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Hans-Joachim Werner - Publications

Affiliations: 
Theoretical Chemistry University of Stuttgart, Germany 
Website:
http://www.theochem.uni-stuttgart.de/~werner/

114 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 von Szentpály L, Schwarz WHE, Stoll H, Werner HJ. Correspondence on "Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon". Angewandte Chemie (International Ed. in English). PMID 31287191 DOI: 10.1002/anie.201812959  0.48
2019 Kreplin DA, Knowles PJ, Werner HJ. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. The Journal of Chemical Physics. 150: 194106. PMID 31117783 DOI: 10.1063/1.5094644  1
2019 Hallmen PP, Werner HJ, Kats D, Lenz S, Rauhut G, Stoll H, van Slageren J. Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes. Physical Chemistry Chemical Physics : Pccp. PMID 31049517 DOI: 10.1039/c9cp00785g  0.48
2018 Krause C, Werner HJ. 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. PMID 30571916 DOI: 10.1021/acs.jctc.8b01012  0.48
2017 Győrffy W, Knizia G, Werner HJ. Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 147: 214101. PMID 29221401 DOI: 10.1063/1.5003065  0.8
2015 Werner HJ, 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. Journal of Chemical Theory and Computation. 11: 484-507. PMID 26580908 DOI: 10.1021/ct500725e  0.8
2015 Ma Q, Werner HJ. Scalable Electron Correlation Methods. 2. Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size. Journal of Chemical Theory and Computation. 11: 5291-304. PMID 26574323 DOI: 10.1021/acs.jctc.5b00843  1
2015 Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. What Is the Price of Open-Source Software? The Journal of Physical Chemistry Letters. 6: 2751-4. PMID 26266858 DOI: 10.1021/acs.jpclett.5b01258  1
2015 Kats D, Kreplin D, Werner HJ, Manby FR. Accurate thermochemistry from explicitly correlated distinguishable cluster approximation. The Journal of Chemical Physics. 142: 064111. PMID 25681891 DOI: 10.1063/1.4907591  1
2015 Köppl C, Werner HJ. On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals Journal of Chemical Physics. 142. DOI: 10.1063/1.4918772  1
2015 Werner HJ, 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 Journal of Chemical Theory and Computation. 11: 484-507. DOI: 10.1021/ct500725e  1
2015 Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. What is the price of open-source software? Journal of Physical Chemistry Letters. 6: 2751-2754. DOI: 10.1021/acs.jpclett.5b01258  1
2015 Chughtai SS, Werner H. An interconnected systems approach to flow transition control Notes On Numerical Fluid Mechanics and Multidisciplinary Design. 127: 131-145. DOI: 10.1007/978-3-319-11967-0_9  0.01
2014 Klein JE, Miehlich B, Holzwarth MS, Bauer M, Milek M, Khusniyarov MM, Knizia G, Werner HJ, Plietker B. The electronic ground state of [Fe(CO)3 (NO)](-) : a spectroscopic and theoretical study. Angewandte Chemie (International Ed. in English). 53: 1790-4. PMID 24482198 DOI: 10.1002/anie.201309767  1
2014 Hajdok I, Bona A, Werner HJ, Kerres J. Synthesis and characterization of fluorinated and sulfonated poly(arylene ether-1,3,4-oxadiazole) derivatives and their blend membranes European Polymer Journal. 52: 76-87. DOI: 10.1016/j.eurpolymj.2013.12.003  1
2013 Bross DH, Hill JG, Werner HJ, Peterson KA. Explicitly correlated composite thermochemistry of transition metal species. The Journal of Chemical Physics. 139: 094302. PMID 24028112 DOI: 10.1063/1.4818725  1
2013 Gy?rffy W, Shiozaki T, Knizia G, Werner HJ. Analytical energy gradients for second-order multireference perturbation theory using density fitting. The Journal of Chemical Physics. 138: 104104. PMID 23514462 DOI: 10.1063/1.4793737  1
2013 Schütz M, Yang J, Chan GK, Manby FR, Werner HJ. The orbital-specific virtual local triples correction: OSV-L(T). The Journal of Chemical Physics. 138: 054109. PMID 23406100 DOI: 10.1063/1.4789415  1
2013 Shiozaki T, Woywod C, Werner HJ. Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method. Physical Chemistry Chemical Physics : Pccp. 15: 262-9. PMID 23160235 DOI: 10.1039/c2cp43381h  1
2013 Werner HJ. Editorial Molecular Physics. 111: 3168. DOI: 10.1080/00268976.2013.819668  1
2013 Shiozaki T, Werner HJ. Multireference explicitly correlated F12 theories Molecular Physics. 111: 607-630. DOI: 10.1080/00268976.2013.779393  1
2012 Rommel JB, Liu Y, Werner HJ, Kästner J. Role of tunneling in the enzyme glutamate mutase. The Journal of Physical Chemistry. B. 116: 13682-9. PMID 23127187 DOI: 10.1021/jp308526t  1
2012 Yang J, Chan GK, Manby FR, Schütz M, Werner HJ. The orbital-specific-virtual local coupled cluster singles and doubles method. The Journal of Chemical Physics. 136: 144105. PMID 22502499 DOI: 10.1063/1.3696963  1
2012 Krause C, Werner HJ. Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals. Physical Chemistry Chemical Physics : Pccp. 14: 7591-604. PMID 22491497 DOI: 10.1039/c2cp40231a  1
2012 Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M. Molpro: A general-purpose quantum chemistry program package Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 242-253. DOI: 10.1002/wcms.82  1
2011 Knizia G, Li W, Simon S, Werner HJ. Determining the Numerical Stability of Quantum Chemistry Algorithms. Journal of Chemical Theory and Computation. 7: 2387-2398. PMID 26606614 DOI: 10.1021/ct200239p  1
2011 Adler TB, Werner HJ. An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit. The Journal of Chemical Physics. 135: 144117. PMID 22010708 DOI: 10.1063/1.3647565  1
2011 Werner HJ, Schütz M. An efficient local coupled cluster method for accurate thermochemistry of large systems. The Journal of Chemical Physics. 135: 144116. PMID 22010707 DOI: 10.1063/1.3641642  1
2011 Shiozaki T, Gyorffy W, Celani P, Werner HJ. Communication: extended multi-state complete active space second-order perturbation theory: energy and nuclear gradients. The Journal of Chemical Physics. 135: 081106. PMID 21895152 DOI: 10.1063/1.3633329  1
2011 Shamasundar KR, Knizia G, Werner HJ. A new internally contracted multi-reference configuration interaction method. The Journal of Chemical Physics. 135: 054101. PMID 21823684 DOI: 10.1063/1.3609809  1
2011 Lique F, Li G, Werner HJ, Alexander MH. Communication: non-adiabatic coupling and resonances in the F + H2 reaction at low energies. The Journal of Chemical Physics. 134: 231101. PMID 21702542 DOI: 10.1063/1.3603453  1
2011 Shiozaki T, Werner HJ. Explicitly correlated multireference configuration interaction with multiple reference functions: avoided crossings and conical intersections. The Journal of Chemical Physics. 134: 184104. PMID 21568494 DOI: 10.1063/1.3587632  1
2011 Shiozaki T, Knizia G, Werner HJ. Explicitly correlated multireference configuration interaction: MRCI-F12. The Journal of Chemical Physics. 134: 034113. PMID 21261336 DOI: 10.1063/1.3528720  1
2011 Peterson KA, Krause C, Stoll H, Hill JG, Werner HJ. Application of explicitly correlated coupled-cluster methods to molecules containing post-3 d main group elements Molecular Physics. 109: 2607-2623. DOI: 10.1080/00268976.2011.624129  1
2011 Werner HJ. Molecular Physics: Editorial Molecular Physics. 109: 1413. DOI: 10.1080/00268976.2011.579754  1
2011 Werner HJ, Knizia G, Manby FR. Explicitly correlated coupled cluster methods with pair-specific geminals Molecular Physics. 109: 407-417. DOI: 10.1080/00268976.2010.526641  1
2011 Argyrakis W, Köppl C, Werner HJ, Frey W, Baro A, Laschat S. A combined quantum mechanical and experimental approach towards chiral diketopiperazine hydroperoxides Journal of Physical Organic Chemistry. 24: 682-692. DOI: 10.1002/poc.1809  1
2010 Shiozaki T, Werner HJ. Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12. The Journal of Chemical Physics. 133: 141103. PMID 20949980 DOI: 10.1063/1.3489000  1
2010 Dieterich JM, Werner HJ, Mata RA, Metz S, Thiel W. Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations. The Journal of Chemical Physics. 132: 035101. PMID 20095751 DOI: 10.1063/1.3280164  1
2010 Werner HJ, Knizia G, Adler TB, Marchetti O. Benchmark studies for explicitly correlated perturbation- and coupled cluster theories Zeitschrift Fur Physikalische Chemie. 224: 493-511. DOI: 10.1524/zpch.2010.6120  1
2010 Goll E, Werner HJ, Stoll H. Coupling of short-range density-functional with long-range post-hartree-fock methods Zeitschrift Fur Physikalische Chemie. 224: 481-491. DOI: 10.1524/zpch.2010.6119  1
2010 Chabbal S, Stoll H, Werner HJ, Leininger T. Analytic gradients for the combined sr-DFT/lr-MP2 method: Application to weakly bound systems Molecular Physics. 108: 3373-3382. DOI: 10.1080/00268976.2010.510807  1
2010 Werner HJ, Knowles PJ, Rauhut G, Stoll H. Molecular Physics: Editorial Molecular Physics. 108: 221-222. DOI: 10.1080/00268971003718284  1
2009 Hill JG, Peterson KA, Knizia G, Werner HJ. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. The Journal of Chemical Physics. 131: 194105. PMID 19929044 DOI: 10.1063/1.3265857  1
2009 Marchetti O, Werner HJ. Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method. The Journal of Physical Chemistry. A. 113: 11580-5. PMID 19807061 DOI: 10.1021/jp9059467  1
2009 Adler TB, Werner HJ. Local explicitly correlated coupled-cluster methods: efficient removal of the basis set incompleteness and domain errors. The Journal of Chemical Physics. 130: 241101. PMID 19566135 DOI: 10.1063/1.3160675  1
2009 Adler TB, Werner HJ, Manby FR. Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules. The Journal of Chemical Physics. 130: 054106. PMID 19206957 DOI: 10.1063/1.3040174  1
2009 Rauhut G, Knizia G, Werner HJ. Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory. The Journal of Chemical Physics. 130: 054105. PMID 19206956 DOI: 10.1063/1.3070236  1
2009 Knizia G, Adler TB, Werner HJ. Simplified CCSD(T)-F12 methods: theory and benchmarks. The Journal of Chemical Physics. 130: 054104. PMID 19206955 DOI: 10.1063/1.3054300  1
2009 Botschwinat P, Oswald R, Knizia G, Werner HJ. High-level ab-initio calculations for astrochemically relevant polyynes (HC211H), their isomers (C2H2) and their anions (C2W) Zeitschrift Fur Physikalische Chemie. 223: 447-460. DOI: 10.1524/zpch.2009.6038  1
2008 Werner HJ. Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 129: 101103. PMID 19044900 DOI: 10.1063/1.2982419  1
2008 Wang X, Dong W, Xiao C, Che L, Ren Z, Dai D, Wang X, Casavecchia P, Yang X, Jiang B, Xie D, Sun Z, Lee SY, Zhang DH, Werner HJ, et al. The extent of non-Born-Oppenheimer coupling in the reaction of Cl(2P) with para-H2. Science (New York, N.Y.). 322: 573-6. PMID 18948537 DOI: 10.1126/science.1163195  1
2008 Marchetti O, Werner HJ. Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions. Physical Chemistry Chemical Physics : Pccp. 10: 3400-9. PMID 18535723 DOI: 10.1039/b804334e  1
2008 Goll E, Leininger T, Manby FR, Mitrushchenkov A, Werner HJ, Stoll H. Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes. Physical Chemistry Chemical Physics : Pccp. 10: 3353-7. PMID 18535717 DOI: 10.1039/b804672g  1
2008 Gill PM, Werner HJ. Explicit-r(12) correlation methods and local correlation methods. Physical Chemistry Chemical Physics : Pccp. 10: 3318-9. PMID 18535712 DOI: 10.1039/b808067b  1
2008 Knizia G, Werner HJ. Explicitly correlated RMP2 for high-spin open-shell reference states. The Journal of Chemical Physics. 128: 154103. PMID 18433186 DOI: 10.1063/1.2889388  1
2008 Mata RA, Werner HJ, Schütz M. Correlation regions within a localized molecular orbital approach. The Journal of Chemical Physics. 128: 144106. PMID 18412422 DOI: 10.1063/1.2884725  1
2008 Lique F, Alexander MH, Li G, Werner HJ, Nizkorodov SA, Harper WW, Nesbitt DJ. Evidence for excited spin-orbit state reaction dynamics in F+H2: theory and experiment. The Journal of Chemical Physics. 128: 084313. PMID 18315052 DOI: 10.1063/1.2831412  1
2008 Peterson KA, Adler TB, Werner HJ. Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar. The Journal of Chemical Physics. 128: 084102. PMID 18315028 DOI: 10.1063/1.2831537  1
2008 Werner HJ, Kállay M, Gauss J. The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations. The Journal of Chemical Physics. 128: 034305. PMID 18205496 DOI: 10.1063/1.2822905  1
2008 Mata RA, Werner HJ, Thiel S, Thiel W. Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase. The Journal of Chemical Physics. 128: 025104. PMID 18205479 DOI: 10.1063/1.2823055  1
2008 Kaminsky J, Mata RA, Werner HJ, Jensen F. The accuracy of local MP2 methods for conformational energies Molecular Physics. 106: 1899-1906. DOI: 10.1080/00268970802360355  1
2008 Werner HJ, Rosmus P, Stoll H. Accurate determination of molecular spectra and structure: Interplay between experiment and theory (in honor of Peter Botschwina) Chemical Physics. 346: vii-viii. DOI: 10.1016/j.chemphys.2008.04.001  1
2008 Goll E, Werner HJ, Stoll H. Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes Chemical Physics. 346: 257-265. DOI: 10.1016/j.chemphys.2008.01.038  1
2007 Adler TB, Knizia G, Werner HJ. A simple and efficient CCSD(T)-F12 approximation. The Journal of Chemical Physics. 127: 221106. PMID 18081383 DOI: 10.1063/1.2817618  1
2007 Harding ME, Gauss J, Pflüger K, Werner HJ. High-accuracy extrapolated ab initio thermochemistry of vinyl chloride. The Journal of Physical Chemistry. A. 111: 13623-8. PMID 18047302 DOI: 10.1021/jp0756348  1
2007 Li G, Werner HJ, Lique F, Alexander MH. New ab initio potential energy surfaces for the F+ H2 reaction. The Journal of Chemical Physics. 127: 174302. PMID 17994813 DOI: 10.1063/1.2778421  1
2007 Bennett DI, Butler LJ, Werner HJ. Comparing electronic structure predictions for the ground state dissociation of vinoxy radicals. The Journal of Chemical Physics. 127: 094309. PMID 17824741 DOI: 10.1063/1.2753489  1
2007 Che L, Ren Z, Wang X, Dong W, Dai D, Wang X, Zhang DH, Yang X, Sheng L, Li G, Werner HJ, Lique F, Alexander MH. Breakdown of the Born-Oppenheimer approximation in the F+ o-D2 -> DF + D reaction. Science (New York, N.Y.). 317: 1061-4. PMID 17717180 DOI: 10.1126/science.1144984  1
2007 Valdés A, Prosmiti R, Villarreal P, Delgado-Barrio G, Werner HJ. Ab initio potential energy surface and spectrum of the B(3Pi) state of the HeI2 complex. The Journal of Chemical Physics. 126: 204301. PMID 17552756 DOI: 10.1063/1.2737782  1
2007 Werner HJ, Adler TB, Manby FR. General orbital invariant MP2-F12 theory. The Journal of Chemical Physics. 126: 164102. PMID 17477584 DOI: 10.1063/1.2712434  1
2007 Hrenar T, Werner HJ, Rauhut G. Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods. The Journal of Chemical Physics. 126: 134108. PMID 17430017 DOI: 10.1063/1.2718951  1
2007 Mata RA, Werner HJ. Local correlation methods with a natural localized molecular orbital basis Molecular Physics. 105: 2753-2761. DOI: 10.1080/00268970701628209  1
2007 Mitrushchenkov A, Werner HJ. Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals Molecular Physics. 105: 1239-1249. DOI: 10.1080/00268970701326978  1
2006 Mata RA, Werner HJ. Calculation of smooth potential energy surfaces using local electron correlation methods. The Journal of Chemical Physics. 125: 184110. PMID 17115741 DOI: 10.1063/1.2364487  1
2006 Hill JG, Platts JA, Werner HJ. Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. Physical Chemistry Chemical Physics : Pccp. 8: 4072-8. PMID 17028695 DOI: 10.1039/b608623c  1
2006 Claeyssens F, Harvey JN, Manby FR, Mata RA, Mulholland AJ, Ranaghan KE, Schütz M, Thiel S, Thiel W, Werner HJ. High-accuracy computation of reaction barriers in enzymes. Angewandte Chemie (International Ed. in English). 45: 6856-9. PMID 16991165 DOI: 10.1002/anie.200602711  1
2006 Polly R, Werner HJ, Dahle P, Taylor PR. Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 124: 234107. PMID 16821907 DOI: 10.1063/1.2202102  1
2006 Wu T, Werner HJ, Manthe U. Accurate potential energy surface and quantum reaction rate calculations for the H+CH4-->H2+CH3 reaction. The Journal of Chemical Physics. 124: 164307. PMID 16674135 DOI: 10.1063/1.2189223  1
2006 Manby FR, Werner HJ, Adler TB, May AJ. Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor. The Journal of Chemical Physics. 124: 94103. PMID 16526841 DOI: 10.1063/1.2173247  1
2006 Werner HJ, Manby FR. Explicitly correlated second-order perturbation theory using density fitting and local approximations. The Journal of Chemical Physics. 124: 054114. PMID 16468858 DOI: 10.1063/1.2150817  1
2006 Hrenar T, Rauhut G, Werner HJ. Impact of local and density fitting approximations on harmonic vibrational frequencies. The Journal of Physical Chemistry. A. 110: 2060-4. PMID 16451043 DOI: 10.1021/jp055578f  1
2006 Werner HJ, Pflüger K. Chapter 4 On the Selection of Domains and Orbital Pairs in Local Correlation Treatments Annual Reports in Computational Chemistry. 2: 53-80. DOI: 10.1016/S1574-1400(06)02004-4  1
2006 Goll E, Werner HJ, Stoll H, Leininger T, Gori-Giorgi P, Savin A. A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers Chemical Physics. 329: 276-282. DOI: 10.1016/j.chemphys.2006.05.020  1
2005 Goll E, Werner HJ, Stoll H. A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers. Physical Chemistry Chemical Physics : Pccp. 7: 3917-23. PMID 19810319 DOI: 10.1039/b509242f  1
2005 Hrenar T, Werner HJ, Rauhut G. Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides. Physical Chemistry Chemical Physics : Pccp. 7: 3123-5. PMID 16240022 DOI: 10.1039/b508779a  1
2005 Bobbenkamp R, Paladini A, Russo A, Loesch HJ, Menéndez M, Verdasco E, Aoiz FJ, Werner HJ. Effect of rotational energy on the reaction Li + HF(upsilon = 0,j)-->LiF + H: an experimental and computational study. The Journal of Chemical Physics. 122: 244304. PMID 16035754 DOI: 10.1063/1.1942496  1
2005 Riedel S, Pyykkö P, Mata RA, Werner HJ. Comparative calculations for the A-frame molecules [S(MPH3) 2] (M = Cu, Ag, Au) at levels up to CCSD(T) Chemical Physics Letters. 405: 148-152. DOI: 10.1016/j.cplett.2005.02.013  1
2005 Rode MF, Werner HJ. Ab initio study of the O2 binding in dicopper complexes Theoretical Chemistry Accounts. 114: 309-317. DOI: 10.1007/s00214-005-0692-6  1
2004 Wu T, Werner HJ, Manthe U. First-principles theory for the H + CH4 --> H2 + CH3 reaction. Science (New York, N.Y.). 306: 2227-9. PMID 15618512 DOI: 10.1126/science.1104085  1
2004 Alexander MH, Capecchi G, Werner HJ. Details and consequences of the nonadiabatic coupling in the Cl(2P) + H2 reaction. Faraday Discussions. 127: 59-72. PMID 15471340  0.8
2004 Deskevich MP, Nesbitt DJ, Werner HJ. Dynamically weighted multiconfiguration self-consistent field: multistate calculations for F+H2O-->HF+OH reaction paths. The Journal of Chemical Physics. 120: 7281-9. PMID 15267637 DOI: 10.1063/1.1667468  1
2004 Schütz M, Werner HJ, Lindh R, Manby FR. Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations. The Journal of Chemical Physics. 121: 737-50. PMID 15260600 DOI: 10.1063/1.1760747  1
2004 Polly R, Werner HJ, Manby FR, Knowles PJ. Fast Hartree-Fock theory using local density fitting approximations Molecular Physics. 102: 2311-2321. DOI: 10.1080/0026897042000274801  1
2004 Celani P, Stoll H, Werner HJ, Knowles PJ. The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer Molecular Physics. 102: 2369-2379. DOI: 10.1080/00268970412331317788  1
2004 Gillery C, Rosmus P, Werner HJ, Stoll H, Maier JP. A theoretical study of the electronically excited states in linear and cyclic C6 + Molecular Physics. 102: 2227-2236. DOI: 10.1080/00268970410001734314  1
2004 Capecchi G, Werner HJ. Ab initio calculations of coupled potential energy surfaces for the Cl(2P3/2,2P1/2) + H2 reaction Physical Chemistry Chemical Physics. 6: 4975-4983. DOI: 10.1039/b411385c  1
2004 Skouteris D, Laganà A, Capecchi G, Werner HJ. Rotational and alignment effects in a multisurface wavepacket calculation for the Cl + H2 reaction Physical Chemistry Chemical Physics. 6: 5000-5006. DOI: 10.1039/b411046c  1
2004 Balucani N, Skouteris D, Capozza G, Segoloni E, Casavecchia P, Alexander MH, Capecchi G, Werner HJ. The dynamics of the prototype abstraction reaction Cl(2P 3/2,1/2) + H2: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled ab initio potential energy surfaces Physical Chemistry Chemical Physics. 6: 5007-5017. DOI: 10.1039/b410119g  1
2004 Marthe U, Capecchi G, Werner HJ. The effect of spin-orbit coupling on the thermal rate constant of the H2 + Cl → H + HCl reaction Physical Chemistry Chemical Physics. 6: 5026-5030. DOI: 10.1039/b409587a  1
2004 Korona T, Pflüger K, Werner HJ. The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities Physical Chemistry Chemical Physics. 6: 2059-2065. DOI: 10.1039/b316709g  1
2004 Alexander MH, Capecchi G, Werner HJ. Details and consequences of the nonadiabatic coupling in the Cl( 2P) + H2 reaction Faraday Discussions. 127: 59-72. DOI: 10.1039/b314189f  1
2004 Skouteris D, Laganà A, Capecchi G, Werner HJ. Rotational and alignment effects in a wave packet calculation for the Cl + H2 reaction International Journal of Quantum Chemistry. 99: 577-584. DOI: 10.1002/qua.10857  1
2004 Skouteris D, Laganà A, Capecchi G, Werner HJ. Wave packet calculations for the Cl + H2 reaction International Journal of Quantum Chemistry. 96: 562-567.  1
2003 Ko C, Levine B, Toniolo A, Manohar L, Olsen S, Werner HJ, Martínez TJ. Ab initio excited-state dynamics of the photoactive yellow protein chromophore. Journal of the American Chemical Society. 125: 12710-1. PMID 14558810 DOI: 10.1021/ja0365025  1
2003 Balucani N, Skouteris D, Cartechini L, Capozza G, Segoloni E, Casavecchia P, Alexander MH, Capecchi G, Werner HJ. Differential cross sections from quantum calculations on coupled Ab initio potential energy surfaces and scattering experiments for Cl(2P)+H2 reactions. Physical Review Letters. 91: 013201. PMID 12906538  0.8
2003 Celani P, Werner HJ. Analytical energy gradients for internally contracted second-order multireference perturbation theory Journal of Chemical Physics. 119: 5044-5057. DOI: 10.1063/1.1597672  1
2003 Rauhut G, Werner HJ. The vibrational spectra of furoxan and dichlorofuroxan: A comparative theoretical study using density functional theory and local electron correlation methods Physical Chemistry Chemical Physics. 5: 2001-2008. DOI: 10.1039/b212590k  1
2003 Balucani N, Skouteris D, Cartechini L, Capozza G, Segoloni E, Casavecchia P, Alexander MH, Capecchi G, Werner HJ. Differential cross sections from quantum calculations on coupled ab initio potential energy surfaces and scattering experiments for Cl(2P) + H2 reactions Physical Review Letters. 91: 013201/1-013201/4.  1
2002 Alexander MH, Capecchi G, Werner HJ. Theoretical study of the validity of the Born-Oppenheimer approximation in the Cl + H2 --> HCl + H reaction. Science (New York, N.Y.). 296: 715-8. PMID 11976448 DOI: 10.1126/science.1070472  1
1999 Skouteris D, Manolopoulos DE, Bian W, Werner HJ, Lai LH, Liu K. van der waals interactions in the Cl + HD reaction Science (New York, N.Y.). 286: 1713-6. PMID 10576733 DOI: 10.1126/science.286.5445.1713  1
1998 Humphrey W, Lu H, Logunov I, Werner HJ, Schulten K. Three electronic state model of the primary phototransformation of bacteriorhodopsin. Biophysical Journal. 75: 1689-99. PMID 9746511 DOI: 10.1016/S0006-3495(98)77611-8  0.6
1993 Manolopoulos DE, Stark K, Werner HJ, Arnold DW, Bradforth SE, Neumark DM. The transition state of the f + h2 reaction. Science (New York, N.Y.). 262: 1852-5. PMID 17829631 DOI: 10.1126/science.262.5141.1852  1
1978 Werner HJ, Schulten K, Weller A. Electron transfer and spin exchange contributing to the magnetic field dependence of the primary photochemical reaction of bacterial photosynthesis. Biochimica Et Biophysica Acta. 502: 255-68. PMID 306834  0.6
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