Jürgen Gauss

activity

20032026

most citedW3 theory: robust computational thermochemistry in the kJ/mol accuracy range

485 citations · 508 across the 3 of their papers we have counts for

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physics.chem-ph2026

Experimental proof of strong $Π$ - $Σ$ mixing in the Renner-Teller and Pseudo-Jahn-Teller affected CCH $^{+}$ ( $^{3} Π$ ) ion

Kim Steenbakkers, P. Bryan Changala, Weslley G. D. P. Silva +8

The ethynyl radical cation, CCH $^{+}$ ( $^{3} Π$ ), offers a unique system for fundamental spectroscopic studies of non-adiabatic effects due to its open-shell linear structure and the pr…

physics.chem-ph2003★ 485 cited

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

A. Daniel Boese, Mikhal Oren, Onur Atasoylu +3

We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 18…

Experimental proof of strong Π-Σ mixing in the Renner-Teller and Pseudo-Jahn-Teller affected CCH+ (3Π) ion

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

Experimental proof of strong $Π$ - $Σ$ mixing in the Renner-Teller and Pseudo-Jahn-Teller affected CCH $^{+}$ ( $^{3} Π$ ) ion