Isomerism of CH2SO: Accurate structural, energetic, and spectroscopic characterization
Title: Isomerism of CH2SO: Accurate structural, energetic, and spectroscopic characterization Authors: Cristina Puzzarini, Hexu ...
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 ...
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 ...
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 ...
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...
New Open Position: Social Media Manager
¡CLOSED! New Open Position: Social Media Manager The Social Media Manager (SMM) will contribute to create and curate ...
STSM – Force fields for simulations of bonded complexes of squaraines and (C6F5)nX (n=1,2; X=OH,Hal,Chal) in solvents and membranes
Report on the outcomes of a Short-Term Scientific Mission Action number: CA21101 Applicant name: Heribert Reis Details ...
STSM – Potential energy surface for the H2Cl+ –H2 collisional system
Report on the outcomes of a Short-Term Scientific Mission Action number: CA21101 Applicant name: Dariusz Kędziera Details ...
