вторник, 10 сентября 2024 г.

QSPR prediction of the acidities of carboxylic acids and phenols with different approaches

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We have submitted a manuscript at Molecular Physics (DOI 10.1080/00268976.2024.2396535). Abstract: For 21 carboxylic acids and 14 phenols,...
среда, 16 ноября 2022 г.

Using Quantum Chemistry for Interpreting the IR Spectra of Chemisorbed Gases

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Our paper: Computations of IR spectra of some transition metal carbonyls and model clusters of nickel oxide with carbon monoxide. Journal of...
пятница, 22 июля 2022 г.

About this blog

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The aim of this blog is to promote the development of computation chemistry, at least to a small extent. Besides that, let me introduc...
2 комментария:
понедельник, 17 сентября 2018 г.

The importance of the Gallery page of Chemcraft website

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  Several times some people wrote to me that they had been using Chemcraft during several years, and only after that they found some Che...
7 комментариев:
вторник, 5 июня 2018 г.

Structural properties of nematic Schiff bases and prediction of their thermal stability by polarizability anisotropy computed via DFT

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  My PhD dissertation (“candidate”) was devoted mostly to the prediction of thermal stability of some liquid crystals (nematic Schiff ...
суббота, 24 июня 2017 г.

The basics of high-accuracy ab initio computations (Feller–Peterson–Dixon method)

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  For performing high-level ab initio computations (implying the usage of post-HF methods), three cornerstones must be taken into account...
1 комментарий:
воскресенье, 20 ноября 2016 г.

Integration of Chemcraft with programs such as Excel, Origin, etc.

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  Sometimes users ask us to implement a feature like plotting multiple spectra (from different files) in a single graph. We do not pla...