MARVEL Analysis of High-Resolution Rovibrational Spectra of 13C16O2
Title: MARVEL Analysis of High-Resolution Rovibrational Spectra of 13C16O2 Authors: M. T. I. Ibrahim, D. Alatoom, ...
Isomerism of CH2SO: Accurate structural, energetic, and spectroscopic characterization
Title: Isomerism of CH2SO: Accurate structural, energetic, and spectroscopic characterization Authors: Cristina Puzzarini, Hexu ...
Linear-Structure Single-Atom Gold(I) Catalyst for Dehydrogenative Coupling of Organosilanes with Alcohols
Title: Linear-Structure Single-Atom Gold(I) Catalyst for Dehydrogenative Coupling of Organosilanes with Alcohols Authors: Ravishankar ...
Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms
Title: Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules ...
Temperature-Dependent Line-Broadening Effects in CO2 Caused by Ar
Title: Temperature-Dependent Line-Broadening Effects in CO2 Caused by Ar Authors: Jamel Salem, Roland Tóbiás, Attila G. ...
Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio Study
Title: Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio ...
Conformational flexibility of spermidine3+ interacting with DNA double helix
Title: Conformational flexibility of spermidine3+ interacting with DNA double helix Authors: Sergiy Perepelytsya, Tudor Vasiliu , Aatto Laaksonen, Leon De ...
H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations
Title:H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations Authors: Patricia Vindel-Zandbergen, Dariusz Kędziera, ...
A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series Au8n+4(SC6H5)4n+8 (n = 3–6)
The Resolution of Identity (RI) technique has been employed to speed up the use of hybrid exchange-correlation (xc) functionals at the TDDFT level using the Hybrid Diagonal Approximation. The RI has b...
Collisional excitation of PO + by para-H2 : potential energy surface, scattering calculations, and astrophysical applications
Title: Collisional excitation of PO + by para-H2: potential energy surface, scattering calculations, and astrophysical ...
