014 ◽  
Vol 5 (8) ◽  
pp. 3057-3063 ◽  
Author(s):  
A. Bodi ◽  
J. Csontos ◽  
M. Kállay ◽  
S. Borkar ◽  
B. Sztáray
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Proton Affinity ◽  
Quantum Chemical ◽  
State Of The Art ◽  
Water Dimer ◽  
Thermochemical Cycle ◽  
Dissociative Photoionization

Dissociative photoionization onsets of water and water dimer, measured by Imaging Photoelectron Photoion Coincidence (iPEPICO) Spectroscopy, are used in a floating thermochemical cycle to determine the proton affinity of water with unprecedented accuracy, as confirmed by state-of-the-artab initioquantum-chemical calculations.

Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations

2020 ◽  
Vol 16 (2) ◽  
pp. 93-103 ◽  
Author(s):  
Piotr Kawczak ◽  
Leszek Bober ◽  
Tomasz Bączek
Keyword(s):  
Biological Activity ◽  
Nucleic Acids ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structural Parameters ◽  
Principal Component ◽  
Polarizable Continuum Model ◽  
Activity Data ◽  
Qsar Models

Background: Pharmacological and physicochemical classification of bases’ selected analogues of nucleic acids is proposed in the study. Objective: Structural parameters received by the PCM (Polarizable Continuum Model) with several types of calculation methods for the structures in vacuo and in the aquatic environment together with the huge set of extra molecular descriptors obtained by the professional software and literature values of biological activity were used to search the relationships. Methods: Principal Component Analysis (PCA) together with Factor Analysis (FA) and Multiple Linear Regressions (MLR) as the types of the chemometric approach based on semi-empirical ab initio molecular modeling studies were performed. Results: The equations with statistically significant descriptors were proposed to demonstrate both the common and differentiating characteristics of the bases' analogues of nucleic acids based on the quantum chemical calculations and biological activity data. Conclusion: The obtained QSAR models can be used for predicting and explaining the activity of studied molecules.

Theoretical analysis of means of preventing Si–C bond cleavage during polycondensation of organosilanes to organosilicas

2021 ◽  
Author(s):  
Soichi Shirai ◽  
Shinji Inagaki
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Bond Cleavage ◽  
Model Compounds ◽  
Analysis Of Means

Practical strategies for suppressing Si–C cleavage during the polycondensation of organosilanes were presented based on ab initio quantum chemical calculations of model compounds.

Ab initio quantum-chemical calculations of the energies and structures of 1,2-acetylenedithiol isomers

2009 ◽  
Vol 50 (2) ◽  
pp. 195-200 ◽  
Author(s):  
Yu. V. Frolov ◽  
A. V. Vashchenko ◽  
A. G. Mal’kina ◽  
B. A. Trofimov
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

scholarly journals Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes

2020 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Software Package ◽  
Geometry Optimization ◽  
Theoretical Data ◽  
Basis Set ◽  
Chemical Calculation ◽  
Custom Made

<p>This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from <i>ab initio</i> geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</p>

Multiple emissions of benzil at room temperature and 77 K and their assignments from ab initio quantum chemical calculations

2011 ◽  
Vol 134 (4) ◽  
pp. 044535 ◽  
Author(s):  
Bhaswati Bhattacharya ◽  
Barnali Jana ◽  
Debosreeta Bose ◽  
Nitin Chattopadhyay
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature
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