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, ...
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
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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 ...
