| Year |
Citation |
Score |
| 2024 |
Gasevic T, Bursch M, Ma Q, Grimme S, Werner HJ, Hansen A. The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations. Physical Chemistry Chemical Physics : Pccp. 26: 13884-13908. PMID 38661329 DOI: 10.1039/d3cp06217a |
0.378 |
|
| 2024 |
Heßelmann A, Giner E, Reinhardt P, Knowles PJ, Werner HJ, Toulouse J. A density-fitting implementation of the density-based basis-set correction method. Journal of Computational Chemistry. PMID 38348951 DOI: 10.1002/jcc.27325 |
0.365 |
|
| 2023 |
Werner HJ, Hansen A. Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA. Journal of Chemical Theory and Computation. PMID 37486154 DOI: 10.1021/acs.jctc.3c00270 |
0.367 |
|
| 2021 |
Ma Q, Werner HJ. 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. PMID 33405921 DOI: 10.1021/acs.jctc.0c01129 |
0.391 |
|
| 2020 |
Werner HJ, Knowles PJ, Manby FR, Black JA, Doll K, Heßelmann A, Kats D, Köhn A, Korona T, Kreplin DA, Ma Q, Miller TF, Mitrushchenkov A, Peterson KA, Polyak I, et al. The Molpro quantum chemistry package. The Journal of Chemical Physics. 152: 144107. PMID 32295355 DOI: 10.1063/5.0005081 |
0.566 |
|
| 2020 |
Ma Q, Werner HJ. 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. PMID 32275428 DOI: 10.1021/Acs.Jctc.0C00192 |
0.45 |
|
| 2020 |
Kreplin DA, Knowles PJ, Werner HJ. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. The Journal of Chemical Physics. 152: 074102. PMID 32087666 DOI: 10.1063/1.5142241 |
0.398 |
|
| 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 |
0.389 |
|
| 2019 |
Kats D, Werner HJ. Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2). The Journal of Chemical Physics. 150: 214107. PMID 31176316 DOI: 10.1063/1.5097644 |
0.475 |
|
| 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 |
0.382 |
|
| 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 |
0.437 |
|
| 2019 |
Aoto YA, Bargholz A, Kats D, Werner HJ, Köhn A. Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order. Journal of Chemical Theory and Computation. PMID 30794385 DOI: 10.1021/Acs.Jctc.8B01301 |
0.383 |
|
| 2019 |
Ma Q, Werner HJ. Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled-cluster Methods [PNO-LCCSD(T)-F12]. Journal of Chemical Theory and Computation. PMID 30624917 DOI: 10.1021/Acs.Jctc.8B01098 |
0.433 |
|
| 2019 |
Dornbach M, Werner H. Analytical energy gradients for local second-order Møller-Plesset perturbation theory using intrinsic bond orbitals Molecular Physics. 117: 1252-1263. DOI: 10.1080/00268976.2018.1537529 |
0.392 |
|
| 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 |
0.47 |
|
| 2018 |
Győrffy W, Werner HJ. Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12. The Journal of Chemical Physics. 148: 114104. PMID 29566500 DOI: 10.1063/1.5020436 |
0.457 |
|
| 2018 |
Coughtrie DJ, Giereth R, Kats D, Werner HJ, Köhn A. Embedded Multireference Coupled Cluster Theory. Journal of Chemical Theory and Computation. PMID 29345927 DOI: 10.1021/Acs.Jctc.7B01144 |
0.421 |
|
| 2018 |
Ma Q, Werner H. Explicitly correlated local coupled‐cluster methods using pair natural orbitals Wiley Interdisciplinary Reviews: Computational Molecular Science. 8. DOI: 10.1002/Wcms.1371 |
0.329 |
|
| 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 |
0.77 |
|
| 2017 |
Ma Q, Werner HJ. Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals. Journal of Chemical Theory and Computation. PMID 29211961 DOI: 10.1021/Acs.Jctc.7B01141 |
0.469 |
|
| 2017 |
Ma Q, Schwilk M, Köppl C, Werner HJ. Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12). Journal of Chemical Theory and Computation. PMID 28898081 DOI: 10.1021/Acs.Jctc.7B00799 |
0.512 |
|
| 2017 |
Schwilk M, Ma Q, Köppl C, Werner HJ. Scalable Electron Correlation Methods. 3. Efficient and accurate parallel local coupled cluster with pair natural orbitals (PNO-LCCSD). Journal of Chemical Theory and Computation. PMID 28661673 DOI: 10.1021/Acs.Jctc.7B00554 |
0.485 |
|
| 2016 |
Werner HJ. Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals. The Journal of Chemical Physics. 145: 201101. PMID 27908126 DOI: 10.1063/1.4968595 |
0.44 |
|
| 2016 |
Menezes F, Kats D, Werner HJ. Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2). The Journal of Chemical Physics. 145: 124115. PMID 27782683 DOI: 10.1063/1.4963019 |
0.421 |
|
| 2016 |
Köppl C, Werner HJ. Parallel and low-order scaling implementation of Hartree-Fock exchange using local density fitting. Journal of Chemical Theory and Computation. PMID 27267488 DOI: 10.1021/Acs.Jctc.6B00251 |
0.45 |
|
| 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 |
0.765 |
|
| 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 |
0.473 |
|
| 2015 |
Köppl C, Werner HJ. On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals. The Journal of Chemical Physics. 142: 164108. PMID 25933753 DOI: 10.1063/1.4918772 |
0.409 |
|
| 2015 |
Schwilk M, Usvyat D, Werner HJ. Communication: Improved pair approximations in local coupled-cluster methods. The Journal of Chemical Physics. 142: 121102. PMID 25833558 DOI: 10.1063/1.4916316 |
0.417 |
|
| 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 |
0.66 |
|
| 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 |
0.571 |
|
| 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 |
0.798 |
|
| 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 |
0.667 |
|
| 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 |
0.632 |
|
| 2013 |
Shiozaki T, Werner HJ. Multireference explicitly correlated F12 theories Molecular Physics. 111: 607-630. DOI: 10.1080/00268976.2013.779393 |
0.568 |
|
| 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 |
0.317 |
|
| 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 |
0.648 |
|
| 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 |
0.457 |
|
| 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 |
0.402 |
|
| 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 |
0.715 |
|
| 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 |
0.466 |
|
| 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 |
0.462 |
|
| 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 |
0.614 |
|
| 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 |
0.742 |
|
| 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 |
0.705 |
|
| 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 |
0.66 |
|
| 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 |
0.787 |
|
| 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 |
0.626 |
|
| 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 |
0.427 |
|
| 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 |
0.418 |
|
| 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 |
0.625 |
|
| 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 |
0.45 |
|
| 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 |
0.305 |
|
| 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 |
0.314 |
|
| 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 |
0.4 |
|
| 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 |
0.785 |
|
| 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 |
0.478 |
|
| 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 |
0.435 |
|
| 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 |
0.46 |
|
| 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 |
0.722 |
|
| 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 |
0.766 |
|
| 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 |
0.319 |
|
| 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 |
0.445 |
|
| 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 |
0.694 |
|
| 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 |
0.489 |
|
| 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 |
0.397 |
|
| 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 |
0.776 |
|
| 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 |
0.395 |
|
| 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 |
0.729 |
|
| 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 |
0.609 |
|
| 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 |
0.372 |
|
| 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 |
0.443 |
|
| 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 |
0.389 |
|
| 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 |
0.408 |
|
| 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 |
0.754 |
|
| 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 |
0.725 |
|
| 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 |
0.481 |
|
| 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 |
0.592 |
|
| 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 |
0.445 |
|
| 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 |
0.502 |
|
| 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 |
0.417 |
|
| 2007 |
Mata RA, Werner HJ. Local correlation methods with a natural localized molecular orbital basis Molecular Physics. 105: 2753-2761. DOI: 10.1080/00268970701628209 |
0.374 |
|
| 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 |
0.469 |
|
| 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 |
0.488 |
|
| 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 |
0.4 |
|
| 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 |
0.455 |
|
| 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 |
0.439 |
|
| 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 |
0.448 |
|
| 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 |
0.457 |
|
| 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 |
0.408 |
|
| 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 |
0.363 |
|
| 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 |
0.365 |
|
| 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 |
0.441 |
|
| 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 |
0.37 |
|
| 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 |
0.301 |
|
| 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 |
0.341 |
|
| 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 |
0.386 |
|
| 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 |
0.378 |
|
| 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 DOI: 10.1039/B314189F |
0.57 |
|
| 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 |
0.803 |
|
| 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 |
0.448 |
|
| 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 |
0.469 |
|
| 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 |
0.369 |
|
| 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 |
0.408 |
|
| 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 |
0.427 |
|
| 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 |
0.474 |
|
| 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 |
0.609 |
|
| 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 |
0.408 |
|
| 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 |
0.425 |
|
| 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 |
0.436 |
|
| 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 |
0.424 |
|
| 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. DOI: 10.1002/Qua.10757 |
0.4 |
|
| 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 |
0.558 |
|
| 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 |
0.462 |
|
| 2003 |
Werner HJ, Manby FR, Knowles PJ. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations Journal of Chemical Physics. 118: 8149-8160. DOI: 10.1063/1.1564816 |
0.402 |
|
| 2003 |
Korona T, Werner H. Local treatment of electron excitations in the EOM-CCSD method Journal of Chemical Physics. 118: 3006-3019. DOI: 10.1063/1.1537718 |
0.449 |
|
| 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 |
0.416 |
|
| 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. |
0.521 |
|
| 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 |
0.601 |
|
| 2001 |
Kłos JA, Chałasiński G, Szczęśniak MM, Werner H. Ab initio calculations of adiabatic and diabatic potential energy surfaces of Cl(2P)⋯HCl(1Σ+) van der Waals complex Journal of Chemical Physics. 115: 3085-3098. DOI: 10.1063/1.1386417 |
0.48 |
|
| 2001 |
Skouteris D, Werner H, Aoiz FJ, Bañares L, Castillo JF, Menéndez M, Balucani N, Cartechini L, Casavecchia P. Experimental and theoretical differential cross sections for the reactions Cl+H2/D2 Journal of Chemical Physics. 114: 10662-10672. DOI: 10.1063/1.1372764 |
0.411 |
|
| 2001 |
Schütz M, Werner H. Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD) Journal of Chemical Physics. 114: 661-681. DOI: 10.1063/1.1330207 |
0.411 |
|
| 2001 |
Rauhut G, Werner H. Analytical energy gradients for local coupled-cluster methods Physical Chemistry Chemical Physics. 3: 4853-4862. DOI: 10.1039/B105126C |
0.418 |
|
| 2001 |
Kalvoda S, Paulus B, Dolg M, Stoll H, Werner H. Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)2− (n= 5–12) and B4H4 Physical Chemistry Chemical Physics. 3: 514-522. DOI: 10.1039/B007081P |
0.452 |
|
| 2001 |
Skouteris D, Hartke aB, Werner H. Calculation of the Raman Spectrum of Photodissociating H2S around 195 nm Journal of Physical Chemistry A. 105: 2458-2467. DOI: 10.1021/Jp0036691 |
0.374 |
|
| 2000 |
Berning A, Schweizer M, Werner HJ, Knowles PJ, Palmieri P. Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions Molecular Physics. 98: 1823-1833. DOI: 10.1080/00268970009483386 |
0.351 |
|
| 2000 |
Nicklass A, Peterson KA, Berning A, Werner HJ, Knowles PJ. Convergence of Breit-Pauli spin-orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br Journal of Chemical Physics. 112: 5624-5632. DOI: 10.1063/1.481137 |
0.603 |
|
| 2000 |
Celani P, Werner H. Multireference perturbation theory for large restricted and selected active space reference wave functions Journal of Chemical Physics. 112: 5546-5557. DOI: 10.1063/1.481132 |
0.331 |
|
| 2000 |
Knowles PJ, Hampel C, Werner H. Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99, 5219 (1993)] Journal of Chemical Physics. 112: 3106-3107. DOI: 10.1063/1.480886 |
0.303 |
|
| 2000 |
Alexander MH, Yang X, Dagdigian PJ, Berning A, Werner HJ. Potential energy surfaces for the CN(X 2Σ+, A 2Π) Ar system and inelastic scattering within the A state Journal of Chemical Physics. 112: 781-791. DOI: 10.1063/1.480720 |
0.6 |
|
| 2000 |
Bian W, Werner H. Global ab initio potential energy surfaces for the ClH2 reactive system Journal of Chemical Physics. 112: 220-229. DOI: 10.1063/1.480574 |
0.444 |
|
| 2000 |
Alexander MH, Manolopoulos DE, Werner HJ. An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom Journal of Chemical Physics. 113: 11084-11100. DOI: 10.1063/1.1326850 |
0.627 |
|
| 2000 |
Hetzer G, Schütz M, Stoll H, Werner H. Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Møller–Plesset perturbation theory Journal of Chemical Physics. 113: 9443-9455. DOI: 10.1063/1.1321295 |
0.375 |
|
| 2000 |
Gauss J, Werner HJ. NMR chemical shift calculations within local correlation methods: The GIAO-LMP2 approach Physical Chemistry Chemical Physics. 2: 2083-2090. DOI: 10.1039/B000024H |
0.41 |
|
| 2000 |
Balucani N, Cartechini L, Casavecchia P, Volpi GG, Aoiz FJ, Bañares L, Menéndez M, Bian W, Werner H. 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 Chemical Physics Letters. 328: 500-508. DOI: 10.1016/S0009-2614(00)00947-7 |
0.423 |
|
| 2000 |
Schütz M, Werner H. Local perturbative triples correction (T) with linear cost scaling Chemical Physics Letters. 318: 370-378. DOI: 10.1016/S0009-2614(00)00066-X |
0.448 |
|
| 2000 |
Werner H. Perspective on “Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions” Theoretical Chemistry Accounts. 103: 322-325. DOI: 10.1007/978-3-662-10421-7_48 |
0.387 |
|
| 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 |
0.387 |
|
| 1999 |
Schutz M, Lindh R, Werner H. Integral-direct electron correlation methods Molecular Physics. 96: 719-733. DOI: 10.1080/002689799165576 |
0.431 |
|
| 1999 |
Schütz M, Hetzer G, Werner H. Low-order scaling local electron correlation methods. I. Linear scaling local MP2 Journal of Chemical Physics. 111: 5691-5705. DOI: 10.1063/1.479957 |
0.403 |
|
| 1999 |
Simah D, Hartke B, Werner H. Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces Journal of Chemical Physics. 111: 4523-4534. DOI: 10.1063/1.479214 |
0.457 |
|
| 1999 |
Runeberg N, Schütz M, Werner H. The aurophilic attraction as interpreted by local correlation methods Journal of Chemical Physics. 110: 7210-7215. DOI: 10.1063/1.478665 |
0.436 |
|
| 1999 |
Rauhut G, Azhary AE, Eckert F, Schumann U, Werner H. Impact of local approximations on MP2 vibrational frequencies Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 647-658. DOI: 10.1016/S1386-1425(98)00268-6 |
0.379 |
|
| 1999 |
Manthe U, Bian W, Werner H. Quantum-mechanical calculation of the thermal rate constant for the H2+Cl→H+HCl reaction Chemical Physics Letters. 313: 647-654. DOI: 10.1016/S0009-2614(99)00998-7 |
0.449 |
|
| 1999 |
Eckert F, Werner H. Local interpolation of ab initio potential energy surfaces for direct dynamics studies of chemical reactions Chemical Physics Letters. 302: 208-214. DOI: 10.1016/S0009-2614(99)00132-3 |
0.403 |
|
| 1998 |
Alexander MH, Werner HJ, Manolopoulos DE. Spin-orbit effects in the reaction of F(2P) with H2 Journal of Chemical Physics. 109: 5710-5713. DOI: 10.1063/1.477192 |
0.596 |
|
| 1998 |
Bagatur’yants AA, Safonov AA, Stoll H, Werner H. Ab initiorelativistic pseudopotential study of small silver and gold sulfide clusters (M2S)n, n=1 and 2 The Journal of Chemical Physics. 109: 3096-3107. DOI: 10.1063/1.476902 |
0.371 |
|
| 1998 |
Azhary AE, Rauhut G, Pulay P, Werner H. Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory Journal of Chemical Physics. 108: 5185-5193. DOI: 10.1063/1.475955 |
0.399 |
|
| 1998 |
Schütz M, Rauhut G, Werner H. Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n, n = 2−4 Journal of Physical Chemistry A. 102: 5997-6003. DOI: 10.1021/Jp981168Y |
0.408 |
|
| 1998 |
Hetzer G, Pulay P, Werner H. Multipole approximation of distant pair energies in local MP2 calculations Chemical Physics Letters. 290: 143-149. DOI: 10.1016/S0009-2614(98)00491-6 |
0.473 |
|
| 1998 |
Eckert F, Werner H. Reaction path following by quadratic steepest descent Theoretical Chemistry Accounts. 100: 21-30. DOI: 10.1007/S002140050362 |
0.423 |
|
| 1998 |
Rauhut G, Pulay P, Werner H. Integral Transformation With Low-Order Scaling For Large Local Second-Order Moller-Plesset Calculations Journal of Computational Chemistry. 19: 1241-1254. DOI: 10.1002/(Sici)1096-987X(199808)19:11<1241::Aid-Jcc4>3.0.Co;2-K |
0.436 |
|
| 1997 |
Loettgers A, Untch A, Keller H, Schinke R, Werner H, Bauer C, Rosmus P. Ab initio study of the photodissociation of HCO in the first absorption band: Three-dimensional wave packet calculations including the X̃2A′−Ã2A″ Renner–Teller coupling Journal of Chemical Physics. 106: 3186-3204. DOI: 10.1063/1.473979 |
0.449 |
|
| 1997 |
Keller H, Stumpf M, Schröder T, Stöck C, Temps F, Schinke R, Werner H, Bauer C, 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 Journal of Chemical Physics. 106: 5359-5378. DOI: 10.1063/1.473599 |
0.42 |
|
| 1997 |
Leininger T, Berning A, Nicklass A, Stoll H, Werner H, Flad H. Spin-orbit interaction in heavy group 13 atoms and TlAr Chemical Physics. 217: 19-27. DOI: 10.1016/S0301-0104(97)00043-8 |
0.391 |
|
| 1997 |
Hartke B, Werner H. Time-dependent quantum simulations of FH2− photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species Chemical Physics Letters. 280: 430-438. DOI: 10.1016/S0009-2614(97)01209-8 |
0.401 |
|
| 1997 |
Leininger T, Stoll H, Werner H, Savin A. Combining long-range configuration interaction with short-range density functionals Chemical Physics Letters. 275: 151-160. DOI: 10.1016/S0009-2614(97)00758-6 |
0.368 |
|
| 1997 |
Eckert F, Pulay P, Werner H. Ab initio geometry optimization for large molecules Journal of Computational Chemistry. 18: 1473-1483. DOI: 10.1002/(Sici)1096-987X(199709)18:12<1473::Aid-Jcc5>3.0.Co;2-G |
0.312 |
|
| 1996 |
Werner H. Third-order multireference perturbation theory The CASPT3 method Molecular Physics. 89: 645-661. DOI: 10.1080/002689796173967 |
0.468 |
|
| 1996 |
Yang M, Alexander MH, Werner HJ, Bemish RJ. Ab initio and scaled potential energy surfaces for Ar-C2H2: Comparison with scattering and spectroscopic experiments Journal of Chemical Physics. 105: 10462-10471. DOI: 10.1063/1.472973 |
0.603 |
|
| 1996 |
Peterson KA, Werner H. The photodissociation of ClO2: Potential energy surfaces of OClO→Cl+O2 The Journal of Chemical Physics. 105: 9823-9832. DOI: 10.1063/1.472851 |
0.546 |
|
| 1996 |
Green S, Keller H, Schinke R, Werner H. Vibration–rotation excitation of CO by hot hydrogen atoms: Comparison of two potential energy surfaces Journal of Chemical Physics. 105: 5416-5422. DOI: 10.1063/1.472382 |
0.421 |
|
| 1996 |
Keller H, Floethmann H, Dobbyn AJ, Schinke R, Werner H, Bauer C, Rosmus P. The unimolecular dissociation of HCO. II. Comparison of calculated resonance energies and widths with high‐resolution spectroscopic data Journal of Chemical Physics. 105: 4983-5004. DOI: 10.1063/1.472347 |
0.43 |
|
| 1996 |
Castillo JF, Manolopoulos DE, Stark K, Werner HJ. Quantum mechanical angular distributions for the F+H2 reaction Journal of Chemical Physics. 104: 6531-6546. DOI: 10.1063/1.471373 |
0.433 |
|
| 1996 |
Stark K, Werner H. An accurate multireference configuration interaction calculation of the potential energy surface for the F+H2→HF+H reaction Journal of Chemical Physics. 104: 6515-6530. DOI: 10.1063/1.471372 |
0.501 |
|
| 1996 |
Hampel C, Werner H. Local treatment of electron correlation in coupled cluster theory Journal of Chemical Physics. 104: 6286-6297. DOI: 10.1063/1.471289 |
0.429 |
|
| 1995 |
Esposti AD, Berning A, Werner H. Quantum scattering studies of the Λ doublet resolved rotational energy transfer of OH(X 2Π) in collisions with He and Ar Journal of Chemical Physics. 103: 2067-2082. DOI: 10.1063/1.469682 |
0.485 |
|
| 1995 |
Werner H, Bauer C, Rosmus P, Keller H, Stumpf M, Schinke R. The Unimolecular Dissociation Of Hco. I: Oscillations Of Pure Co Stretching Resonance Widths Journal of Chemical Physics. 102: 3593-3611. DOI: 10.1063/1.468588 |
0.438 |
|
| 1995 |
Yang M, Alexander MH, Werner HJ, Hohmann J, Neitsch L, Stuhl F, Dagdigian PJ. The rotational relaxation of NH(c 1Π) in collisions with Ar: A combined theoretical and experimental investigation The Journal of Chemical Physics. 102: 4069-4083. DOI: 10.1063/1.468535 |
0.576 |
|
| 1995 |
Stumpf M, Dobbyn AJ, Mordaunt DH, Keller H, Fluethmann H, Schinke R, Werner H, Yamashita K. Unimolecular dissociations of HCO, HNO and HO2: from regular to irregular dynamics Faraday Discussions. 102: 193-213. DOI: 10.1039/Fd9950200193 |
0.426 |
|
| 1994 |
Woywod C, Domcke W, Sobolewski AL, Werner H. Characterization of theS1–S2conical intersection in pyrazine usingabinitiomulticonfiguration self‐consistent‐field and multireference configuration‐interaction methods The Journal of Chemical Physics. 100: 1400-1413. DOI: 10.1063/1.466618 |
0.393 |
|
| 1994 |
Loettgers A, Untch A, Stumpf M, Schinke R, Werner H, Bauer C, Rosmus P. The Renner-Teller-induced predissociation of HCO(Ã 2A′): Wavepacket calculations using new ab initio potential energy surfaces Chemical Physics Letters. 230: 290-298. DOI: 10.1016/0009-2614(94)01164-8 |
0.444 |
|
| 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 |
0.43 |
|
| 1993 |
Knowles PJ, Hampel C, Werner H. Coupled cluster theory for high spin, open shell reference wave functions The Journal of Chemical Physics. 99: 5219-5227. DOI: 10.1063/1.465990 |
0.404 |
|
| 1993 |
Peterson KA, Werner H. A multireference configuration interaction study of the low‐lying electronic states of ClO+2and theX 1A1state of ClO−2 The Journal of Chemical Physics. 99: 302-307. DOI: 10.1063/1.465808 |
0.577 |
|
| 1993 |
Brommer M, Weis B, Follmeg B, Rosmus P, Carter S, Handy NC, Werner H, Knowles PJ. Theoretical spin–rovibronic 2A1(Πu)–2B1 spectrum of the H2O+, HDO+, and D2O+ cations Journal of Chemical Physics. 98: 5222-5234. DOI: 10.1063/1.464922 |
0.458 |
|
| 1993 |
Dagdigian PJ, Patel-Misra D, Berning A, Werner HJ, Alexander MH. A joint experimental and theoretical study of a 2Π→X 2Σ+ electronic energy transfer in the CN molecule induced by collisions with helium The Journal of Chemical Physics. 98: 8580-8592. DOI: 10.1063/1.464518 |
0.598 |
|
| 1992 |
Sölter D, Werner H, Dirke Mv, Untch A, Vegiri A, Schinke R. The photodissociation of ClNO through excitation in the T1 state: An ab initio study Journal of Chemical Physics. 97: 3357-3374. DOI: 10.1063/1.462973 |
0.437 |
|
| 1992 |
Peterson KA, Werner H. Multireference configuration interaction calculations of the low‐lying electronic states of ClO2 The Journal of Chemical Physics. 96: 8948-8961. DOI: 10.1063/1.462253 |
0.58 |
|
| 1992 |
Hampel C, Peterson KA, Werner HJ. A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods Chemical Physics Letters. 190: 1-12. DOI: 10.1016/0009-2614(92)86093-W |
0.607 |
|
| 1992 |
Knowles PJ, Werner H. Internally contracted multiconfiguration-reference configuration interaction calculations for excited states Theoretical Chemistry Accounts. 84: 95-103. DOI: 10.1007/Bf01117405 |
0.425 |
|
| 1991 |
Alexander MH, Werner H. Rotationally inelastic collisions of Li2(A 1Σ+u) with Ne: Fully ab initio cross sections and comparison with experiment Journal of Chemical Physics. 95: 6524-6535. DOI: 10.1063/1.461522 |
0.588 |
|
| 1991 |
Follmeg B, Werner H, Rosmus P. On the rotational angular momentum polarization in N+2–He. Classical trajectory and hard‐ellipsoid model calculations Journal of Chemical Physics. 95: 979-985. DOI: 10.1063/1.461053 |
0.315 |
|
| 1991 |
Werner H, Knowles PJ. Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N2 Journal of Chemical Physics. 94: 1264-1270. DOI: 10.1063/1.460696 |
0.461 |
|
| 1991 |
Busch T, Esposti AD, Werner H. Analytical energy gradients for multiconfiguration self-consistent field wave functions with frozen core orbitals Journal of Chemical Physics. 94: 6708-6715. DOI: 10.1063/1.460247 |
0.428 |
|
| 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 2Πg) Journal of Chemical Physics. 94: 8070-8082. DOI: 10.1063/1.460141 |
0.47 |
|
| 1991 |
Mänz U, Reinsch E, Rosmus P, Werner H, Neil SO. Dissociation of NH3 to NH + H2 Journal of the Chemical Society, Faraday Transactions. 87: 1809-1814. DOI: 10.1039/Ft9918701809 |
0.36 |
|
| 1991 |
Alexander MH, Dagdigian PJ, Werner HJ. Potential-energy surface control of the NH product state distribution in the decomposition reaction HN3(X̃ 1A′) → NH(a 1Δ) + N2 (X 1Σg +) Faraday Discussions of the Chemical Society. 91: 319-335. DOI: 10.1039/Dc9919100319 |
0.593 |
|
| 1991 |
Knowles PJ, Stark K, Werner HJ. A full-CI study of the energetics of the reaction F + H2 → HF+H Chemical Physics Letters. 185: 555-561. DOI: 10.1016/0009-2614(91)80259-Z |
0.449 |
|
| 1991 |
Werner H, Knowles PJ. A comparison of variational and non-variational internally contracted multiconfiguration-reference configuration interaction calculations Theoretica Chimica Acta. 78: 175-187. DOI: 10.1007/Bf01112867 |
0.454 |
|
| 1990 |
Jörg A, Esposti AD, Werner H. Quantum scattering study of rotational energy transfer in OH(A 2Σ+, v’=0) in collisions with He(1S) Journal of Chemical Physics. 93: 8757-8763. DOI: 10.1063/1.459709 |
0.475 |
|
| 1990 |
Senekowitsch J, ONeil SV, Werner H, Knowles PJ. Ab initio calculation of the X 2Σ+ and A 2Π states of CF++ The Journal of Chemical Physics. 93: 562-569. DOI: 10.1063/1.459557 |
0.432 |
|
| 1990 |
Peterson KA, Woods RC, Rosmus P, Werner H. Spectroscopic properties of theX 1Σ+anda 3Π electronic states of CF+, SiF+, and CCl+by multireference configuration interaction The Journal of Chemical Physics. 93: 1889-1894. DOI: 10.1063/1.459066 |
0.591 |
|
| 1990 |
Esposti AD, Werner H. Ab initio calculation of the OH (X 2Π, A 2Σ+)+Ar potential energy surfaces and quantum scattering studies of rotational energy transfer in the OH (A 2Σ+) state Journal of Chemical Physics. 93: 3351-3366. DOI: 10.1063/1.458816 |
0.505 |
|
| 1990 |
Alexander MH, Werner H, Hemmer T, Knowles PJ. Ab initio study of the energetics of the spin‐allowed and spin‐forbidden decomposition of HN3 Journal of Chemical Physics. 93: 3307-3318. DOI: 10.1063/1.458811 |
0.562 |
|
| 1990 |
Follmeg B, Rosmus P, Werner H. Theoretical investigation of collision induced rotational alignment in N+2–He Journal of Chemical Physics. 93: 4687-4698. DOI: 10.1063/1.458658 |
0.362 |
|
| 1990 |
Miller PJ, Rogers SA, Senekowitsch J, Oneil SV, Leone SR, Werner H, Knowles PJ. Multireference—configuration interaction (MRCI) calculations of HS2+ and experimental observation via electron impact ionization of H2S International Journal of Mass Spectrometry and Ion Processes. 100: 505-519. DOI: 10.1016/0168-1176(90)85092-G |
0.441 |
|
| 1990 |
Senekowitsch J, Oneil SV, Werner H, Knowles PJ. Low-lying electronic states of PH2+ Chemical Physics Letters. 175: 548-554. DOI: 10.1016/0009-2614(90)85579-2 |
0.383 |
|
| 1989 |
Werner H, Follmeg B, Alexander MH, Lemoine D. Quantum scattering studies of electronically inelastic collisions of CN (X 2Σ+, A 2Π) with He Journal of Chemical Physics. 100: 1953-1967. DOI: 10.1063/1.457570 |
0.609 |
|
| 1989 |
Senekowitsch J, Carter S, Zilch A, Werner H, Handy NC, Rosmus P. Theoretical rotational–vibrational spectrum of H2S The Journal of Chemical Physics. 90: 783-794. DOI: 10.1063/1.456103 |
0.395 |
|
| 1988 |
Werner H, Knowles PJ. An efficient internally contracted multiconfiguration–reference configuration interaction method The Journal of Chemical Physics. 89: 5803-5814. DOI: 10.1063/1.455556 |
0.46 |
|
| 1988 |
Knowles PJ, Werner H, Hay PJ, Cartwright DC. TheA 2Π–X 2Σ+red andB 2Σ+–X 2Σ+violet systems of the CN radical: Accurate multireference configuration interaction calculations of the radiative transition probabilities The Journal of Chemical Physics. 89: 7334-7343. DOI: 10.1063/1.455264 |
0.49 |
|
| 1988 |
Alexander MH, Werner H, Dagdigian PJ. Energetics and spin‐ and Λ‐doublet selectivity in the infrared multiphoton dissociation HN3(X̃ 1A’)→N2(X 1Σ+g)+NH(X3Σ−,a 1Δ): Theory The Journal of Chemical Physics. 89: 1388-1400. DOI: 10.1063/1.455138 |
0.596 |
|
| 1988 |
Miller S, Tennyson J, Follmeg B, Rosmus P, Werner H. Ab initio investigation of the bound rovibrational states in the electronic ground state of HeN+2 Journal of Chemical Physics. 89: 2178-2184. DOI: 10.1063/1.455062 |
0.443 |
|
| 1988 |
Werner H, Follmeg B, Alexander MH. Adiabatic and diabatic potential energy surfaces for collisions of CN(X 2Σ+, A 2Π) with He Journal of Chemical Physics. 89: 3139-3151. DOI: 10.1063/1.454971 |
0.612 |
|
| 1988 |
Knowles PJ, Rosmus P, Werner H. On the assignment of the electronically excited singlet states in linear CO2 Chemical Physics Letters. 146: 230-235. DOI: 10.1016/0009-2614(88)87436-0 |
0.396 |
|
| 1988 |
Knowles PJ, Werner H. An efficient method for the evaluation of coupling coefficients in configuration interaction calculations Chemical Physics Letters. 145: 514-522. DOI: 10.1016/0009-2614(88)87412-8 |
0.389 |
|
| 1987 |
Werner H, Mänz U, Rosmus P. On the structure and stability of the H2O− ion Journal of Chemical Physics. 87: 2913-2918. DOI: 10.1063/1.453079 |
0.451 |
|
| 1986 |
Mänz U, Zilch A, Rosmus P, Werner H. MCSCF‐CI calculations of infrared transition probabilities in the CH− and NH− ions Journal of Chemical Physics. 84: 5037-5044. DOI: 10.1063/1.450653 |
0.408 |
|
| 1986 |
Werner H, Buckingham A. An accurate ab initio calculation of the dipole moment function of GeH Chemical Physics Letters. 125: 433-437. DOI: 10.1016/0009-2614(86)87073-7 |
0.454 |
|
| 1985 |
Senekowitsch J, Werner H, Rosmus P, Reinsch E, ONeil SV. Ab initio calculations of radiative transition probabilities in SH, SH+, and SH− Journal of Chemical Physics. 83: 4661-4667. DOI: 10.1063/1.449037 |
0.439 |
|
| 1985 |
Werner H, Knowles PJ. A second order multiconfiguration SCF procedure with optimum convergence The Journal of Chemical Physics. 82: 5053-5063. DOI: 10.1063/1.448627 |
0.389 |
|
| 1985 |
Knowles PJ, Werner H. An efficient second-order MC SCF method for long configuration expansions Chemical Physics Letters. 115: 259-267. DOI: 10.1016/0009-2614(85)80025-7 |
0.385 |
|
| 1984 |
Werner H, Kalcher J, Reinsch E. Accurate ab initio calculations of radiative transition probabilities between the A 3Σ+u, B 3Πg, W 3Δu, B′ 3Σ−u, and C 3Πu states of N2 Journal of Chemical Physics. 81: 2420-2431. DOI: 10.1063/1.447917 |
0.44 |
|
| 1984 |
Klein R, Rosmus P, Werner H. Erratum: Ab initio calculations of low lying states of the BH + and AlH + ions [J. Chem. Phys. 77, 3559 (1982)] Journal of Chemical Physics. 80: 2987-2987. DOI: 10.1063/1.447302 |
0.384 |
|
| 1984 |
Werner H, Rosmus P, Schätzl W, Meyer W. PNO‐CEPA and MCSCF‐SCEP calculations of transition probabilities in OH, HF+, and HCl+ Journal of Chemical Physics. 80: 831-839. DOI: 10.1063/1.446737 |
0.394 |
|
| 1984 |
Rosmus P, Werner H. Multireference‐CI calculations of radiative transition probabilities in C−2 Journal of Chemical Physics. 80: 5085-5088. DOI: 10.1063/1.446579 |
0.393 |
|
| 1984 |
Werner H. Molecular properties from MCSCF‐SCEP wave functions. II. Calculation of electronic transition moments Journal of Chemical Physics. 80: 5080-5084. DOI: 10.1063/1.446578 |
0.395 |
|
| 1984 |
Handy NC, Nobes RH, Werner H. The ethylene radical cation: Twisted or planar? Chemical Physics Letters. 110: 459-463. DOI: 10.1016/0009-2614(84)87070-0 |
0.39 |
|
| 1983 |
Werner H, Rosmus P, Reinsch E. Molecular properties from MCSCF‐SCEP wave functions. I. Accurate dipole moment functions of OH, OH−, and OH+ Journal of Chemical Physics. 79: 905-916. DOI: 10.1063/1.445867 |
0.431 |
|
| 1982 |
Rosmus P, Werner H. Ab initio calculations of radiative transition probabilities in the X 2Σ+ and A 2Π electronic states of CO+ Molecular Physics. 47: 661-672. DOI: 10.1080/00268978200100482 |
0.427 |
|
| 1982 |
Werner H, Reinsch E. The self‐consistent electron pairs method for multiconfiguration reference state functions Journal of Chemical Physics. 76: 3144-3156. DOI: 10.1063/1.443357 |
0.407 |
|
| 1982 |
Werner H, Rosmus P, Grimm M. Ab initio calculations of radiative transition probabilities in the X1σ+ state of SiO and the X 2σ+and A 2 Π states of SiO+ Chemical Physics. 73: 169-178. DOI: 10.1016/0301-0104(82)85158-6 |
0.389 |
|
| 1982 |
Werner H, Rosmus P. Ab initio calculations of radiative transition probabilities in the X1Σ+ ground state of the NO+ ion Journal of Molecular Spectroscopy. 96: 362-367. DOI: 10.1016/0022-2852(82)90201-6 |
0.432 |
|
| 1982 |
Rosmus P, Werner H, Grimm M. Ab initio calculations of infrared transition rates in the ground states of BF and BF Chemical Physics Letters. 92: 250-256. DOI: 10.1016/0009-2614(82)80270-4 |
0.422 |
|
| 1981 |
Werner H. MCSCF calculation of the dipole moment function of CO Molecular Physics. 44: 111-123. DOI: 10.1080/00268978100102311 |
0.453 |
|
| 1981 |
Werner H, Meyer W. MCSCF study of the avoided curve crossing of the two lowest 1Σ+ states of LiF Journal of Chemical Physics. 74: 5802-5807. DOI: 10.1063/1.440893 |
0.453 |
|
| 1981 |
Werner H, Meyer W. A quadratically convergent MCSCF method for the simultaneous optimization of several states Journal of Chemical Physics. 74: 5794-5801. DOI: 10.1063/1.440892 |
0.416 |
|
| 1981 |
Werner H, Reinsch E, Rosmus P. Ab initio calculation of the dipole moment function of hydrogen iodide Chemical Physics Letters. 78: 311-315. DOI: 10.1016/0009-2614(81)80023-1 |
0.395 |
|
| 1980 |
Werner H, Meyer W. A quadratically convergent multiconfiguration–self‐consistent field method with simultaneous optimization of orbitals and CI coefficients Journal of Chemical Physics. 73: 2342-2356. DOI: 10.1063/1.440384 |
0.377 |
|
| 1980 |
Werner H, Rosmus P. Theoretical dipole moment functions of the HF, HCl, and HBr molecules Journal of Chemical Physics. 73: 2319-2328. DOI: 10.1063/1.440382 |
0.471 |
|
| 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 DOI: 10.1016/0005-2728(78)90047-6 |
0.519 |
|
| 1978 |
Werner H, Staerk H, Weller A. Solvent, isotope, and magnetic field effects in the geminate recombination of radical ion pairs Journal of Chemical Physics. 68: 2419-2426. DOI: 10.1063/1.436013 |
0.545 |
|
| 1978 |
Schomburg H, Staerk H, Weller A, Werner H. Temperature dependence of the geminate recombination of radical ion pairs Chemical Physics Letters. 56: 399-403. DOI: 10.1016/0009-2614(78)89001-0 |
0.535 |
|
| 1976 |
Werner H, Meyer W. Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms Physical Review A. 13: 13-16. DOI: 10.1103/Physreva.13.13 |
0.462 |
|
| 1976 |
Werner H, Meyer W. PNO-CI and PNO-CEPA studies of electron correlation effects Molecular Physics. 31: 855-872. DOI: 10.1080/00268977600100651 |
0.436 |
|
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