My watch list
my.chemeurope.com  
Login  

104 Newest Publications about the topic theoretical chemistry

rss

You can refine your search further. Select from the filter options on the left to narrow down your results.

Density functional theory modeling of C–Au chemical bond formation in gold implanted polyethylene

19-Jan-2018 | Andrej Antušek; Martin Blaško; Miroslav Urban; Pavol Noga; Danilo Kisić; Miloš Nenadović; Davor Lončarević; Zlatko R ..., Physical Chemistry Chemical Physics, 2018

We have studied processes of gold ion implantation in polyethylene (PE) by theoretical chemistry methods. Car–Parrinello molecular dynamics (CPMD) simulations of collisions and following chemical kinetics considerations lead to the conclusion that chemical bonds between gold atoms and PE chains ...

more

Structural rationale for the chiral separation and migration order reversal of clenpenterol enantiomers in capillary electrophoresis using two different [small beta]-cyclodextrins

15-Jan-2018 | Antonio Salgado; Elene Tatunashvili; Ann Gogolashvili; Bezhan Chankvetadze; Federico Gago, Physical Chemistry Chemical Physics, 2018

NMR spectroscopy experiments, molecular dynamics simulations, and theoretical chemistry calculations provide insight into the structural and energetic determinants of the distinct binding of clenpenterol enantiomers to two cyclodextrins and the migration order reversal of their respective ...

more

Computational characterization of the mechanism for the light-driven catalytic trichloromethylation of acylpyridines

15-Jan-2018 | Victor M. Fernandez-Alvarez; Feliu Maseras, Organic & Biomolecular Chemistry, 2018

The computational characterization of the mechanism for complex reactions involving the photoactivation of transition metal compounds remains a challenge for theoretical chemistry. In this work we show how the application of DFT and ONIOM(DFT:MM) methods can characterize the photoinduced ...

more

Computational characterization of the mechanism for the light-driven catalytic trichloromethylation of acylpyridines

15-Jan-2018 | Victor M. Fernandez-Alvarez; Feliu Maseras, Organic & Biomolecular Chemistry, 2018

The computational characterization of the mechanism for complex reactions involving the photoactivation of transition metal compounds remains a challenge for theoretical chemistry. In this work we show how the application of DFT and ONIOM(DFT:MM) methods can characterize the photoinduced ...

more

Rational Density Functional Selection Using Game Theory

19-Dec-2017 | Suzanne McAnanama-Brereton; Mark P. Waller, Journal of Chemical Information and Modeling, 2017

Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric ...

more

Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization

11-Oct-2017 | Shuming Bai; Mario Barbatti, Journal of Chemical Theory and Computation, 2017

Photosensitized singlet oxygen generation occurring in a PS–O2 complex, where PS is a photosensitizer chromophore, is a weakly coupled intermolecular energy-transfer process, a still challenging problem for theoretical chemistry. To investigate the reaction rate directly from quantum-chemical ...

more

Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization

11-Oct-2017 | Shuming Bai; Mario Barbatti, Journal of Chemical Theory and Computation, 2017

Photosensitized singlet oxygen generation occurring in a PS–O2 complex, where PS is a photosensitizer chromophore, is a weakly coupled intermolecular energy-transfer process, a still challenging problem for theoretical chemistry. To investigate the reaction rate directly from quantum-chemical ...

more

Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?

25-Sep-2017 | Yinan Shu; Donald G. Truhlar, Journal of the American Chemical Society, 2017

Butadiene is the simplest polyene and has long served as a model system for many chemical and spectroscopic properties. However, this small molecule has presented significant challenges to theoretical chemistry. The 21Ag state, which is dark but photochemically important, is a prime source of ...

more

Are One-Electron Bonds Any Different from Standard Two-Electron Covalent Bonds?

08-Aug-2017 | David Wilian Oliveira de Sousa; Marco Antonio Chaer Nascimento, Accounts of Chemical Research, 2017

ConspectusThe nature of the chemical bond is perhaps the central subject in theoretical chemistry. Our understanding of the behavior of molecules developed amazingly in the last century, mostly with the rise of quantum mechanics (QM) and QM-based theories such as valence bond theory and molecular ...

more

Face-Dependent Solvent Adsorption: A Comparative Study on the Interfaces of HMX Crystal with Three Solvents

19-Jul-2017 | Yingzhe Liu; Weipeng Lai; Yiding Ma; Tao Yu; Ying Kang; Zhongxue Ge, Journal of Physical Chemistry B, 2017

To understand the crystal–solvent interfacial interactions on the molecular scale, the interfaces between three solvents, that is, acetone, γ-butyrolactone, and cyclohexanone, and three growth faces of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) crystal have been investigated with the aid of ...

more

Page 1 From 11
Subscribe to e-mail updates relating to your search

You will receive via e-mail the latest search results matching your search criteria. This service is free of charge and can be cancelled at any time.

Your browser is not current. Microsoft Internet Explorer 6.0 does not support some functions on Chemie.DE