Publications of the Werner Group
2021
- Ma, Q., & Werner, H.-J. “Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12.” Journal of Chemical Theory and Computation 17, 902–926 (2021)
2020
- Pašteka, L. F., Helgaker, T., Saue, T., Sundholm, D., Werner, H.-J., Hasanbulli, M., Major, J., & Schwerdtfeger, P. “Atoms and molecules in soft confinement potentials.” Molecular Physics 118, e1730989 (2020)
- Kreplin, D. A., Knowles, P. J., & Werner, H.-J. “MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules.” The Journal of Chemical Physics 152, 074102 (2020)
- Ma, Q., & Werner, H.-J. “Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD.” Journal of Chemical Theory and Computation 16, 3135–3151 (2020)
- Werner, H.-J., Knowles, P. J., Manby, F. R., Black, J. A., Doll, K., Heßelmann, A., Kats, D., Köhn, A., Korona, T., Kreplin, D. A., Ma, Q., Miller, T. F., Mitrushchenkov, A., Peterson, K. A., Polyak, I., Rauhut, G., & Sibaev, M. “The Molpro quantum chemistry package.” J. Chem. Phys. 152, 144107 (2020)
2019
- Ma, Q., & Werner, H.-J. “Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12].” J. Chem. Theory Comput. (2019)
- von Szentpály, L., Schwarz, W. H. E., Stoll, H., & Werner, H.-J. “Correspondence on ‘Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon.’” Angewandte Chemie International Edition 58, 2–6 (2019)
- Kats, D., & Werner, H.-J. “Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2).” The Journal of Chemical Physics 150, 214107 (2019)
- Aoto, Y. A., Bargholz, A., Kats, D., Werner, H.-J., & Köhn, A. “Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order.” J. Chem. Theory Comput. 15, 2291–2305 (2019)
- Krause, C., & Werner, H.-J. “Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller–Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2.” Journal of Chemical Theory and Computation 15, 987–1005 (2019)
- Kreplin, D. A., Knowles, P. J., & Werner, H.-J. “Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence.” The Journal of Chemical Physics 150, 194106 (2019)
2018
- Gyorffy, W., & Werner, H. J. “Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12.” J. Chem. Phys. 148 (2018)
- Ma, Q., Schwilk, M., Köppl, C., & Werner, H.-J. “Correction to Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12).” Journal of Chemical Theory and Computation 14, 6750–6750 (2018)
- Werner, H.-J., Kats, D., Köhn, A., Giereth, R., & Coughtrie, D. J. “Embedded Multireference Coupled Cluster Theory.” J. Chem. Theory Comput. 14, 693–709 (2018)
- Ma, Q., & Werner, H. J. “Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals.” J. Chem. Theory Comput. 14, 198–215 (2018)
- Krause, C., & Werner, H.-J. “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)
2017
- Gyorffy, W., Knizia, G., & Werner, H. J. “Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory.” J. Chem. Phys. 147 (2017)
- Schwilk, M., Ma, Q., Köppl, C., & Werner, H. J. “Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD).” J. Chem. Theory Comput. 13, 3650–3675 (2017)
- Ma, Q., Schwilk, M., Köppl, C., & Werner, H. J. “Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12).” J. Chem. Theory Comput. 13, 4871–4896 (2017)
2016
- Werner, H. J. “Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals.” J. Chem. Phys. 145 (2016)
- Menezes, F., Kats, D., & Werner, H. J. “Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2).” J. Chem. Phys. 145 (2016)
2015
- Kats, D., Kreplin, D., Werner, H. J., & Manby, F. R. “Accurate thermochemistry from explicitly correlated distinguishable cluster approximation.” J. Chem. Phys. 142, 064111 (2015)
- Schwilk, M., Usvyat, D., & Werner, H. J. “Communication: Improved pair approximations in local coupled-cluster methods.” J. Chem. Phys. 142, 121102 (2015)
- Köppl, C., & Werner, H. J. “On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals.” J. Chem. Phys. 142 (2015)
- Werner, H. J., Knizia, G., Krause, C., Schwilk, M., & Dornbach, M. “Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near-inverse-linear scaling in the number of processors.” J. Chem. Theory Comput. 11, 484–507 (2015)
- Krylov, A. I., Herbert, J. M., Furche, F., Head-Gordon, M., Knowles, P. J., Lindh, R., Manby, F. R., Pulay, P., Skylaris, C. K., & Werner, H. J. “What is the price of open-source software?” J. Phys. Chem. Lett. 6, 2751–2754 (2015)
2014
- Hajdok, I., Bona, A., Werner, H. J., & Kerres, J. “Synthesis and characterization of fluorinated and sulfonated poly(arylene ether-1,3,4-oxadiazole) derivatives and their blend membranes.” Eur. Polym. J. 52, 76–87 (2014)
- Klein, J. E. M. N., Miehlich, B., Holzwarth, M. S., Bauer, M., Milek, M., Khusniyarov, M. M., Knizia, G., Werner, H. J., & Plietker, B. “The electronic ground state of [Fe(CO)₃(NO)]-: A spectroscopic and theoretical study.” Angew. Chemie - Int. Ed. 53, 1790–1794 (2014)
2013
- Gyrffy, W., Shiozaki, T., Knizia, G., & Werner, H. J. “Analytical energy gradients for second-order multireference perturbation theory using density fitting.” J. Chem. Phys. 138 (2013)
- Bross, D. H., Hill, J. G., Werner, H. J., & Peterson, K. A. “Explicitly correlated composite thermochemistry of transition metal species.” J. Chem. Phys. 139 (2013)
- Shiozaki, T., & Werner, H. J. “Multireference explicitly correlated F12 theories.” Mol. Phys. 111, 607–630 (2013)
- Shiozaki, T., Woywod, C., & Werner, H. J. “Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method.” Phys. Chem. Chem. Phys. 15, 262–269 (2013)
- Schütz, M., Yang, J., Chan, G. K. L., Manby, F. R., & Werner, H. J. “The orbital-specific virtual local triples correction: OSV-L(T).” J. Chem. Phys. 138, 054109 (2013)
2012
- Krause, C., & Werner, H. J. “Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals.” Phys. Chem. Chem. Phys. 14, 7591–7604 (2012)
- Rommel, J. B., Liu, Y., Werner, H. J., & Kästner, J. “Role of tunneling in the enzyme glutamate mutase.” J. Phys. Chem. B 116, 13682–13689 (2012)
- Yang, J., Chan, G. K. L., Manby, F. R., Schütz, M., & Werner, H. J. “The orbital-specific-virtual local coupled cluster singles and doubles method.” J. Chem. Phys. 136, 144105 (2012)
2011
- Argyrakis, W., Köppl, C., Werner, H. J., Frey, W., Baro, A., & Laschat, S. “A combined quantum mechanical and experimental approach towards chiral diketopiperazine hydroperoxides.” J. Phys. Org. Chem. 24, 682–692 (2011)
- Shamasundar, K. R., Knizia, G., & Werner, H. J. “A new internally contracted multi-reference configuration interaction method.” J. Chem. Phys. 135 (2011)
- Werner, H. J., & Schütz, M. “An efficient local coupled cluster method for accurate thermochemistry of large systems.” J. Chem. Phys. 135, 144116 (2011)
- Adler, T. B., & Werner, H. J. “An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit.” J. Chem. Phys. 135, 144117 (2011)
- Peterson, K. A., Krause, C., Stoll, H., Hill, J. G., & Werner, H. J. “Application of explicitly correlated coupled-cluster methods to molecules containing post-3 d main group elements.” Mol. Phys. 109, 2607–2623 (2011)
- Shiozaki, T., Gyroffy, W., Celani, P., & Werner, H. J. “Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients.” J. Chem. Phys. 135 (2011)
- Lique, F., Li, G., Werner, H. J., & Alexander, M. H. “Communication: Non-adiabatic coupling and resonances in the F + H₂ reaction at low energies.” J. Chem. Phys. 134 (2011)
- Knizia, G., Li, W., Simon, S., & Werner, H. J. “Determining the numerical stability of quantum chemistry algorithms.” J. Chem. Theory Comput. 7, 2387–2398 (2011)
- Werner, H. J., Knizia, G., & Manby, F. R. “Explicitly correlated coupled cluster methods with pair-specific geminals.” Mol. Phys. 109, 407–417 (2011)
- Shiozaki, T., & Werner, H. J. “Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections.” J. Chem. Phys. 134 (2011)
- Shiozaki, T., Knizia, G., & Werner, H. J. “Explicitly correlated multireference configuration interaction: MRCI-F12.” J. Chem. Phys. 134 (2011)
- Knowles, P. J., Manby, F. R., Werner, H.-J., Knizia, G., & Schütz, M. “Molpro: a general-purpose quantum chemistry program package.” Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 242–253 (2011)
2010
- Chabbal, S., Stoll, H., Werner, H. J., & Leininger, T. “Analytic gradients for the combined sr-DFT/lr-MP2 method: Application to weakly bound systems.” Mol. Phys. 108, 3373–3382 (2010)
- Werner, H. J., Knizia, G., Adler, T. B., & Marchetti, O. “Benchmark studies for explicitly correlated perturbation- and coupled cluster theories.” Zeitschrift Fur Phys. Chemie 224, 493–511 (2010)
- Shiozaki, T., & Werner, H. J. “Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12.” J. Chem. Phys. 133, 141103 (2010)
- Goll, E., Werner, H. J., & Stoll, H. “Coupling of short-range density-functional with long-range post-hartree-fock methods.” Zeitschrift Fur Phys. Chemie 224, 481–491 (2010)
- Dieterich, J. M., Werner, H. J., Mata, R. A., Metz, S., & Thiel, W. “Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.” J. Chem. Phys. 132, 035101 (2010)
2009
- Marchetti, O., & Werner, H. J. “Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method.” J. Phys. Chem. A 113, 11580–11585 (2009)
- Hill, J. G., Peterson, K. A., Knizia, G., & Werner, H. J. “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 (2009)
- Botschwinat, P., Oswald, R., Knizia, G., & Werner, H. J. “High-level ab-initio calculations for astrochemically relevant polyynes (HC₂11H), their isomers (C₂H₂) and their anions (C₂W).” Zeitschrift Fur Phys. Chemie 223, 447–460 (2009)
- Adler, T. B., & Werner, H. J. “Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors.” J. Chem. Phys. 130 (2009)
- Adler, T. B., Werner, H. J., & Manby, F. R. “Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules.” J. Chem. Phys. 130 (2009)
- Knizia, G., Adler, T. B., & Werner, H. J. “Simplified CCSD(T)-F12 methods: Theory and benchmarks.” J. Chem. Phys. 130 (2009)
- WERNER, H.-J., PALMIERI, P., KNOWLES, P. J., BERNING, A., & SCHWEIZER, M. “Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions.” Mol. Phys. 98, 1823–1833 (2009)
- Werner, H.-J., Logunov, I., Schulten, K., Lu, H., & Humphrey, W. “Three Electronic State Model of the Primary Phototransformation of Bacteriorhodopsin.” Biophys. J. 75, 1689–1699 (2009)
2008
- Marchetti, O., & Werner, H. J. “Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions.” Phys. Chem. Chem. Phys. 10, 3400–3409 (2008)
- Mata, R. A., Werner, H. J., & Schütz, M. “Correlation regions within a localized molecular orbital approach.” J. Chem. Phys. 128 (2008)
- Werner, H. J. “Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory.” J. Chem. Phys. 129, 101103 (2008)
- Lique, F., Alexander, M. H., Li, G., Werner, H. J., Nizkorodov, S. A., Harper, W. W., & Nesbitt, D. J. “Evidence for excited spin-orbit state reaction dynamics in F+ H₂: Theory and experiment.” J. Chem. Phys. 128, 084313 (2008)
- Knizia, G., & Werner, H. J. “Explicitly correlated RMP2 for high-spin open-shell reference states.” J. Chem. Phys. 128, 154103 (2008)
- Goll, E., Leininger, T., Manby, F. R., Mitrushchenkov, A., Werner, H. J., & Stoll, H. “Local and density fitting approximations within the short-range/long-range hybrid scheme: Application to large non-bonded complexes.” Phys. Chem. Chem. Phys. 10, 3353–3357 (2008)
- Goll, E., Werner, H. J., & Stoll, H. “Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes.” Chem. Phys. 346, 257–265 (2008)
- Peterson, K. A., Adler, T. B., & Werner, H. J. “Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar.” J. Chem. Phys. 128 (2008)
- Kaminsky, J., Mata, R. A., Werner, H. J., & Jensen, F. “The accuracy of local MP2 methods for conformational energies.” Mol. Phys. 106, 1899–1906 (2008)
- Werner, H. J., Kállay, M., & Gauss, J. “The barrier height of the F+H₂ reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations.” J. Chem. Phys. 128 (2008)
- Dai, D., Alexander, M. H., Wang, X., Che, L., Yang, X., Jiang, B., Sun, Z., Lee, S.-Y., Dong, W., Ren, Z., Zhang, D. H., Xiao, C., Xie, D., Werner, H.-J., & Casavecchia, P. “The Extent of Non-Born-Oppenheimer Coupling in the Reaction of Cl(2P) with para-H₂.” Science (80-. ). 322, 573–576 (2008)
- Mata, R. A., Werner, H. J., Thiel, S., & Thiel, W. “Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.” J. Chem. Phys. 128 (2008)
2007
- Adler, T. B., Knizia, G., & Werner, H. J. “A simple and efficient CCSD(T)-F12 approximation.” J. Chem. Phys. 127 (2007)
- Vald́s, Á., Prosmiti, R., Villarreal, P., Delgado-Barrio, G., & Werner, H. J. “Ab initio potential energy surface and spectrum of the B (3Π) state of the HeI2complex.” J. Chem. Phys. 126, 204301 (2007)
- Lique, F., Wang, X., Li, G., Che, L., Alexander, M. H., Werner, H.-J., Yang, X., Dong, W., Sheng, L., Dai, D., Ren, Z., & Zhang, D. H. “Breakdown of the Born-Oppenheimer Approximation in the F+ o-D₂ -> DF + D Reaction.” Science (80-. ). 317, 1061–1064 (2007)
- Mitrushchenkov, A., & Werner, H. J. “Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals.” Mol. Phys. 105, 1239–1249 (2007)
- Bennett, D. I. G., Butler, L. J., & Werner, H. J. “Comparing electronic structure predictions for the ground state dissociation of vinoxy radicals.” J. Chem. Phys. 127 (2007)
- Werner, H. J., Adler, T. B., & Manby, F. R. “General orbital invariant MP2-F12 theory.” J. Chem. Phys. 126 (2007)
- Harding, M. E., Gauss, J., Pflüger, K., & Werner, H. J. “High-accuracy extrapolated ab initio thermochemistry of vinyl chloride.” J. Phys. Chem. A 111, 13623–13628 (2007)
- Mata, R. A., & Werner, H. J. “Local correlation methods with a natural localized molecular orbital basis.” Mol. Phys. 105, 2753–2761 (2007)
- Li, G., Werner, H. J., Lique, F., & Alexander, M. H. “New ab initio potential energy surfaces for the F+ H₂ reaction.” J. Chem. Phys. 127 (2007)
2006
- Gori-Giorgi, P., Leininger, T., Werner, H.-J., Savin, A., Goll, E., & Stoll, H. “A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers.” Chem. Phys. 329, 276–282 (2006)
- Wu, T., Werner, H. J., & Manthe, U. “Accurate potential energy surface and quantum reaction rate calculations for the H+CH₄ → H₂ +CH₃ reaction.” J. Chem. Phys. 124, 164307 (2006)
- Polly, R., Werner, H. J., Dahle, P., & Taylor, P. R. “Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory.” J. Chem. Phys. 124 (2006)
- Hill, J. G., Platts, J. A., & Werner, H. J. “Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods.” Phys. Chem. Chem. Phys. 8, 4072–4078 (2006)
- Mata, R. A., & Werner, H. J. “Calculation of smooth potential energy surfaces using local electron correlation methods.” J. Chem. Phys. 125 (2006)
- Manby, F. R., Werner, H. J., Adler, T. B., & May, A. J. “Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor.” J. Chem. Phys. 124 (2006)
- Werner, H. J., & Manby, F. R. “Explicitly correlated second-order perturbation theory using density fitting and local approximations.” J. Chem. Phys. 124 (2006)
- Claeyssens, F., Harvey, J. N., Manby, F. R., Mata, R. A., Mulholland, A. J., Ranaghan, K. E., Schütz, M., Thiel, S., Thiel, W., & Werner, H. J. “High-accuracy computation of reaction barriers in enzymes.” Angew. Chemie - Int. Ed. 45, 6856–6859 (2006)
- Bradforth, S. E., Stark, K., Arnold, D. W., Manolopoulos, D. E., Neumark, D. M., & Werner, H.-J. “The Transition State of the F + H₂ Reaction.” Science (80-. ). 262, 1852–1855 (2006)
2005
- Goll, E., Werner, H. J., & Stoll, H. “A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers.” Phys. Chem. Chem. Phys. 7, 3917–3923 (2005)
- Rode, M. F., & Werner, H. J. “Ab initio study of the O₂ binding in dicopper complexes.” Theor. Chem. Acc. 114, 309–317 (2005)
- Riedel, S., Pyykkö, P., Mata, R. A., & Werner, H. J. “Comparative calculations for the A-frame molecules [S(MPH₃) 2] (M = Cu, Ag, Au) at levels up to CCSD(T).” Chem. Phys. Lett. 405, 148–152 (2005)
- Bobbenkamp, R., Paladini, A., Russo, A., Loesch, H. J., Meńndez, M., Verdasco, E., Aoiz, F. J., & Werner, H. J. “Effect of rotational energy on the reaction Li+HF(v=0,j) →LiF+H: An experimental and computational study.” J. Chem. Phys. 122, 244304 (2005)
- Kaufmann, K., Jungen, M., & Werner, H. J. “Quartet states of triatomic hydrogen.” J. Phys. Chem. 87, 3806–3807 (2005)
- Saez Rabanos, V., Stark, K., Banares, L., Werner, H.-J., Aoiz, F. J., & Herrero, V. J. “Quasi-Classical Trajectory Study of the F + D₂ .fwdarw. DF + D Reaction on a New ab Initio Potential Energy Surface. Comparison with Molecular Beam Experimental Results.” J. Phys. Chem. 98, 10665–10670 (2005)
- Senekowitsch, J., O’Neil, S., Knowles, P., & Werner, H. J. “The 3Πg ← 3Σu+ transition in nitrogen (N₂2+).” J. Phys. Chem. 95, 2125–2127 (2005)
2004
- Gillery, C., Rosmus, P., Werner, H. J., Stoll, H., & Maier, J. P. “A theoretical study of the electronically excited states in linear and cyclic C₆+.” Mol. Phys. 102, 2227–2236 (2004)
- Capecchi, G., & Werner, H. J. “Ab initio calculations of coupled potential energy surfaces for the Cl(2P3/2,2P1/2) + H₂reaction.” Phys. Chem. Chem. Phys. 6, 4975–4983 (2004)
- Schütz, M., Werner, H. J., Lindh, R., & Manby, F. R. “Analytical energy gradients for local second-order Moøller-Plesset perturbation theory using density fitting approximations.” J. Chem. Phys. 121, 737–750 (2004)
- Alexander, M. H., Capecchi, G., & Werner, H. J. “Details and consequences of the nonadiabatic coupling in the Cl( 2P) + H₂ reaction.” Faraday Discuss. 127, 59–72 (2004)
- Deskevich, M. P., Nesbitt, D. J., & Werner, H. J. “Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H₂O→HF+OH reaction paths.” J. Chem. Phys. 120, 7281–7289 (2004)
- Polly, R., Werner, H. J., Manby, F. R., & Knowles, P. J. “Fast Hartree-Fock theory using local density fitting approximations.” Mol. Phys. 102, 2311–2321 (2004)
- Wu, T., Werner, H. J., & Manthe, U. “First-principles theory for the H + CH₄ → H₂ + CH₃ reaction.” Science (80-. ). 306, 2227–2229 (2004)
- Alexander, M. H., Dagdigian, P. J., & Werner, H.-J. “Potential-energy surface control of the NH product state distribution in the decomposition reaction HN₃ (X1 A′)→ NH(a1Δ)+ N+ (X1 Σ+g).” Faraday Discuss. Chem. Soc. 91, 319–335 (2004)
- Skouteris, D., Laganà, A., Capecchi, G., & Werner, H. J. “Rotational and alignment effects in a multisurface wavepacket calculation for the Cl + H₂ reaction.” Phys. Chem. Chem. Phys. 6, 5000–5006 (2004)
- Skouteris, D., Laganà, A., Capecchi, G., & Werner, H.-J. “Rotational and alignment effects in a wave packet calculation for the Cl + H₂ reaction.” Int. J. Quantum Chem. 99, 577–584 (2004)
- Celani, P., Stoll, H., Werner, H. J., & Knowles, P. J. “The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer.” Mol. Phys. 102, 2369–2379 (2004)
- Balucani, N., Skouteris, D., Capozza, G., Segoloni, E., Casavecchia, P., Alexander, M. H., Capecchi, G., & Werner, H. J. “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, 5007–5017 (2004)
- Korona, T., Pflüger, K., & Werner, H. J. “The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities.” Phys. Chem. Chem. Phys. 6, 2059–2065 (2004)
- Marthe, U., Capecchi, G., & Werner, H. J. “The effect of spin-orbit coupling on the thermal rate constant of the H₂+ Cl → H + HCl reaction.” Phys. Chem. Chem. Phys. 6, 5026–5030 (2004)
- Werner, H.-J., Schinke, R., Dobbyn, A. J., Yamashita, K., Mordaunt, D. H., Fluethmann, H., Keller, H.-M., & Stumpf, M. “Unimolecular dissociations of HCO, HNO and HO₂: from regular to irregular dynamics.” Faraday Discuss. 102, 193 (2004)
- Skouteris, D., Laganà, A., Capecchi, G., & Werner, H. J. “Wave packet calculations for the Cl + H₂reaction.” Int. J. Quantum Chem. 96, 562–567 (2004)
2003
- Ko, C., Levine, B., Toniolo, A., Manohar, L., Olsen, S., Werner, H. J., & Martínez, T. J. “Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore.” J. Am. Chem. Soc. 125, 12710–12711 (2003)
- Werner, H., Kalcher, J., & Reinsch, E. “Accurate abinitio calculations of radiative transition probabilities between the A 3 Σ + u , B 3 Π g , W 3 Δ u , B ′ 3 Σ − u , and C 3 Π u states of N+.” J. Chem. Phys. 81, 2420–2431 (2003)
- Celani, P., & Werner, H. J. “Analytical energy gradients for internally contracted second-order multireference perturbation theory.” J. Chem. Phys. 119, 5044–5057 (2003)
- Rauhut, G., & Werner, H.-J. “Analytical energy gradients for local coupled-cluster methodsElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b105126c/.” Phys. Chem. Chem. Phys. 3, 4853–4862 (2003)
- Skouteris, D., Cartechini, L., Balucani, N., Casavecchia, P., Werner, H.-J., Capozza, G., Capecchi, G., Alexander, M. H., & Segoloni, E. “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 (2003)
- Pollet, R., Colonna, F., Leininger, T., Stoll, H., Werner, H. J., & Savin, A. “Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory.” Int. J. Quantum Chem. 91, 84–93 (2003)
- Werner, H. J., Manby, F. R., & Knowles, P. J. “Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations.” J. Chem. Phys. 118, 8149–8160 (2003)
- Korona, T., & Werner, H. J. “Local treatment of electron excitations in the EOM-CCSD method.” J. Chem. Phys. 118, 3006–3019 (2003)
- Diehr, M., Chambaud, G., & Werner, H. J. “Theoretical study of the dissociation and isomerization of NCS.” Zeitschrift Fur Phys. Chemie 217, 255–264 (2003)
2002
- Stark, K., Castillo, J. F., Martínez-Haya, B., Bañares, L., Werner, H.-J., Aoiz, F. J., & Manolopoulos, D. E. “Ab Initio Simulation of Molecular Beam Experiments for the F + H₂ → HF + H Reaction.” J. Phys. Chem. A 101, 6403–6414 (2002)
- Skouteris, D., Hartke, B., & Werner, H.-J. “Calculation of the Raman Spectrum of Photodissociating H₂ S around 195 nm †.” J. Phys. Chem. A 105, 2458–2467 (2002)
- Werner, H.-J., Kalvoda, S., Stoll, H., Dolg, M., & Paulus, B. “Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)₂₂ (n = 5–12) and B₄H₄.” Phys. Chem. Chem. Phys. 3, 514–522 (2002)
- Schütz, M., Rauhut, G., & Werner, H.-J. “Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H₂ O) n , n = 2−4.” J. Phys. Chem. A 102, 5997–6003 (2002)
- Alexander, M. H., Capecchi, G., & Werner, H. J. “Theoretical study of the validity of the Born-Oppenheimer approximation in the CL + H₂→ HCL + H reaction.” Science (80-. ). 296, 715–718 (2002)
- Keller, H.-M., Bauer, C., Werner, H.-J., Stumpf, M., Schröder, T., Stöck, C., Temps, F., Schinke, R., & Rosmus, P. “Unimolecular dissociation dynamics of highly vibrationally excited DCO(X̃ 2A). II. Calculation of resonance energies and widths and comparison with high-resolution spectroscopic data.” J. Chem. Phys. 106, 5359–5378 (2002)
2001
- Aoiz, F. J., Bañares, L., Castillo, J. F., Menéndez, M., Skouteris, D., & Werner, H. J. “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, 2074–2081 (2001)
- Skouteris, D., Werner, H.-J., Aoiz, F. J., Bañares, L., Castillo, J. F., Menéndez, M., Balucani, N., Cartechini, L., & Casavecchia, P. “Experimental and theoretical differential cross sections for the reactions Cl+H₂/D₂.” J. Chem. Phys. 114, 10662–10672 (2001)
2000
- Alexander, M. H., Manolopoulos, D. E., & Werner, H.-J. “An investigation of the F+H₂ reaction based on a full ab initio description of the open-shell character of the F(2P) atom.” J. Chem. Phys. 113, 11084–11100 (2000)
- Nicklass, A., Peterson, K. A., Berning, A., Werner, H.-J., & Knowles, P. J. “Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br.” J. Chem. Phys. 112, 5624–5632 (2000)
- Balucani, N., Cartechini, L., Casavecchia, P., Volpi, G. G., Aoiz, F. J., Bañares, L., Menéndez, M., Bian, W., & Werner, H. J. “Dynamics of the Cl+D₂ reaction: A comparison of crossed molecular beam experiments with quasi-classical trajectory calculations on a new ab initio potential energy surface.” Chem. Phys. Lett. 328, 500–508 (2000)
- Knowles, P. J., Hampel, C., & Werner, H.-J. “Erratum: ‘Coupled cluster theory for high spin, open shell reference wave functions’ [ J. Chem. Phys. 99 , 5219 (1993)].” J. Chem. Phys. 112, 3106–3107 (2000)
- Crespo, O., Laguna, A., Fernandez, E. J., Lopez-de Luzuriaga, J. M., Jones, P. G., Teichert, M., Monge, M., Pyykko, P., Runeberg, N., Schutz, M., & Werner, H. J. “Experimental and theoretical studies of the d8 - d10 Interaction between Pd(II) and Au(I): Bis(chloro[(phenylthiomethyl)diphenylphosphine]gold(I)) - Dichloropalladimn(II) and related systems.” Inorg. Chem. 39, 4786–4792 (2000)
- Bian, W., Liu, C., & Werner, H. J. “Fully ab initio potential energy surface for ClH₂ reactive system.” Sci. China, Ser. B Chem. 43, 396–404 (2000)
- Bian, W., & Werner, H. J. “Global ab initio potential energy surfaces for the CIH₂ reactive system.” J. Chem. Phys. 112, 220–229 (2000)
- Schütz, M., & Werner, H. J. “Local perturbative triples correction (T) with linear cost scaling.” Chem. Phys. Lett. 318, 370–378 (2000)
- Hetzer, G., Schütz, M., Stoll, H., & Werner, H.-J. “Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Møller–Plesset perturbation theory.” J. Chem. Phys. 113, 9443–9455 (2000)
- Celani, P., & Werner, H. J. “Multireference perturbation theory for large restricted and selected active space reference wave functions.” J. Chem. Phys. 112, 5546–5557 (2000)
- Gauss, J., & Werner, H. J. “NMR chemical shift calculations within local correlation methods: The GIAO-LMP2 approach.” Phys. Chem. Chem. Phys. 2, 2083–2090 (2000)
- Werner, H. J. “Perspective on ‘theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions.’” Theor. Chem. Acc. 103, 322–325 (2000)
- Alexander, M. H., Yang, X., Dagdigian, P. J., Berning, A., & Werner, H.-J. “Potential energy surfaces for the CN(X 2Σ+,A 2Π)Ar system and inelastic scattering within the A state.” J. Chem. Phys. 112, 781–791 (2000)
1999
- Rauhut, G., El Azhary, A., Eckert, F., Schumann, U., & Werner, H.-J. “Impact of local approximations on MP2 vibrational frequencies.” Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 55, 647–658 (1999)
- Schutz, M., Lindh, R., & Werner, H. J. “Integral-direct electron correlation methods.” Mol. Phys. 96, 719–733 (1999)
- Eckert, F., & Werner, H. J. “Local interpolation of ab initio potential energy surfaces for direct dynamics studies of chemical reactions.” Chem. Phys. Lett. 302, 208–214 (1999)
- Hetzer, G., Werner, H.-J., & Schütz, M. “Low-order scaling local electron correlation methods. I. Linear scaling local MP2.” J. Chem. Phys. 111, 5691–5705 (1999)
- Simah, D., Hartke, B., & Werner, H. J. “Photodissociation dynamics of H₂S on new coupled ab initio potential energy surfaces.” J. Chem. Phys. 111, 4523–4534 (1999)
- Manthe, U., Bian, W., & Werner, H. J. “Quantum-mechanical calculation of the thermal rate constant for the H₂+Cl → H+HCl reaction.” Chem. Phys. Lett. 313, 647–654 (1999)
- Hochlaf, M., Chambaud, G., Rosmus, P., Andersen, T., & Werner, H. J. “Quartet and sextet states of CS-.” J. Chem. Phys. 110, 11835–11840 (1999)
- Runeberg, N., Schütz, M., & Werner, H. J. “The aurophilic attraction as interpreted by local correlation methods.” J. Chem. Phys. 110, 7210–7215 (1999)
- Skouteris, D., Manolopoulos, D. E., Bian, W., Werner, H. J., Lai, L. H., & Liu, K. “Van der Waals interactions in the Cl + HD reaction.” Science (80-. ). 286, 1713–1716 (1999)
1998
- Bagatur’yants, A. A., Safonov, A. A., Stoll, H., & Werner, H. J. “Ab initio relativistic pseudopotential study of small silver and gold sulfide clusters (M2S)n, n=1 and 2.” J. Chem. Phys. 109, 3096–3107 (1998)
- Hartke, B., Schütz, M., & Werner, H. J. “Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2.” Chem. Phys. 239, 561–572 (1998)
- Hetzer, G., Pulay, P., & Werner, H. J. “Multipole approximation of distant pair energies in local MP2 calculations.” Chem. Phys. Lett. 290, 143–149 (1998)
- Castillo, J. F., Hartke, B., Werner, H. J., Aoiz, F. J., Bañares, L., & Martínez-Haya, B. “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, 7224–7237 (1998)
- Eckert, F., & Werner, H. J. “Reaction path following by quadratic steepest descent.” Theor. Chem. Acc. 100, 21–30 (1998)
- Alexander, M. H., Werner, H. J., & Manolopoulos, D. E. “Spin-orbit effects in the reaction of F(2P) with H₂.” J. Chem. Phys. 109, 5710–5713 (1998)
1997
- Eckert, F., Pulay, P., & Werner, H. J. “Ab initio geometry optimization for large molecules.” J. Comput. Chem. 18, 1473–1483 (1997)
- Loettgers, A., Untch, A., Keller, H.-M., Schinke, R., Werner, H.-J., Bauer, C., & Rosmus, P. “Ab initio study of the photodissociation of HCO in the first absorption band: Three-dimensional wave packet calculations including the X̃ 2 A′ − Ã 2 A ″ Renner–Teller coupling.” J. Chem. Phys. 106, 3186–3204 (1997)
- Schmelz, T., Rosmus, P., Berning, A., & Werner, H. J. “Bound rovibronic levels of the HeN+2 (A2Π) complex.” Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 53, 1133–1138 (1997)
- Leininger, T., Stoll, H., Werner, H. J., & Savin, A. “Combining long-range configuration interaction with short-range density functional.” Chem. Phys. Lett. 275, 151–160 (1997)
- Leininger, T., Berning, A., Nicklass, A., Stoll, H., Werner, H. J., & Flad, H. J. “Spin-orbit interaction in heavy group 13 atoms and TlAr.” Chem. Phys. 217, 19–27 (1997)
- Hartke, B., & Werner, H. J. “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, 430–438 (1997)
1996
- Yang, M., Alexander, M. H., Werner, H. J., & Bemish, R. J. “Ab initio and scaled potential energy surfaces for Ar-C₂H₂: Comparison with scattering and spectroscopic experiments.” J. Chem. Phys. 105, 10462–10471 (1996)
- Stark, K., & Werner, H. J. “An accurate multireference configuration interaction calculation of the potential energy surface for the F+H₂→HF+H reaction.” J. Chem. Phys. 104, 6515–6530 (1996)
- Baer, M., Faubel, M., Martinez‐Haya, B., Rusin, L. Y., Tappe, U., Toennies, J. P., Stark, K., & Werner, H. ‐J. “Integral and differential state‐to‐state cross‐sections for the reactions F+D₂(vᵢ=0, jᵢ)→DF(v_f,j_f)+D: A comparison between three‐dimensional quantum mechanical and experimental results.” J. Chem. Phys. 104, 2743–2745 (1996)
- Hampel, C., & Werner, H. J. “Local treatment of electron correlation in coupled cluster theory.” J. Chem. Phys. 104, 6286–6297 (1996)
- Castillo, J. F., Manolopoulos, D. E., Stark, K., & Werner, H. J. “Quantum mechanical angular distributions for the F+H₂reaction.” J. Chem. Phys. 104, 6531–6546 (1996)
- Aoiz, F. J., Bañares, L., Herrero, V. J., Stark, K., & Werner, H. J. “Reaction cross sections and rate constants for the F+H₂(D₂)→HF(DF)+H(D) reactions from quasiclassical trajectory calculations on a potential energy surface.” Chem. Phys. Lett. 254, 341–348 (1996)
- Alagia, M., Balucani, N., Casavecchia, P., Stranger, D., Volpi, G. G., Clary, D. C., Kliesch, A., & Werner, H.-J. “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, 389–409 (1996)
- Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., Tanarro, I., & Werner, H. J. “The F + HD reaction: Cross sections and rate constants on an ab initio potential energy surface.” Chem. Phys. Lett. 262, 175–182 (1996)
- Peterson, K. A., & Werner, H. J. “The photodissociation of ClO₂: Potential energy surfaces of OClO→Cl+O₂.” J. Chem. Phys. 105, 9823–9832 (1996)
- Keller, H. M., Floethmann, H., Dobbyn, A. J., Schinke, R., Werner, H. J., Bauer, C., & Rosmus, P. “The unimolecular dissociation of HCO. II. Comparison of calculated resonance energies and widths with high-resolution spectroscopic data.” J. Chem. Phys. 105, 4983–5004 (1996)
- Werner, H. J. “Third-order multireference perturbation theory The CASPT3 method.” Mol. Phys. 89, 645–661 (1996)
- Green, S., Keller, H. M., Schinke, R., & Werner, H. J. “Vibration-rotation excitation of CO by hot hydrogen atoms: Comparison of two potential energy surfaces.” J. Chem. Phys. 105, 5416–5422 (1996)
1995
- Esposti, A. D., Berning, A., & Werner, H. “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, 2067–2082 (1995)
- Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., & Werner, H. ‐J. “The F+HD→DF(HF)+H(D) reaction revisited: Quasiclassical trajectory study on an ab initio potential energy surface and comparison with molecular beam experiments.” J. Chem. Phys. 102, 9248–9262 (1995)
- Yang, M., Alexander, M. H., Werner, H. J., Hohmann, J., Neitsch, L., Stuhl, F., & Dagdigian, P. J. “The rotational relaxation of NH(c 1Π) in collisions with Ar: A combined theoretical and experimental investigation.” J. Chem. Phys. 102, 4069–4083 (1995)
- Werner, H. J., Bauer, C., Rosmus, P., Keller, H. M., Stumpf, M., & Schinke, R. “The unimolecular dissociation of HCO: I. Oscillations of pure CO stretching resonance widths.” J. Chem. Phys. 102, 3593–3611 (1995)
1994
- Woywod, C., Domcke, W., Sobolewski, A. L., & Werner, H. J. “Characterization of the S1-S2conical intersection in pyrazine using ab initio multiconfiguration self-consistent-field and multireference configuration-interaction methods.” J. Chem. Phys. 100, 1400–1413 (1994)
- Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., & Werner, H. J. “Classical dynamics for the F + H₂ → HF + H reaction on a new ab initio potential energy surface. A direct comparison with experiment.” Chem. Phys. Lett. 223, 215–226 (1994)
- Baer, M., Loesch, H. J., Werner, H. J., & Last, I. “Integral and differential cross sections for the Li+HF→LiF+H process. A comparison between jzquantum mechanical and experimental results.” Chem. Phys. Lett. 219, 372–378 (1994)
- Berning, A., & Werner, H. J. “Quantum scattering studies of electronically inelastic collisions of N++(X 2Σg+, A 2Πu) with He.” J. Chem. Phys. 100, 1953–1967 (1994)
- Miller, S. M., Clary, D. C., Kliesch, A., & Werner, H. J. “Rotationally inelastic and bound state dynamics of h2-oh(X2it).” Mol. Phys. 83, 405–428 (1994)
- AndreaLoettgers, AgatheUntch, MichaelStumpf, ReinhardSchinke, Hans-JoachimWerner, CorneliaBauer, & PavelRosmus. “The Renner-Teller-induced predissociation of HCO(Ã 2A′): Wavepacket calculations using new ab initio potential energy surfaces.” Chem. Phys. Lett. 230, 290–298 (1994)
1993
- Dagdigian, P. J., Patel-Misra, D., Berning, A., Werner, H. J., & Alexander, M. H. “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, 8580–8592 (1993)
- Peterson, K. A., & Werner, H. “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, 302–307 (1993)
- Knowles, P. J., Hampel, C., & Werner, H. J. “Coupled cluster theory for high spin, open shell reference wave functions.” J. Chem. Phys. 99, 5219–5227 (1993)
- Spielfiedel, A., Feautrier, N., Chabaud, G., Feautrier, N., & Werner, H. J. “The first dipole-allowed electronic transition 11Σ+u-X1Σ+gof CO₂.” Chem. Phys. Lett. 216, 162–166 (1993)
- Brommer, M., Weis, B., Follmeg, B., Rosmus, P., Carter, S., Handy, N. C., Werner, H., & Knowles, P. J. “Theoretical spin–rovibronic 2 A 1 (Π u )– 2 B 1 spectrum of the H₂O+ , HDO + , and D₂O + cations.” J. Chem. Phys. 98, 5222–5234 (1993)
1992
- Hampel, C., Peterson, K. A., & Werner, H. J. “A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods.” Chem. Phys. Lett. 190, 1–12 (1992)
- Spielfiedel, A., Feautrier, N., Cossart‐Magos, C., Chambaud, G., Rosmus, P., Werner, H. ‐J., & Botschwina, P. “Bent valence excited states of CO₂.” J. Chem. Phys. 97, 8382–8388 (1992)
- Knowles, P. J., & Werner, H. J. “Internally contracted multiconfiguration-reference configuration interaction calculations for excited states.” Theor. Chim. Acta 84, 95–103 (1992)
- Peterson, K. A., & Werner, H. J. “Multireference configuration interaction calculations of the low-lying electronic states of ClO₂.” J. Chem. Phys. 96, 8948–8961 (1992)
- Sölter, D., Werner, H. J., Von Dirke, M., Untch, A., Vegiri, A., & Schinke, R. “The photodissociation of CINO through excitation in the T1 state: An ab initio study.” J. Chem. Phys. 97, 3357–3374 (1992)
1991
- Knowles, P. J., Stark, K., & Werner, H. J. “A full-CI study of the energetics of the reaction F + H₂ → HF+H.” Chem. Phys. Lett. 185, 555–561 (1991)
- Senekowitsch, J., Oneil, S. V., Werner, H. J., & Knowles, P. J. “Ab initio characterization of NF₂+.” J. Phys. D. Appl. Phys. 24, 1529–1538 (1991)
- Glenewinkel‐Meyer, Th., Müller, B., Ottinger, Ch., Rosmus, P., Knowles, P. J., & Werner, H. ‐J. “Abinitio calculations on the four lowest electronic states of AlF+ and AlCl+.” J. Chem. Phys. 95, 5133–5141 (1991)
- Werner, H. J., & Knowles, P. J. “Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N₂.” J. Chem. Phys. 94, 1264–1270 (1991)
- Busch, T., Esposti, A. D., & Werner, H. J. “Analytical energy gradients for multiconfiguration self-consistent field wave functions with frozen core orbitals.” J. Chem. Phys. 94, 6708–6715 (1991)
- Chakravarty, C., Clary, D. C., Degli Esposti, A., & Werner, H. J. “Calculations on vibrational predissociation of Ar-OH (A2Σ+).” J. Chem. Phys. 95, 8149–8165 (1991)
- Mänz, U., Reinsch, E. A., Rosmus, P., Werner, H. J., & Neil, S. O. “Dissociation of NH₃ to NH + H₂.” J. Chem. Soc. Faraday Trans. 87, 1809–1814 (1991)
- Schmelz, T., Chambaud, G., Rosmus, P., Köppel, H., Cederbaum, L., & Werner, H.-J. “Electronic states of the O3+ radical cation.” Chem. Phys. Lett. 183, 209–216 (1991)
- Polanyi, J. C., Neumark, D. M., Schatz, G., Truhlar, D. G., Valentini, J. J., Taylor, H., Balint-Kurti, G. G., Manolopoulos, D. E., Child, M. S., Manz, J., Kubach, C., Bowman, J. M., Laganà, A., Aguilar, A., Gimenez, X., Lucas, J. M., Dixon, R. N., … Burnett, K. “General discussion.” Faraday Discuss. Chem. Soc. 91, 111–172 (1991)
- Spielfiedel, A., Feautrier, N., Chambaud, G., Rosmus, P., & Werner, H. J. “Interactions of Rydberg and valence states in CO₂.” Chem. Phys. Lett. 183, 16–20 (1991)
- Glenewinkel-Meyer, T., Ottinger, C., Rosmus, P., & Werner, H. J. “MRCI potential energy functions for the charge transfer reactions H+ + HCl(X1Σ+)→ H + HCl+ (X2Πi, A 2Σ+).” Chem. Phys. 152, 409–427 (1991)
- Follmeg, B., Werner, H. J., & Rosmus, P. “On the rotational angular momentum polarization in N+₂-He. Classical trajectory and hard-ellipsoid model calculations.” J. Chem. Phys. 95, 979–985 (1991)
- Alexander, M. H., & Werner, H. “Rotationally inelastic collisions of Li 2 ( A 1 Σ + u ) with Ne: Fully abinitio cross sections and comparison with experiment.” J. Chem. Phys. 95, 6524–6535 (1991)
- Brommer, M., Chambaud, G., Reinsch, E., Rosmus, P., Spielfiedel, A., Feautrier, N., & Werner, H. “Theoretical potential energy function and rovibronic spectrum of CO + 2 ( X 2 Π g ).” J. Chem. Phys. 94, 8070–8082 (1991)
- Fischer, I., Bondybey, V. E., Rosmus, P., & Werner, H. J. “Theoretical study of the electronic states of BeLi and Be2+.” Chem. Phys. 151, 295–308 (1991)
1990
- Werner, H. J., & Knowles, P. J. “A comparison of variational and non-variational internally contracted multiconfiguration-reference configuration interaction calculations.” Theor. Chim. Acta 78, 175–187 (1990)
- Alexander, M. H., Werner, H. J., Hemmer, T., & Knowles, P. J. “Ab initio study of the energetics of the spin-allowed and spin-forbidden decomposition of HN3.” J. Chem. Phys. 93, 3307–3318 (1990)
- Esposti, A. D., & Werner, H. “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, 3351–3366 (1990)
- Senekowitsch, J., ONeil, S. V., Werner, H., & Knowles, P. J. “Abinitio calculation of the X 2 Σ + and A 2 Π states of CF+.” J. Chem. Phys. 93, 562–569 (1990)
- Chakravarty, C., Clary, D. C., Degli Esposti, A., & Werner, H. J. “Calculation of the electronic spectrum for Ar-OH.” J. Chem. Phys. 93, 3367–3378 (1990)
- Miller, P. J., Rogers, S. A., Senekowitsch, J., Oneil, S. V., Leone, S. R., Werner, H.-J., & Knowles, P. J. “Multireference—configuration interaction (MRCI) calculations of ClO₂+ and experimental observation via electron impact ionization of H₂S.” Int. J. Mass Spectrom. Ion Process. 100, 505–519 (1990)
- Werner, H. J., Spielfiedel, A., Feautrier, N., Chambaud, G., & Rosmus, P. “On the Rathenau bands in the absorption spectrum of CO₂.” Chem. Phys. Lett. 175, 203–208 (1990)
- Senekowitsch, J., Carter, S., Rosmus, P., & Werner, H. J. “Potential energy and dipole moment functions of the HCS radical.” Chem. Phys. 147, 281–292 (1990)
- Jörg, A., Esposti, A. D., & Werner, H. “Quantum scattering study of rotational energy transfer in OH( A 2 Σ + , v ’=0) in collisions with He( 1 S ).” J. Chem. Phys. 93, 8757–8763 (1990)
- Peterson, K. A., Claude Woods, R., Rosmus, P., & Werner, H. J. “Spectroscopic properties of the X1Σ+ and a 3Π electronic states of CF+, SiF+, and CCl+ by multireference configuration interaction.” J. Chem. Phys. 93, 1889–1894 (1990)
- Follmeg, B., Rosmus, P., & Werner, H. J. “Theoretical investigation of collision induced rotational alignment in N+₂-He.” J. Chem. Phys. 93, 4687–4698 (1990)
- Blöcker, J. H., Reinsch, E.-A., Rosmus, P., Werner, H.-J., & Knowles, P. J. “Theoretical radiative transition probabilities of the CS+ ion.” Chem. Phys. 147, 99–108 (1990)
- Alexander, M. H., Berning, A., Esposti, A. D., Joerg, A., Kliesch, A., & Werner, H. ‐J. “Theoretical Studies of Collision‐induced Energy Transfer in Electronically Excited States.” Berichte Der Bunsen-Gesellschaft-Physical Chem. Chem. Phys. 94, 1253–1262 (1990)
1989
- Weis, B., Carter, S., Rosmus, P., Werner, H. J., & Knowles, P. J. “A theoretical rotationally resolved infrared spectrum for H₂O+(X̃2B₁).” J. Chem. Phys. 91, 2818–2833 (1989)
- Furio, N., Ali, A., Dagdigian, P. J., & Werner, H. J. “Laser excitation of the overlapping CN B-A (8, 7) and B-X (8, 11) bands: The relative phase of the B-A and B-X transition moments.” J. Mol. Spectrosc. 134, 199–213 (1989)
- Werner, H., Follmeg, B., Alexander, M. H., & Lemoine, D. “Quantum scattering studies of electronically inelastic collisions of CN ( X 2 Σ + , A 2 Π) with He.” J. Chem. Phys. 91, 5425–5439 (1989)
- Senekowitsch, J., Carter, S., Zilch, A., Werner, H. J., Handy, N. C., & Rosmus, P. “Theoretical rotational-vibrational spectrum of H₂S.” J. Chem. Phys. 90, 783–794 (1989)
- Oneil, S. V., Nesbitt, D. J., Rosmus, P., Werner, H. J., & Clary, D. C. “Weakly bound NeHF.” J. Chem. Phys. 91, 711–721 (1989)
1988
- Senekowitsch, J., Carter, S., Werner, H. J., & Rosmus, P. “Ab initio calculations of the vibration-rotation spectrum of HCS-.” J. Chem. Phys. 88, 2641–2651 (1988)
- Miller, S., Tennyson, J., Follmeg, B., Rosmus, P., & Werner, H. J. “Ab initio investigation of the bound rovibrational states in the electronic ground state of HeN+₂.” J. Chem. Phys. 89, 2178–2184 (1988)
- Werner, H. J., Follmeg, B., & Alexander, M. H. “Adiabatic and diabetic potential energy surfaces for collisions of CN (X 2Σ+, A 2Π) with He.” J. Chem. Phys. 89, 3139–3151 (1988)
- Werner, H. J., & Knowles, P. J. “An efficient internally contracted multiconfiguration-reference configuration interaction method.” J. Chem. Phys. 89, 5803–5814 (1988)
- Knowles, P. J., & Werner, H. J. “An efficient method for the evaluation of coupling coefficients in configuration interaction calculations.” Chem. Phys. Lett. 145, 514–522 (1988)
- Alexander, M. H., Werner, H., & Dagdigian, P. J. “Energetics and spin‐ and Λ‐doublet selectivity in the infrared multiphoton dissociation HN₃ ( X̃1 A ’)→N+ ( X1 Σ+ g )+NH( X3Σ₂ , a1Δ): Theory.” J. Chem. Phys. 89, 1388–1400 (1988)
- Knowles, P. J., Rosmus, P., & Werner, H. J. “On the assignment of the electronically excited singlet states in linear CO₂.” Chem. Phys. Lett. 146, 230–235 (1988)
- Knowles, P. J., Werner, H. J., Hay, P. J., & Cartwright, D. C. “The A2Π-X2Σ+red and B2Σ+-X2Σ+violet systems of the CN radical: Accurate multireference configuration interaction calculations of the radiative transition probabilities.” J. Chem. Phys. 89, 7334–7343 (1988)
- Mänz, U., Rosmus, P., Werner, H. J., & Botschwina, P. “The first excited triplet state of NH₃.” Chem. Phys. 122, 387–393 (1988)
- Senekowitsch, J., Zilch, A., Carter, S., Werner, H. J., Rosmus, P., & Botschwina, P. “Theoretical calculations of the vibrational transition probabilities in hydrogen selenide.” Chem. Phys. 122, 375–386 (1988)
1987
- McCarthy, M. I., Rosmus, P., Werner, H. ‐J., Botschwina, P., & Vaida, V. “Dissociation of NH 3 to NH₂ +H.” J. Chem. Phys. 86, 6693–6700 (1987)
- Werner, H. J., Mänz, U., & Rosmus, P. “On the structure and stability of the H₂O- ion.” J. Chem. Phys. 87, 2913–2918 (1987)
- ONeil, S. V., Rosmus, P., & Werner, H. ‐J. “The radiative lifetime of A 1 Π u C 2.” J. Chem. Phys. 87, 2847–2853 (1987)
- Vaida, V., McCarthy, M. I., Engelking, P. C., Rosmus, P., Werner, H. ‐J., & Botschwina, P. “The ultraviolet absorption spectrum of the A ̃ 1 A ‘ 2 ← X̃1 A 1 transition of jet‐cooled ammonia.” J. Chem. Phys. 86, 6669–6676 (1987)
- Rosmus, P., Botschwina, P., Werner, H. ‐J., Vaida, V., Engelking, P. C., & McCarthy, M. I. “Theoretical A 1 A ‘ 2 – X1 A 1 absorption and emission spectrum of ammonia.” J. Chem. Phys. 86, 6677–6692 (1987)
- Folomeg, B., Rosmus, P., & Werner, H. J. “Vibration-rotation transition probabilities in CH+ and CD+.” Chem. Phys. Lett. 136, 562–565 (1987)
- Senekowitsch, J., Carter, S., Werner, H. J., & Rosmus, P. “Vibrational radiative lifetimes in H₂Se and HCS-.” Chem. Phys. Lett. 140, 375–380 (1987)
1986
- Botschwina, P., Zilch, A., Werner, H. J., Rosmus, P., & Reinsch, E. A. “Ab initio calculation of potential energy surfaces and spectroscopic properties of H₂S and H₃S+.” J. Chem. Phys. 85, 5107–5116 (1986)
- Botschwina, P., Zilch, A., Rosmus, P., Werner, H. ‐J., & Reinsch, E. ‐A. “An abinitio calculation of the near‐equilibrium potential energy surface and vibrational frequencies of H₂ Br+ and its isotopomers.” J. Chem. Phys. 84, 1683–1686 (1986)
- Werner, H. J., & Buckingham, A. D. “An accurate ab initio calculation of the dipole moment function of GeH.” Chem. Phys. Lett. 125, 433–437 (1986)
- ONeil, S. V., Rosmus, P., Norcross, D. W., & Werner, H. J. “Bound electronic states of HCl₂.” J. Chem. Phys. 85, 7232–7240 (1986)
- Mänz, U., Zilch, A., Rosmus, P., & Werner, H. J. “MCSCF-CI calculations of infrared transition probabilities in the CH₂ and NH₂ ions.” J. Chem. Phys. 84, 5037–5044 (1986)
- Senekowitsch, J., Rosmus, P., Werner, H. J., & Larsson, M. “MCSCF-CI Calculations of Radiative Transition Probabilities of PH and PD.” Zeitschrift Fur Naturforsch. - Sect. A J. Phys. Sci. 41, 719–723 (1986)
- Rosmus, P., Werner, H. J., Reinsch, E. A., & Larsson, M. “Multireference CI calculations of radiative transition probabilities between low lying quartet states of the C₂+ ion.” J. Electron Spectros. Relat. Phenomena 41, 289–296 (1986)
- 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)
- Langhoff, S. R., Werner, H. J., & Rosmus, P. “Theoretical transition probabilities for the OH meinel system.” J. Mol. Spectrosc. 118, 507–529 (1986)
- Banks, A. J., Clary, D. C., & Werner, H. ‐J. “Vibrational relaxation of N+ by collision with He atoms.” J. Chem. Phys. 84, 3788–3797 (1986)
1985
- Werner, H. J., & Knowles, P. J. “A second order multiconfiguration SCF procedure with optimum convergence.” J. Chem. Phys. 82, 5053–5063 (1985)
- Senekowitsch, J., Werner, H., Rosmus, P., Reinsch, E., & ONeil, S. V. “Abinitio calculations of radiative transition probabilities in SH, SH+ , and SH −.” J. Chem. Phys. 83, 4661–4667 (1985)
- Knowles, P. J., & Werner, H. J. “An efficient second-order MC SCF method for long configuration expansions.” Chem. Phys. Lett. 115, 259–267 (1985)
- Werner, H. J., & Martin, R. L. “Unlinked cluster and relativistic contributions to the bonding in Cu₂.” Chem. Phys. Lett. 113, 451–456 (1985)
1984
- Senekowitsch, J., Rosmus, P., Domcke, W., & Werner, H. J. “An accurate potential energy function of the H₂₂ ion at large internuclear distances.” Chem. Phys. Lett. 111, 211–214 (1984)
- Werner, H. J. “Molecular properties from MCSCF-SCEP wave functions. II. Calculation of electronic transition moments.” J. Chem. Phys. 80, 5080–5084 (1984)
- Rosmus, P., & Werner, H. J. “Multireference-CI calculations of radiative transition probabilities in C₂₂.” J. Chem. Phys. 80, 5085–5088 (1984)
- Werner, H. J., Rosmus, P., Schätzl, W., & Meyer, W. “PNO-CEPA and MCSCF-SCEP calculations of transition probabilities in OH, HF+, and HCl+.” J. Chem. Phys. 80, 831–839 (1984)
- Clary, D. C., & Werner, H. J. “Quantum calculations on the rate constant for the O + OH reaction.” Chem. Phys. Lett. 112, 346–350 (1984)
- Handy, N. C., Nobes, R. H., & Werner, H. J. “The ethylene radical cation: Twisted or planar?” Chem. Phys. Lett. 110, 459–463 (1984)
1983
- Werner, H. J., Rosmus, P., & Reinsch, E. A. “Molecular properties from MCSCF-SCEP wave functions. I. Accurate dipole moment functions of OH, OH₂, and OH+.” J. Chem. Phys. 79, 905–916 (1983)
1982
- Rosmus, P., Werner, H. J., & Grimm, M. “Ab initio calculations of infrared transition rates in the ground states of BF and BF+.” Chem. Phys. Lett. 92, 250–256 (1982)
- Klein, R., Rosmus, P., & Werner, H. J. “Ab initio calculations of low lying states of the BH+and AIH+ions.” J. Chem. Phys. 77, 3559–3570 (1982)
- Werner, H. J., Rosmus, P., & Grimm, M. “Ab initio calculations of radiative transition probabilities in the X1σ+state of SiO and the X2σ+and A2Π states of SiO+.” Chem. Phys. 73, 169–178 (1982)
- Werner, H. J., & Rosmus, P. “Ab initio calculations of radiative transition probabilities in the X1Σ+ground state of the NO+ion.” J. Mol. Spectrosc. 96, 362–367 (1982)
- Rosmus, P., & Werner, H. J. “Ab initio calculations of radiative transition probabilities in the X2∑+and A2n electronic states of CO+.” Mol. Phys. 47, 661–672 (1982)
- Werner, H. J., & Reinsch, E. A. “The self-consistent electron pairs method for multiconfiguration reference state functions.” J. Chem. Phys. 76, 3144–3156 (1982)
1981
- Werner, H. J., & Meyer, W. “A quadratically convergent MCSCF method for the simultaneous optimization of several states.” J. Chem. Phys. 74, 5794–5801 (1981)
- Werner, H. J., Reinsch, E. A., & Rosmus, P. “Ab initio calculation of the dipole moment function of hydrogen iodide.” Chem. Phys. Lett. 78, 311–315 (1981)
- Werner, H. J. “MCSCF calculation of the dipole moment function of CO.” Mol. Phys. 44, 111–123 (1981)
- Werner, H. J., & Meyer, W. “MCSCF study of the avoided curve crossing of the two lowest1∑+states of LiF.” J. Chem. Phys. 74, 5802–5807 (1981)
1980
- Werner, H. J., & Meyer, W. “A quadratically convergent multiconfiguration-self-consistent field method with simultaneous optimization of orbitals and Cl coefficients.” J. Chem. Phys. 73, 2342–2356 (1980)
- Rosmus, P., & Werner, H. J. “Einstein transition-probability coefficients in the electronic ground states of the diatomic hydrides.” J. Mol. Struct. 60, 405–408 (1980)
- Werner, H. J., & Rosmus, P. “Theoretical dipole moment functions of the HF, HCl, and HBr molecules.” J. Chem. Phys. 73, 2319–2328 (1980)
1978
- Werner, H. J., Schulten, K., & Weller, A. “Electron transfer and spin exchange contributing to the magnetic field dependence of the primary photochemical reaction of bacterial photosynthesis.” BBA - Bioenerg. 502, 255–268 (1978)
- Werner, H. J., Staerk, H., & Weiler, A. “Solvent, isotope, and magnetic field effects in the geminate recombination of radical ion pairs.” J. Chem. Phys. 68, 2419–2426 (1978)
- Schomburg, H., Staerk, H., Weller, A., & Werner, H. J. “Temperature dependence of the geminate recombination of radical ion pairs.” Chem. Phys. Lett. 56, 399–403 (1978)
1977
- Werner, H. J., Schulten, Z., & Schulten, K. “Theory of the magnetic field modulated geminate recombination of radical ion pairs in polar solvents: Application to the pyrene-N,N-dimethylaniline system.” J. Chem. Phys. 67, 646–663 (1977)
1976
- Werner, H. J., & Meyer, W. “Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms.” Phys. Rev. A 13, 13–16 (1976)
- Schulten, K., Staerk, H., Weller, A., Werner, H.-J., & Nickel, B. “Magnetic Field Dependence of the Geminate Recombination of Radical Ion Pairs in Polar Solvents.” Zeitschrift Fur Phys. Chemie-Frankfurt 101, 371–390 (1976)
- Werner, H.-J., & Meyer, W. “PNO-CI and PNO-CEPA studies of electron correlation effects.” Mol. Phys. 31, 855–872 (1976)