Double-Hybrid Density Functionals Free of Dispersion and Counterpoise Corrections for Non-Covalent Interactions

2014 ◽  
Vol 118 (17) ◽  
pp. 3175-3182 ◽  
Author(s):  
Feng Yu
Keyword(s):  
Density Functionals ◽  
Counterpoise Corrections ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Assessment of density functionals and paucity of non-covalent interactions in aminoylyne complexes of molybdenum and tungsten [(η5-C5H5)(CO)2MEN(SiMe3)(R)] (E = Si, Ge, Sn, Pb): a dispersion-corrected DFT study

2014 ◽  
Vol 43 (26) ◽  
pp. 9955-9967 ◽  
Author(s):  
Krishna K. Pandey ◽  
Pankaj Patidar ◽  
Pankaj K. Bariya ◽  
Sunil K. Patidar ◽  
Ravi Vishwakarma
Keyword(s):  
Dft Study ◽  
Density Functionals ◽  
Dispersion Interactions ◽  
Bonding Analysis ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
And Tungsten

Geometries, bonding analysis and dispersion interactions in aminoylyne complexes of molybdenum and tungsten have been investigated using different density functionals.

scholarly journals Assessing in Silico Models and Methods for Non-Covalent Interactions between Graphene and Small Molecules

2021 ◽  
Author(s):  
Christopher Ehlert ◽  
Anna Piras ◽  
Ganna Gryn'ova
Keyword(s):  
Density Functionals ◽  
Experimental Adsorption ◽  
Surface Models ◽  
Extrapolation Scheme ◽  
Non Covalent Interactions ◽  
Adsorption Energies ◽  
In Silico Models ◽  
Low Coverage ◽  
Jacob's Ladder ◽  
Covalent Interactions

<p><a>Designing and optimising graphene-based gas sensors, which involve physisorption of analytes on the sensor surface, requires theoretical insights into the strength and nature of such non-covalent interactions. This modelling entails constructing appropriate atomistic representations for an infinite graphene sheet and its complex with the analyte, then selecting accurate yet affordable methods for geometry optimisations and energy computations. In this work, density functionals from the 2<sup>nd</sup> to 5<sup>th</sup> rungs of Jacob’s ladder, coupled cluster theory, and symmetry-adapted perturbation theory in conjunction with a range of surface models, from benzene to the periodic system, were tested for their ability to reproduce experimental adsorption energies of CO<sub>2</sub> on graphene in a low-coverage regime. The best agreement with the reference computations was found for global and double hybrid density functionals, while experimental adsorption energies were reproduced within chemical accuracy by extrapolating the SAPT0//DSD-BLYP-D3 interaction energies from finite clusters to infinity</a>. This simple yet powerful extrapolation scheme effectively removes size dependence from the data obtained using finite cluster models, and the latter can be treated at more sophisticated levels of theory relative to periodic systems.</p>

scholarly journals Assessing in Silico Models and Methods for Non-Covalent Interactions between Graphene and Small Molecules

2021 ◽  
Author(s):  
Christopher Ehlert ◽  
Anna Piras ◽  
Ganna Gryn'ova
Keyword(s):  
Density Functionals ◽  
Experimental Adsorption ◽  
Surface Models ◽  
Extrapolation Scheme ◽  
Non Covalent Interactions ◽  
Adsorption Energies ◽  
In Silico Models ◽  
Low Coverage ◽  
Jacob's Ladder ◽  
Covalent Interactions

<p><a>Designing and optimising graphene-based gas sensors, which involve physisorption of analytes on the sensor surface, requires theoretical insights into the strength and nature of such non-covalent interactions. This modelling entails constructing appropriate atomistic representations for an infinite graphene sheet and its complex with the analyte, then selecting accurate yet affordable methods for geometry optimisations and energy computations. In this work, density functionals from the 2<sup>nd</sup> to 5<sup>th</sup> rungs of Jacob’s ladder, coupled cluster theory, and symmetry-adapted perturbation theory in conjunction with a range of surface models, from benzene to the periodic system, were tested for their ability to reproduce experimental adsorption energies of CO<sub>2</sub> on graphene in a low-coverage regime. The best agreement with the reference computations was found for global and double hybrid density functionals, while experimental adsorption energies were reproduced within chemical accuracy by extrapolating the SAPT0//DSD-BLYP-D3 interaction energies from finite clusters to infinity</a>. This simple yet powerful extrapolation scheme effectively removes size dependence from the data obtained using finite cluster models, and the latter can be treated at more sophisticated levels of theory relative to periodic systems.</p>

NON COVALENT INTERACTIONS IN LARGE DIAMONDOID DIMERS IN THE GAS PHASE - A MICROWAVE STUDY

2017 ◽  
Author(s):  
Cristobal Perez ◽  
Melanie Schnell ◽  
Peter Schreiner ◽  
Norbert Mitzel ◽  
Yury Vishnevskiy ◽  
...  
Keyword(s):  
Gas Phase ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Vapour Pressure Isotope Effect on Evaporation from Pure Organic Phases - a PIMD Approach

2020 ◽  
Author(s):  
Luis Vasquez ◽  
Agnieszka Dybala-Defratyka
Keyword(s):  
Path Integral ◽  
Vapour Pressure ◽  
Density Functional ◽  
Isotope Effects ◽  
Tight Binding ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Special Importance ◽  
Non Covalent Interactions ◽  
Covalent Interactions

<p></p><p>Very often in order to understand physical and chemical processes taking place among several phases fractionation of naturally abundant isotopes is monitored. Its measurement can be accompanied by theoretical determination to provide a more insightful interpretation of observed phenomena. Predictions are challenging due to the complexity of the effects involved in fractionation such as solvent effects and non-covalent interactions governing the behavior of the system which results in the necessity of using large models of those systems. This is sometimes a bottleneck and limits the theoretical description to only a few methods.<br> In this work vapour pressure isotope effects on evaporation from various organic solvents (ethanol, bromobenzene, dibromomethane, and trichloromethane) in the pure phase are estimated by combining force field or self-consistent charge density-functional tight-binding (SCC-DFTB) atomistic simulations with path integral principle. Furthermore, the recently developed Suzuki-Chin path integral is tested. In general, isotope effects are predicted qualitatively for most of the cases, however, the distinction between position-specific isotope effects observed for ethanol was only reproduced by SCC-DFTB, which indicates the importance of using non-harmonic bond approximations.<br> Energy decomposition analysis performed using the symmetry-adapted perturbation theory (SAPT) revealed sometimes quite substantial differences in interaction energy depending on whether the studied system was treated classically or quantum mechanically. Those observed differences might be the source of different magnitudes of isotope effects predicted using these two different levels of theory which is of special importance for the systems governed by non-covalent interactions.</p><br><p></p>

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