Description of noncovalent interactions involving π‐system with high precision: An assessment of RPA, MP2, and DFT‐D methods
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25817
Abstract: Efficient approaches with high precision are essential for understanding the formation and stability of noncovalent interaction complexes. Here, 21 noncovalent interaction complexes involving π‐system are selected and grouped in three subsets according to ETS–NOCV method:… read more here.
Keywords: mp2; involving system; high precision; interaction ... See more keywords
Dynamic first hyperpolarizability of trans- and cis-isomers of azobenzene chromophore DO3 calculated at DFT and MP2 levels
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.06.017
Abstract: Abstract Both static and dynamic molecular quadratic nonlinear-optical characteristics of trans- and cis-isomers of azochromophore Disperse Orange, DO3, are studied by correlated MP2 technique and TD-DFT with two density functionals: meta-GGA M06-2X and range-separated ωB97X… read more here.
Keywords: mp2; cis isomers; first hyperpolarizability; trans cis ... See more keywords
Conformational diversity of 1-chloro-1-chloromethylsilacyclohexane with experimental (Raman and IR) and computational (DFT, MP2) methods
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.131644
Abstract: Abstract 1‑chloro-1-chloromethylsilacyclohexane (1-Cl-1-ClMSiCH) is a newly synthesized molecular compound whose conformational analysis was performed by means of vibrational spectroscopy and theoretical calculations. Conventional ATR-FTIR and Raman spectroscopic methods were used to obtain vibrational spectra of… read more here.
Keywords: chloro chloromethylsilacyclohexane; kcal mol; mp2; energy ... See more keywords
Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c01212
Abstract: Key components of organic-based electro-optic devices are challenging to design or optimize because they exhibit nonlinear optical responses, which are difficult to model or rationalize. Computational chemistry furnishes the tools to investigate extensive collections of… read more here.
Keywords: mp2; nonlinear optical; cost; ccsd ... See more keywords
Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00259
Abstract: An efficient analytical energy gradient algorithm for the cluster-in-molecule (CIM) second order Møller-Plesset perturbation theory (MP2) method is presented. In our algorithm, the gradient contributions from the nonseparable term of the two-body density matrix on… read more here.
Keywords: analytical energy; mp2; geometry; mp2 method ... See more keywords
Autonomous 3D Position Control for a Safe Single Motor Micro Aerial Vehicle
Sign Up to like & getrecommendations! Published in 2023 at "IEEE Robotics and Automation Letters"
DOI: 10.1109/lra.2023.3269317
Abstract: We present the Maneuverable Piccolissimo 2 (MP2), an autonomous, controllable, single motor micro aerial vehicle (MAV). The small size of MP2 makes it safe to operate in the presence of humans, and its simple design… read more here.
Keywords: mp2; micro aerial; single motor; aerial vehicle ... See more keywords