Publications

Danna Qasim, Gleb Fedoseev, Thanja Lamberts, Ko-Ju Chuang, Jiao He, Sergio Ioppolo, Johannes Kästner, und Harold Linnartz. Alcohols on the Rocks: Solid-State Formation in a H₃CC≣CH + OH Cocktail under Dark Cloud Conditions. ACS Earth Space Chem., (3)6:986-999, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Christopher N. Shingledecker, Sonia Álvarez-Barcia, Viktoria H. Korn, und Johannes Kästner. The Case of H₂C₃O Isomers, Revisited: Solving the Mystery of the Missing Propadienone. Astrophys. J., (878)2:80, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Thanja Lamberts, Max N. Markmeyer, Florian J. Kolb, und Johannes Kästner. Formation of Acetaldehyde on CO-Rich Ices. ACS Earth Space Chem., (3)6:958-963, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Ewa Anna Oprzeska-Zingrebe, Miriam Kohagen, Johannes Kästner, und Jens Smiatek. Unfolding of DNA by co-solutes: insights from Kirkwood--Buff integrals and transfer free energies. Eur. Phys. J. - S. T., (227)14:1665--1679, 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Christian Holm, Thomas Ertl, Siegfried Schmauder, Johannes Kästner, und Joachim Gross. Particle methods in natural science and engineering. Eur. Phys. J. - S. T., (227)14:1493--1499, 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Jesus F. Castillo, David E. Manolopoulos, Klaus Stark, und Hans Joachim Werner. Quantum mechanical angular distributions for the F+H₂reaction. J. Chem. Phys., (104)17:6531–6546, Mai 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans‐Joachim Werner, Bernd Follmeg, Millard H. Alexander, und Didier Lemoine. Quantum scattering studies of electronically inelastic collisions of CN ( X 2 Σ + , A 2 Π) with He. J. Chem. Phys., (91)9:5425–5439, 1989. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

F. J. Aoiz, L. Bañares, V. J. Herrero, V. Sáez Rábanos, K. Stark, I. Tanarro, und H. J. Werner. The F + HD reaction: Cross sections and rate constants on an ab initio potential energy surface. Chem. Phys. Lett., (262)3-4:175–182, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, und A. D. Buckingham. An accurate ab initio calculation of the dipole moment function of GeH. Chem. Phys. Lett., (125)5-6:433–437, 1986. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, und Wilfried Meyer. Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms. Phys. Rev. A, (13)1:13–16, Januar 1976. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

S. V. ONeil, P. Rosmus, und H.‐J. Werner. The radiative lifetime of A 1 Π u C 2. J. Chem. Phys., (87)5:2847–2853, 1987. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Heinrich Schomburg, Hubert Staerk, Albert Weller, und Hans Joachim Werner. Temperature dependence of the geminate recombination of radical ion pairs. Chem. Phys. Lett., (56)3:399–403, Juni 1978. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Martin Keller, Heiner Floethmann, Abigail J. Dobbyn, Reinhard Schinke, Hans Joachim Werner, Cornelia Bauer, und Pavel Rosmus. The unimolecular dissociation of HCO. II. Comparison of calculated resonance energies and widths with high-resolution spectroscopic data. J. Chem. Phys., (105)12:4983–5004, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

K. Stark, J. F. Castillo, B. Martínez-Haya, L. Bañares, H.-J. Werner, F. J. Aoiz, und D. E. Manolopoulos. Ab Initio Simulation of Molecular Beam Experiments for the F + H₂ → HF + H Reaction. J. Phys. Chem. A, (101)36:6403–6414, 2002. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Andreas Jörg, Alessandra Degli Esposti, und Hans‐Joachim Werner. Quantum scattering study of rotational energy transfer in OH( A 2 Σ + , v '=0) in collisions with He( 1 S ). J. Chem. Phys., (93)12:8757–8763, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Dimitris Skouteris, Antonio Laganà, Gabriella Capecchi, und Hans-Joachim Werner. Rotational and alignment effects in a wave packet calculation for the Cl + H₂ reaction. Int. J. Quantum Chem., (99)5:577–584, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, und Peter J. Knowles. A second order multiconfiguration SCF procedure with optimum convergence. J. Chem. Phys., (82)11:5053–5063, Juni 1985. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

J. Grant Hill, James A. Platts, und Hans Joachim Werner. Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. Phys. Chem. Chem. Phys., (8)35:4072–4078, 2006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

J Senekowitsch, S Carter, H J Werner, und P Rosmus. Vibrational radiative lifetimes in H₂Se and HCS-. Chem. Phys. Lett., (140)4:375–380, 1987. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

S V ONeil, P Rosmus, D W Norcross, und H J Werner. Bound electronic states of HCl₂. J. Chem. Phys., (85)12:7232–7240, 1986. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

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

Tao Wu, Hans Joachim Werner, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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

Paul J. Dagdigian, Dipti Patel-Misra, Andreas Berning, Hans Joachim Werner, und 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, und 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, und 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, und 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, und 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, und 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, März 1994. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

A. Spielfiedel, N. Feautrier, G. Chambaud, P. Rosmus, und 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, und 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, und 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, und 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, und 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, und Wilfried Meyer. PNO-CEPA and MCSCF-SCEP calculations of transition probabilities in OH, HF⁺, and HCl⁺. J. Chem. Phys., (80)2:831–839, Januar 1984. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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

Toru Shiozaki, Werner Gyroffy, Paolo Celani, und Hans Joachim Werner. Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients. J. Chem. Phys., (135)82011. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner. MCSCF calculation of the dipole moment function of CO. Mol. Phys., (44)1:111–123, 1981. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, und Wilfried Meyer. MCSCF study of the avoided curve crossing of the two lowest1∑+states of LiF. J. Chem. Phys., (74)10:5802–5807, 1981. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Tao Wu, Hans Joachim Werner, und Uwe Manthe. Accurate potential energy surface and quantum reaction rate calculations for the H⁺CH₄ → H₂ +CH₃ reaction. J. Chem. Phys., (124)16:164307, April 2006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Millard H. Alexander, Gabriella Capecchi, und Hans Joachim Werner. Details and consequences of the nonadiabatic coupling in the Cl( 2P) + H₂ reaction. Faraday Discuss., (127):59–72, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Kirk A Peterson, und Hans‐Joachim Werner. A multireference configuration interaction study of the low‐lying electronic states of ClO⁺₂ and the X¹ A 1 state of ClO₂₂. J. Chem. Phys., (99)1:302–307, 1993. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Paolo Celani, und Hans Joachim Werner. Analytical energy gradients for internally contracted second-order multireference perturbation theory. J. Chem. Phys., (119)10:5044–5057, 2003. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Anna I. Krylov, John M. Herbert, Filipp Furche, Martin Head-Gordon, Peter J. Knowles, Roland Lindh, Frederick R. Manby, Peter Pulay, Chris Kriton Skylaris, und Hans Joachim Werner. What is the price of open-source software?. J. Phys. Chem. Lett., (6)14:2751–2754, 2015. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Uwe Manthe, Wensheng Bian, und Hans Joachim Werner. Quantum-mechanical calculation of the thermal rate constant for the H₂⁺Cl → H⁺HCl reaction. Chem. Phys. Lett., (313)3-4:647–654, November 1999. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, und Martin Schütz. An efficient local coupled cluster method for accurate thermochemistry of large systems. J. Chem. Phys., (135)14:144116, Oktober 2011. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, und Pavel Rosmus. Ab initio calculations of radiative transition probabilities in the X1Σ⁺ground state of the NO⁺ion. J. Mol. Spectrosc., (96)2:362–367, 1982. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Kirk A Peterson, und Hans Joachim Werner. The photodissociation of ClO₂: Potential energy surfaces of OClO→Cl+O₂. J. Chem. Phys., (105)22:9823–9832, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

F. J. Aoiz, L. Bañares, J. F. Castillo, M. Menéndez, D. Skouteris, und H. J. Werner. A quantum mechanical and quasi-classical trajectory study of the Cl+H₂ reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotation. J. Chem. Phys., (115)5:2074–2081, 2001. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, und Peter J. Knowles. Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N₂. J. Chem. Phys., (94)2:1264–1270, Januar 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

P. Rosmus, und H. J. Werner. Einstein transition-probability coefficients in the electronic ground states of the diatomic hydrides. J. Mol. Struct., (60)C:405–408, 1980. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Peter J. Knowles, und Hans Joachim Werner. An efficient method for the evaluation of coupling coefficients in configuration interaction calculations. Chem. Phys. Lett., (145)6:514–522, 1988. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

U. Mänz, P. Rosmus, H. J. Werner, und P. Botschwina. The first excited triplet state of NH₃. Chem. Phys., (122)3:387–393, Juni 1988. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

J. Grant Hill, Kirk A. Peterson, Gerald Knizia, und Hans Joachim Werner. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. J. Chem. Phys., (131)192009. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

D. Skouteris, L. Cartechini, N. Balucani, P. Casavecchia, H.-J. Werner, G. Capozza, G. Capecchi, M. H. Alexander, und E. Segoloni. Differential Cross Sections from Quantum Calculations on Coupled Ab Initio Potential Energy Surfaces and Scattering Experiments for Cl(P2)+H₂ Reactions. Phys. Rev. Lett., (91)12003. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Pavel Rosmus, und Hans Joachim Werner. Ab initio calculations of radiative transition probabilities in the X2∑+and A2n electronic states of CO⁺. Mol. Phys., (47)3:661–672, 1982. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Frederick R. Manby, Hans Joachim Werner, Thomas B. Adler, und Andrew J. May. Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor. J. Chem. Phys., (124)92006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Jörg Senekowitsch, Stephen V. ONeil, Hans‐Joachim Werner, und Peter J. Knowles. Abinitio calculation of the X 2 Σ + and A 2 Π states of CF⁺. J. Chem. Phys., (93)1:562–569, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

S. V. Oneil, D. J. Nesbitt, P. Rosmus, H. J. Werner, und D. C. Clary. Weakly bound NeHF. J. Chem. Phys., (91)2:711–721, Juli 1989. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, und Ernst Albrecht Reinsch. The self-consistent electron pairs method for multiconfiguration reference state functions. J. Chem. Phys., (76)6:3144–3156, 1982. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

J. C. Polanyi, D. M. Neumark, G. Schatz, D. G. Truhlar, J. J. Valentini, H. Taylor, G. G. Balint-Kurti, D. E. Manolopoulos, M. S. Child, J. Manz, C. Kubach, J. M. Bowman, A. Laganà, A. Aguilar, X. Gimenez, J. M. Lucas, R. N. Dixon, J. P. Simons, R. Schinke, G. Hancock, K. H. Gericke, M. N. R. Ashfold, L. Schnieder, K. H. Welge, M. Hippler, J. Pfab, A. E. Janza, W. Karrlein, K. Morokuma, M. H. Alexander, H. Metiu, K. Yamashita, F. Temps, A. W. Simpson, M. Brouard, J.-X. Wang, M. Henchman, B. Katz, P. Casavecchia, N. Balucani, L. Beneventi, D. Stranges, G. G. Volpi, J. C. Whitehead, V. Wei-Keh Wu, A. J. Orr-Ewing, B. Whitaker, J. G. Frey, M. Shapiro, H.-G. Rubahn, J. N. Murrell, W. C. Stwalley, R. Grice, B. Girard, N. Billy, G. Gouédard, J. Vigué, H.-J. Werner, A. J. McCaffery, M. R. Levy, und K. Burnett. General discussion. Faraday Discuss. Chem. Soc., (91)0:111–172, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Frank Eckert, und Hans Joachim Werner. Local interpolation of ab initio potential energy surfaces for direct dynamics studies of chemical reactions. Chem. Phys. Lett., (302)3-4:208–214, 1999. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans-Joachim Werner, Daniel Kats, Andreas Köhn, Robin Giereth, und David J. Coughtrie. Embedded Multireference Coupled Cluster Theory. J. Chem. Theory Comput., (14)2:693–709, 2018. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Alessandra Degli Esposti, Andreas Berning, und Hans‐Joachim Werner. Quantum scattering studies of the Λ doublet resolved rotational energy transfer of OH( X 2 Π) in collisions with He and Ar. J. Chem. Phys., (103)6:2067–2082, 1995. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, Frederick R. Manby, und Peter J. Knowles. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations. J. Chem. Phys., (118)18:8149–8160, 2003. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Bernd Follmeg, Hans Joachim Werner, und Pavel Rosmus. On the rotational angular momentum polarization in N⁺₂-He. Classical trajectory and hard-ellipsoid model calculations. J. Chem. Phys., (95)2:979–985, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Bernd Hartke, und Hans Joachim Werner. Time-dependent quantum simulations of FH₂₂ photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species. Chem. Phys. Lett., (280)5-6:430–438, 1997. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Werner, H. J. and Rosmus, P. and Botschwina, P. and McCarthy, M. and Vaida, V.. The A-X absorption-spectrum and the photodissociation of ammonia. (192):95–PHYS, 1986. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem]

Alexander A. Bagatur'yants, Andrei A. Safonov, Hermann Stoll, und Hans Joachim Werner. Ab initio relativistic pseudopotential study of small silver and gold sulfide clusters (M2S)n, n=1 and 2. J. Chem. Phys., (109)8:3096–3107, 1998. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Rolf Bobbenkamp, Alessandra Paladini, Andrea Russo, H. J. Loesch, Marta Meńndez, Enrique Verdasco, F. J. Aoiz, und H. J. Werner. Effect of rotational energy on the reaction Li+HF(v=0,j) →LiF+H: An experimental and computational study. J. Chem. Phys., (122)24:244304, Juni 2005. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

J. Senekowitsch, A. Zilch, S. Carter, H. J. Werner, P. Rosmus, und P. Botschwina. Theoretical calculations of the vibrational transition probabilities in hydrogen selenide. Chem. Phys., (122)3:375–386, Juni 1988. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Andreas Berning, und Hans Joachim Werner. Quantum scattering studies of electronically inelastic collisions of N⁺+(X 2Σg+, A 2Πu) with He. J. Chem. Phys., (100)3:1953–1967, 1994. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

A. Mitrushchenkov, und H. J. Werner. Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals. Mol. Phys., (105)9:1239–1249, 2007. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Filipe Menezes, Daniel Kats, und Hans Joachim Werner. Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2). J. Chem. Phys., (145)122016. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Th Glenewinkel-Meyer, Ch Ottinger, P Rosmus, und H J Werner. MRCI potential energy functions for the charge transfer reactions H⁺ + HCl(X1Σ⁺)→ H + HCl⁺ (X²Πi, A 2Σ⁺). Chem. Phys., (152)3:409–427, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Dimitris Skouteris, Bernd Hartke, und Hans-Joachim Werner. Calculation of the Raman Spectrum of Photodissociating H₂ S around 195 nm †. J. Phys. Chem. A, (105)11:2458–2467, 2002. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL