Publications

Paul J. Dagdigian, Dipti Patel-Misra, Andreas Berning, Hans Joachim Werner, and Millard H. Alexander. A joint experimental and theoretical study of a2Π→X2Σ⁺electronic energy transfer in the CN molecule induced by collisions with helium. J. Chem. Phys., (98)11:8580–8592, 1993. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Michael P. Deskevich, David J. Nesbitt, and Hans Joachim Werner. Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H₂O→HF⁺OH reaction paths. J. Chem. Phys., (120)16:7281–7289, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

M. Hochlaf, G. Chambaud, P. Rosmus, T. Andersen, and H. J. Werner. Quartet and sextet states of CS-. J. Chem. Phys., (110)24:11835–11840, 1999. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, Bernd Follmeg, and Millard H. Alexander. Adiabatic and diabetic potential energy surfaces for collisions of CN (X 2Σ⁺, A 2Π) with He. J. Chem. Phys., (89)5:3139–3151, 1988. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

R. Klein, P. Rosmus, and H. J. Werner. Ab initio calculations of low lying states of the BH⁺and AIH⁺ions. J. Chem. Phys., (77)7:3559–3570, 1982. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

M. Baer, H. J. Loesch, H. J. Werner, and I. Last. Integral and differential cross sections for the Li+HF→LiF+H process. A comparison between jzquantum mechanical and experimental results. Chem. Phys. Lett., (219)5-6:372–378, March 1994. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

A. Spielfiedel, N. Feautrier, G. Chambaud, P. Rosmus, and H. J. Werner. Interactions of Rydberg and valence states in CO₂. Chem. Phys. Lett., (183)1-2:16–20, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

J. Senekowitsch, S. Carter, P. Rosmus, and H. J. Werner. Potential energy and dipole moment functions of the HCS radical. Chem. Phys., (147)2-3:281–292, November 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Wensheng Bian, and Hans Joachim Werner. Global ab initio potential energy surfaces for the CIH₂ reactive system. J. Chem. Phys., (112)1:220–229, 2000. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Gerald Knizia, Wenbin Li, Sven Simon, and Hans Joachim Werner. Determining the numerical stability of quantum chemistry algorithms. J. Chem. Theory Comput., (7)8:2387–2398, 2011. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Alessandra Degli Esposti, and Hans‐Joachim Werner. Abinitio calculation of the OH ( X 2 Π, A 2 Σ + )+Ar potential energy surfaces and quantum scattering studies of rotational energy transfer in the OH ( A 2 Σ + ) state. J. Chem. Phys., (93)5:3351–3366, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, Pavel Rosmus, Wolfgang Schätzl, and Wilfried Meyer. PNO-CEPA and MCSCF-SCEP calculations of transition probabilities in OH, HF⁺, and HCl⁺. J. Chem. Phys., (80)2:831–839, January 1984. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, and Frederick R. Manby. Explicitly correlated second-order perturbation theory using density fitting and local approximations. J. Chem. Phys., (124)52006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Toru Shiozaki, Gerald Knizia, and Hans Joachim Werner. Explicitly correlated multireference configuration interaction: MRCI-F12. J. Chem. Phys., (134)32011. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Martin Schütz, and Hans Joachim Werner. Local perturbative triples correction (T) with linear cost scaling. Chem. Phys. Lett., (318)4-5:370–378, 2000. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, Mihály Kállay, and Jürgen Gauss. The barrier height of the F+H₂ reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations. J. Chem. Phys., (128)32008. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

T. Schmelz, G. Chambaud, P. Rosmus, H. Köppel, L. Cederbaum, and H.-J. Werner. Electronic states of the O3+ radical cation. Chem. Phys. Lett., (183)3-4:209–216, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, Pavel Rosmus, and Michael Grimm. Ab initio calculations of radiative transition probabilities in the X1σ+state of SiO and the X2σ+and A2Π states of SiO⁺. Chem. Phys., (73)1-2:169–178, 1982. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, Ullrich Mänz, and Pavel Rosmus. On the structure and stability of the H₂O- ion. J. Chem. Phys., (87)5:2913–2918, 1987. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Millard H. Alexander, Hans Joachim Werner, Terrence Hemmer, and Peter J. Knowles. Ab initio study of the energetics of the spin-allowed and spin-forbidden decomposition of HN3. J. Chem. Phys., (93)5:3307–3318, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL