Publications

Christine Krause, and Hans-Joachim Werner. Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller–Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2. J. Chem. Theory Comput., 2018. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Claire Gillery, Pavel Rosmus, Hans Joachim Werner, Hermann Stoll, and John P. Maier. A theoretical study of the electronically excited states in linear and cyclic C₆⁺. Mol. Phys., (102)21-22:2227–2236, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, Hubert Staerk, and Albert Weiler. Solvent, isotope, and magnetic field effects in the geminate recombination of radical ion pairs. J. Chem. Phys., (68)5:2419–2426, March 1978. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Tao Wu, Hans Joachim Werner, and Uwe Manthe. First-principles theory for the H + CH₄ → H₂ + CH₃ reaction. Science (80-. )., (306)5705:2227–2229, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Oliver Marchetti, and Hans Joachim Werner. Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions. Phys. Chem. Chem. Phys., (10)23:3400–3409, 2008. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

J. F. Castillo, B. Hartke, H. J. Werner, F. J. Aoiz, L. Bañares, and B. Martínez-Haya. Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H₂→HF⁺H reaction on two ab initio potential energy surfaces. J. Chem. Phys., (109)17:7224–7237, November 1998. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

M. Alagia, N. Balucani, P. Casavecchia, D. Stranger, G.G. Volpi, D.C. Clary, A. Kliesch, and H.-J. Werner. The dynamics of the reaction OH + D₂ → HOD + D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces. Chem. Phys., (207)2-3:389–409, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

David H. Bross, J. Grant Hill, H. J. Werner, and Kirk A. Peterson. Explicitly correlated composite thermochemistry of transition metal species. J. Chem. Phys., (139)92013. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

M. H. Alexander, A. Berning, A. Degli Esposti, A. Joerg, A. Kliesch, and H.‐J. Werner. Theoretical Studies of Collision‐induced Energy Transfer in Electronically Excited States. Berichte Der Bunsen-Gesellschaft-Physical Chem. Chem. Phys., (94)11:1253–1262, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem]

Thierry Leininger, Andreas Berning, Andreas Nicklass, Hermann Stoll, Hans Joachim Werner, and Heinz Jürgen Flad. Spin-orbit interaction in heavy group 13 atoms and TlAr. Chem. Phys., (217)1:19–27, April 1997. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Kirk A. Peterson, Thomas B. Adler, and Hans Joachim Werner. Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar. J. Chem. Phys., (128)82008. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

J. Senekowitsch, S. Carter, H. J. Werner, and P. Rosmus. Ab initio calculations of the vibration-rotation spectrum of HCS-. J. Chem. Phys., (88)4:2641–2651, 1988. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

J.H. Blöcker, E.-A. Reinsch, P. Rosmus, H.-J. Werner, and P.J. Knowles. Theoretical radiative transition probabilities of the CS+ ion. Chem. Phys., (147)1:99–108, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Erich Goll, Hans Joachim Werner, and Hermann Stoll. A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers. Phys. Chem. Chem. Phys., (7)23:3917–3923, 2005. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner. Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals. J. Chem. Phys., (145)202016. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Sheldon Green, Hans Martin Keller, Reinhard Schinke, and Hans Joachim Werner. Vibration-rotation excitation of CO by hot hydrogen atoms: Comparison of two potential energy surfaces. J. Chem. Phys., (105)13:5416–5422, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Nadia Balucani, Dimitris Skouteris, Giovanni Capozza, Enrico Segoloni, Piergiorgio Casavecchia, Millard H. Alexander, Gabriella Capecchi, and Hans Joachim Werner. The dynamics of the prototype abstraction reaction Cl(2P3/2,1/2) + H₂: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled ab initio potential energy surfaces. Phys. Chem. Chem. Phys., (6)21:5007–5017, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

A. J. Banks, D. C. Clary, and H.‐J. Werner. Vibrational relaxation of N⁺ by collision with He atoms. J. Chem. Phys., (84)7:3788–3797, 1986. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Jörg Senekowitsch, Hans‐Joachim Werner, Pavel Rosmus, Ernst‐Albrecht Reinsch, and S. V. ONeil. Abinitio calculations of radiative transition probabilities in SH, SH⁺ , and SH −. J. Chem. Phys., (83)9:4661–4667, 1985. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Dimitris Skouteris, Antonio Laganà, Gabriella Capecchi, and Hans Joachim Werner. Rotational and alignment effects in a multisurface wavepacket calculation for the Cl + H₂ reaction. Phys. Chem. Chem. Phys., (6)21:5000–5006, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL