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Jürgen Gauss, Ph.D., Habilitation - Publications

Affiliations: 
Institut für Physikalische Chemie U. of Mainz, Germany 
Area:
Coupled cluster theory, quantum chemistry
Website:
http://www.tc.uni-mainz.de/Gauss.php

203 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
2018 Obenchain DA, Spada L, Alessandrini S, Rampino S, Herbers S, Tasinato N, Mendolicchio M, Kraus P, Gauss J, Puzzarini C, Grabow JU, Barone V. On the way to the Sulfur-Sulfur bridge: accurate structural and energetic charac-terization of a homo chalcogen inter-molecular bond. Angewandte Chemie (International Ed. in English). PMID 30303600 DOI: 10.1002/anie.201810637  0.56
2018 Alessandrini S, Gauss J, Puzzarini C. The Accuracy of Rotational Parameters Predicted by High-level Quantum-Chemical Calculations: The Case Study of Sulfur-Containing Molecules of Astrochemical Interest. Journal of Chemical Theory and Computation. PMID 30141928 DOI: 10.1021/acs.jctc.8b00695  0.56
2018 Cheng L, Wang F, Stanton JF, Gauss J. Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods. The Journal of Chemical Physics. 148: 044108. PMID 29390840 DOI: 10.1063/1.5012041  1
2017 Cazzoli G, Lattanzi V, Coriani S, Gauss J, Codella C, Ramos AA, Cernicharo J, Puzzarini C. Zeeman effect in sulfur monoxide: A tool to probe magnetic fields in star forming regions. Astronomy and Astrophysics. 605. PMID 29151607 DOI: 10.1051/0004-6361/201730858  0.56
2017 Cheng L, Gauss J, Ruscic B, Armentrout PB, Stanton JF. Bond dissociation energies for diatomic molecules containing 3d transition metals: Benchmark scalar-relativistic coupled-cluster calculations for twenty molecules. Journal of Chemical Theory and Computation. PMID 28080054 DOI: 10.1021/acs.jctc.6b00970  1
2016 Cazzoli G, Lattanzi V, Kirsch T, Gauss J, Tercero B, Cernicharo J, Puzzarini C. Laboratory measurements and astronomical search for the HSO radical. Astronomy and Astrophysics. 591. PMID 27721513 DOI: 10.1051/0004-6361/201628745  0.56
2016 Eriksen JJ, Matthews DA, Jørgensen P, Gauss J. Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions. The Journal of Chemical Physics. 144: 194103. PMID 27208932 DOI: 10.1063/1.4948781  1
2016 Eriksen JJ, Matthews DA, Jørgensen P, Gauss J. Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions. The Journal of Chemical Physics. 144: 194102. PMID 27208931 DOI: 10.1063/1.4948780  1
2016 Cazzoli G, Kirsch T, Gauss J, Puzzarini C. The rotational spectrum of 17O2 up to the THz region Journal of Quantitative Spectroscopy and Radiative Transfer. 168: 10-16. DOI: 10.1016/j.jqsrt.2015.08.011  1
2015 Thorwirth S, Lutter V, Javadi Javed A, Gauss J, Giesen TF. Gas-Phase Spectroscopic Detection and Structural Elucidation of Carbon-Rich Group 14 Binary Clusters: Linear GeC3Ge. The Journal of Physical Chemistry. A. PMID 26674370 DOI: 10.1021/acs.jpca.5b11374  1
2015 Stopkowicz S, Gauss J, Lange KK, Tellgren EI, Helgaker T. Coupled-cluster theory for atoms and molecules in strong magnetic fields. The Journal of Chemical Physics. 143: 074110. PMID 26298118 DOI: 10.1063/1.4928056  1
2015 Epifanovsky E, Klein K, Stopkowicz S, Gauss J, Krylov AI. Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations. The Journal of Chemical Physics. 143: 064102. PMID 26277122 DOI: 10.1063/1.4927785  1
2015 Eriksen JJ, Matthews DA, Jørgensen P, Gauss J. Communication: The performance of non-iterative coupled cluster quadruples models. The Journal of Chemical Physics. 143: 041101. PMID 26233096 DOI: 10.1063/1.4927247  0.64
2015 Datta D, Gauss J. Communication: spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme. The Journal of Chemical Physics. 143: 011101. PMID 26156456 DOI: 10.1063/1.4923436  1
2015 Uribe L, Gauss J, Diezemann G. Comparative Study of the Mechanical Unfolding Pathways of α- and β-Peptides. The Journal of Physical Chemistry. B. 119: 8313-20. PMID 26073785 DOI: 10.1021/acs.jpcb.5b04044  1
2015 Cheng L, Gauss J, Stanton JF. Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects. The Journal of Chemical Physics. 142: 224309. PMID 26071712 DOI: 10.1063/1.4922112  1
2015 Uribe L, Jaschonek S, Gauss J, Diezemann G. Mechanical unfolding pathway of a model β-peptide foldamer. The Journal of Chemical Physics. 142: 204901. PMID 26026459 DOI: 10.1063/1.4921371  1
2015 Puzzarini C, Cazzoli G, Harding ME, Vázquez J, Gauss J. The hyperfine structure in the rotational spectra of D2(17)O and HD(17)O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen. The Journal of Chemical Physics. 142: 124308. PMID 25833580 DOI: 10.1063/1.4916068  0.56
2015 Komorovsky S, Repisky M, Malkin E, Ruud K, Gauss J. Communication: The absolute shielding scales of oxygen and sulfur revisited. The Journal of Chemical Physics. 142: 091102. PMID 25747051 DOI: 10.1063/1.4913634  1
2015 Eriksen JJ, Jørgensen P, Gauss J. On the convergence of perturbative coupled cluster triples expansions: error cancellations in the CCSD(T) model and the importance of amplitude relaxation. The Journal of Chemical Physics. 142: 014102. PMID 25573548 DOI: 10.1063/1.4904754  1
2015 Cazzoli G, Lattanzi V, Alonso JL, Gauss J, Puzzarini C. THE HYPERFINE STRUCTURE of the ROTATIONAL SPECTRUM of HDO and ITS EXTENSION to the THz REGION: ACCURATE REST FREQUENCIES and SPECTROSCOPIC PARAMETERS for ASTROPHYSICAL OBSERVATIONS Astrophysical Journal. 806. DOI: 10.1088/0004-637X/806/1/100  1
2015 Bizzocchi L, Esposti CD, Dore L, Gauss J, Puzzarini C. The Born-Oppenheimer equilibrium bond distance of GeO from millimetre- and submillimetre-wave spectra and quantum-chemical calculations Molecular Physics. 113: 801-807. DOI: 10.1080/00268976.2014.977363  1
2015 Eriksen JJ, Matthews DA, Jørgensen P, Gauss J. Communication: The performance of non-iterative coupled cluster quadruples models Journal of Chemical Physics. 143. DOI: 10.1063/1.4927247  1
2015 Mück LA, Thorwirth S, Gauss J. The semi-experimental equilibrium structures of AlCCH and AlNC Journal of Molecular Spectroscopy. 311: 49-53. DOI: 10.1016/j.jms.2014.12.001  1
2014 Cheng L, Gauss J. Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory. The Journal of Chemical Physics. 141: 164107. PMID 25362272 DOI: 10.1063/1.4897254  1
2014 Roos C, Köhn A, Gauss J, Diezemann G. The temperature dependence of vibronic lineshapes: linear electron-phonon coupling. The Journal of Chemical Physics. 141: 154110. PMID 25338884 DOI: 10.1063/1.4898081  1
2014 Datta D, Gauss J. Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: evaluation of first-order electrical properties. The Journal of Chemical Physics. 141: 104102. PMID 25217899 DOI: 10.1063/1.4894773  1
2014 Møllendal H, Samdal S, Gauss J, Guillemin JC. Synthesis, microwave spectrum, quantum chemical calculations, and conformational composition of a novel primary phosphine, cyclopropylethynylphosphine, (C3H5C≡CPH2). The Journal of Physical Chemistry. A. 118: 9419-28. PMID 25170912 DOI: 10.1021/jp506169g  1
2014 Eriksen JJ, Jørgensen P, Olsen J, Gauss J. Equation-of-motion coupled cluster perturbation theory revisited. The Journal of Chemical Physics. 140: 174114. PMID 24811632 DOI: 10.1063/1.4873138  1
2014 Eriksen JJ, Kristensen K, Kjærgaard T, Jørgensen P, Gauss J. A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy. The Journal of Chemical Physics. 140: 064108. PMID 24527901 DOI: 10.1063/1.4862501  1
2014 Stopkowicz S, Gauss J. Revised values for the nuclear quadrupole moments of S 33 and S 35 Physical Review a - Atomic, Molecular, and Optical Physics. 90. DOI: 10.1103/PhysRevA.90.022507  1
2014 Head-Gordon M, Lüthi HP, Gauss J, Schaefer HF, Stanton JF. Introduction to proceedings of Molecular Quantum Mechanics 2013: Electron correlation: The many-body problem at the heart of chemistry Molecular Physics. 112: 557-558. DOI: 10.1080/00268976.2014.881089  1
2014 Cazzoli G, Puzzarini C, Gauss J. Rare isotopic species of hydrogen sulfide: The rotational spectrum of H 2 36 S Astronomy and Astrophysics. 566. DOI: 10.1051/0004-6361/201323298  1
2014 Cheng L, Stopkowicz S, Gauss J. Analytic energy derivatives in relativistic quantum chemistry International Journal of Quantum Chemistry. 114: 1108-1127. DOI: 10.1002/qua.24636  1
2013 Datta D, Gauss J. A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches. Journal of Chemical Theory and Computation. 9: 2639-53. PMID 26583859 DOI: 10.1021/ct400216h  1
2013 Matthews DA, Gauss J, Stanton JF. Revisitation of Nonorthogonal Spin Adaptation in Coupled Cluster Theory. Journal of Chemical Theory and Computation. 9: 2567-72. PMID 26583853 DOI: 10.1021/ct301024v  1
2013 Helgaker T, Gauss J, Cazzoli G, Puzzarini C. 33S hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale. The Journal of Chemical Physics. 139: 244308. PMID 24387371 DOI: 10.1063/1.4849177  1
2013 Cheng L, Stopkowicz S, Gauss J. Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level. The Journal of Chemical Physics. 139: 214114. PMID 24320371 DOI: 10.1063/1.4832739  1
2013 Jagau TC, Gauss J, Ruud K. Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory. The Journal of Chemical Physics. 139: 154106. PMID 24160499 DOI: 10.1063/1.4824715  1
2013 Cheng L, Gauss J, Stanton JF. Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach. The Journal of Chemical Physics. 139: 054105. PMID 23927241 DOI: 10.1063/1.4816130  1
2013 Teale AM, Lutnæs OB, Helgaker T, Tozer DJ, Gauss J. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations. The Journal of Chemical Physics. 138: 024111. PMID 23320672 DOI: 10.1063/1.4773016  1
2013 Puzzarini C, Gauss J. Quantum-chemical determination of Born-Oppenheimer breakdown parameters for rotational constants: The open-shell species CN, CO+ and BO Molecular Physics. 111: 2204-2210. DOI: 10.1080/00268976.2013.797614  1
2013 Stopkowicz S, Cheng L, Harding ME, Puzzarini C, Gauss J. The bromine nuclear quadrupole moment revisited Molecular Physics. 111: 1382-1389. DOI: 10.1080/00268976.2013.796072  1
2013 McCarthy MC, Lattanzi V, Martinez O, Gauss J, Thorwirth S. Spectroscopic detection and structure of hydroxidooxidosulfur (HOSO) radical, an important intermediate in the chemistry of sulfur-bearing compounds Journal of Physical Chemistry Letters. 4: 4074-4079. DOI: 10.1021/jz4021537  1
2013 Matthews DA, Gauss J, Stanton JF. Revisitation of nonorthogonal spin adaptation in coupled cluster theory Journal of Chemical Theory and Computation. 9: 2567-2572. DOI: 10.1021/ct301024v  1
2013 Köhn A, Hanauer M, Mück LA, Jagau TC, Gauss J. State-specific multireference coupled-cluster theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 3: 176-197. DOI: 10.1002/wcms.1120  1
2012 Cheng L, Stopkowicz S, Stanton JF, Gauss J. The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants. The Journal of Chemical Physics. 137: 224302. PMID 23248998 DOI: 10.1063/1.4767767  1
2012 Puzzarini C, Cazzoli G, Gauss J. The rotational spectra of HD17O and D2(17)O: experiment and quantum-chemical calculations. The Journal of Chemical Physics. 137: 154311. PMID 23083169 DOI: 10.1063/1.4758316  1
2012 Puzzarini C, Cazzoli G, López JC, Alonso JL, Baldacci A, Baldan A, Stopkowicz S, Cheng L, Gauss J. Rotational spectra of rare isotopic species of fluoroiodomethane: determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations. The Journal of Chemical Physics. 137: 024310. PMID 22803539 DOI: 10.1063/1.4731284  1
2012 Evangelista FA, Hanauer M, Köhn A, Gauss J. A sequential transformation approach to the internally contracted multireference coupled cluster method. The Journal of Chemical Physics. 136: 204108. PMID 22667541 DOI: 10.1063/1.4718704  1
2012 Mück LA, Gauss J. Communication: spin-orbit splittings in degenerate open-shell states via Mukherjee's multireference coupled-cluster theory: a measure for the coupling contribution. The Journal of Chemical Physics. 136: 111103. PMID 22443742 DOI: 10.1063/1.3694132  1
2012 Mück LA, Lattanzi V, Thorwirth S, McCarthy MC, Gauss J. Cyclic SiS2: a new perspective on the Walsh rules. Angewandte Chemie (International Ed. in English). 51: 3695-8. PMID 22374622 DOI: 10.1002/anie.201108982  1
2012 Cazzoli G, Puzzarini C, Gauss J. Rotational spectrum of silyl chloride: Hyperfine structure and equilibrium geometry Molecular Physics. 110: 2359-2369. DOI: 10.1080/00268976.2012.680518  1
2012 Guzmán V, Roueff E, Gauss J, Pety J, Gratier P, Goicoechea JR, Gerin M, Teyssier D. The hyperfine structure in the rotational spectrum of CF+ (Research Note) Astronomy and Astrophysics. 548. DOI: 10.1051/0004-6361/201220174  1
2012 Jagau TC, Gauss J. Ground and excited state geometries via Mukherjee's multireference coupled-cluster method Chemical Physics. 401: 73-87. DOI: 10.1016/j.chemphys.2011.10.016  1
2012 Evangelista FA, Gauss J. On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory Chemical Physics. 401: 27-35. DOI: 10.1016/j.chemphys.2011.08.006  1
2011 Vázquez J, Harding ME, Stanton JF, Gauss J. Vibrational Energy Levels via Finite-Basis Calculations Using a Quasi-Analytic Form of the Kinetic Energy. Journal of Chemical Theory and Computation. 7: 1428-1442. PMID 26610133 DOI: 10.1021/ct100711u  1
2011 Thorwirth S, Mück LA, Gauss J, Tamassia F, Lattanzi V, McCarthy MC. Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure. The Journal of Physical Chemistry Letters. 2: 1228-31. PMID 26295414 DOI: 10.1021/jz200368x  1
2011 Cheng L, Gauss J. Analytic second derivatives for the spin-free exact two-component theory. The Journal of Chemical Physics. 135: 244104. PMID 22225141 DOI: 10.1063/1.3667202  1
2011 Schwalbach W, Stopkowicz S, Cheng L, Gauss J. Direct perturbation theory in terms of energy derivatives: scalar-relativistic treatment up to sixth order. The Journal of Chemical Physics. 135: 194114. PMID 22112073 DOI: 10.1063/1.3659316  1
2011 Cheng L, Gauss J. Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian. The Journal of Chemical Physics. 135: 084114. PMID 21895166 DOI: 10.1063/1.3624397  1
2011 Harding ME, Vázquez J, Gauss J, Stanton JF, Kállay M. Towards highly accurate ab initio thermochemistry of larger systems: benzene. The Journal of Chemical Physics. 135: 044513. PMID 21806144 DOI: 10.1063/1.3609250  1
2011 Cheng L, Gauss J. Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian. The Journal of Chemical Physics. 134: 244112. PMID 21721617 DOI: 10.1063/1.3601056  1
2011 Stopkowicz S, Gauss J. Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory. The Journal of Chemical Physics. 134: 204106. PMID 21639423 DOI: 10.1063/1.3587633  1
2011 Puzzarini C, Cazzoli G, López JC, Alonso JL, Baldacci A, Baldan A, Stopkowicz S, Cheng L, Gauss J. Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical calculations. The Journal of Chemical Physics. 134: 174312. PMID 21548692 DOI: 10.1063/1.3583498  1
2011 Schlesier T, Metzroth T, Janshoff A, Gauss J, Diezemann G. Reversible hydrogen bond network dynamics: molecular dynamics simulations of calix[4]arene-catenanes. The Journal of Physical Chemistry. B. 115: 6445-54. PMID 21539328 DOI: 10.1021/jp2025522  1
2011 Evangelista FA, Gauss J. An orbital-invariant internally contracted multireference coupled cluster approach. The Journal of Chemical Physics. 134: 114102. PMID 21428602 DOI: 10.1063/1.3559149  1
2011 Harding ME, Gauss J, Schleyer Pv. Why benchmark-quality computations are needed to reproduce 1-adamantyl cation NMR chemical shifts accurately. The Journal of Physical Chemistry. A. 115: 2340-4. PMID 21361308 DOI: 10.1021/jp1103356  1
2011 Rezabal E, Gauss J, Matxain JM, Berger R, Diefenbach M, Holthausen MC. Quantum chemical assessment of the binding energy of CuO+. The Journal of Chemical Physics. 134: 064304. PMID 21322677 DOI: 10.1063/1.3537797  1
2011 Stopkowicz S, Gauss J. Direct perturbation theory in terms of energy derivatives: fourth-order relativistic corrections at the Hartree-Fock level. The Journal of Chemical Physics. 134: 064114. PMID 21322668 DOI: 10.1063/1.3522766  1
2011 McCarthy MC, Gottlieb CA, Thaddeus P, Thorwirth S, Gauss J. Rotational spectra and equilibrium structures of H2SiS and Si2S. The Journal of Chemical Physics. 134: 034306. PMID 21261352 DOI: 10.1063/1.3510732  1
2011 Cazzoli G, Cludi L, Puzzarini C, Stoppa P, Pietropolli Charmet A, Tasinato N, Baldacci A, Baldan A, Giorgianni S, Wugt Larsen R, Stopkowicz S, Gauss J. Microwave, high-resolution infrared, and quantum chemical investigations of CHBrF2: ground and v4 = 1 states. The Journal of Physical Chemistry. A. 115: 453-9. PMID 21174444 DOI: 10.1021/jp110510v  1
2011 Cazzoli G, Puzzarini C, Stopkowicz S, Gauss J. Precise laboratory measurements of trans-DCOOH and trans-HCOOD for astrophysical observations Astrophysical Journal, Supplement Series. 196. DOI: 10.1088/0067-0049/196/1/10  1
2011 Metzroth T, Hoffmann A, Martín-Rapún R, Smulders MMJ, Pieterse K, Palmans ARA, Vekemans JAJM, Meijer EW, Spiess HW, Gauss J. Unravelling the fine structure of stacked bipyridine diamine-derived C3-discotics as determined by X-ray diffraction, quantum-chemical calculations, fast-MAS NMR and CD spectroscopy Chemical Science. 2: 69-76. DOI: 10.1039/c0sc00292e  1
2011 Vázquez J, Harding ME, Stanton JF, Gauss J. Vibrational energy levels via finite-basis calculations using a quasi-analytic form of the kinetic energy Journal of Chemical Theory and Computation. 7: 1428-1442. DOI: 10.1021/ct100711u  1
2011 Cazzoli G, Puzzarini C, Stopkowicz S, Gauss J. The rotational spectrum of trans-DCOOD: Lamb-dip measurements, THz spectroscopy and quantum-chemical calculations Chemical Physics Letters. 502: 42-47. DOI: 10.1016/j.cplett.2010.12.023  1
2011 Klein K, Garand E, Ichino T, Neumark DM, Gauss J, Stanton JF. Quantitative vibronic coupling calculations: The formyloxyl radical Theoretical Chemistry Accounts. 129: 527-543. DOI: 10.1007/s00214-011-0893-0  1
2010 Prochnow E, Harding ME, Gauss J. Parallel Calculation of CCSDT and Mk-MRCCSDT Energies. Journal of Chemical Theory and Computation. 6: 2339-2347. PMID 26613490 DOI: 10.1021/ct1002016  1
2010 Lattanzi V, Thorwirth S, Halfen DT, Mück LA, Ziurys LM, Thaddeus P, Gauss J, McCarthy MC. Bonding in the heavy analogue of hydrogen cyanide: the curious case of bridged HPSi. Angewandte Chemie (International Ed. in English). 49: 5661-4. PMID 20818754 DOI: 10.1002/anie.201001938  1
2010 Evangelista FA, Gauss J. Insights into the orbital invariance problem in state-specific multireference coupled cluster theory. The Journal of Chemical Physics. 133: 044101. PMID 20687627 DOI: 10.1063/1.3456546  1
2010 Tarczay G, Szalay PG, Gauss J. First-principles calculation of electron spin-rotation tensors. The Journal of Physical Chemistry. A. 114: 9246-52. PMID 20684654 DOI: 10.1021/jp103789x  1
2010 Jagau TC, Prochnow E, Evangelista FA, Gauss J. Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals. The Journal of Chemical Physics. 132: 144110. PMID 20405988 DOI: 10.1063/1.3370847  1
2010 Evangelista FA, Prochnow E, Gauss J, Schaefer HF. Perturbative triples corrections in state-specific multireference coupled cluster theory. The Journal of Chemical Physics. 132: 074107. PMID 20170215 DOI: 10.1063/1.3305335  1
2010 Puzzarini C, Stanton JF, Gauss J. Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy International Reviews in Physical Chemistry. 29: 273-367. DOI: 10.1080/01442351003643401  1
2010 Cazzoli G, Dore L, Puzzarini C, Gauss J. The hyperfine structure in the rotational spectra of D2O: Lamb-dip measurements and quantum-chemical calculations Molecular Physics. 108: 2335-2342. DOI: 10.1080/00268976.2010.484395  1
2010 Gauss J, Puzzarini C. Quantum-chemical calculation of Born-Oppenheimer breakdown parameters to rotational constants Molecular Physics. 108: 269-277. DOI: 10.1080/00268970903433507  1
2010 Cazzoli G, Puzzarini C, Stopkowicz S, Gauss J. Hyperfine structure in the rotational spectra of trans-formic acid: Lamb-dip measurements and quantum-chemical calculations Astronomy and Astrophysics. 520. DOI: 10.1051/0004-6361/201014787  1
2010 Cazzoli G, Cludi L, Puzzarini C, Gauss J. Rotational spectra of CF+ and 13CF+: Accurate rest frequencies and spectroscopic parameters Astronomy and Astrophysics. 509. DOI: 10.1051/0004-6361/200913057  1
2010 Dore L, Bizzocchi L, Degli Esposti C, Gauss J. The magnetic hyperfine structure in the rotational spectrum of H 2CNH Journal of Molecular Spectroscopy. 263: 44-50. DOI: 10.1016/j.jms.2010.06.012  1
2010 Puzzarini C, Cazzoli G, Gauss J. Rotational spectra of isotopic species of silyl fluoride. Part II: Theoretical and semi-experimental equilibrium structure Journal of Molecular Spectroscopy. 262: 37-41. DOI: 10.1016/j.jms.2010.05.001  1
2010 Cazzoli G, Puzzarini C, Gauss J. Rotational spectra of isotopic species of silyl fluoride. Part I: Lamb-dip measurements and quantum-chemical calculations Journal of Molecular Spectroscopy. 259: 93-99. DOI: 10.1016/j.jms.2009.11.012  1
2010 Pabst M, Köhn A, Gauss J, Stanton JF. A worrisome failure of the CC2 coupled-cluster method when applied to ozone Chemical Physics Letters. 495: 135-140. DOI: 10.1016/j.cplett.2010.06.023  1
2009 Puzzarini C, Cazzoli G, Harding ME, Vázquez J, Gauss J. A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H(2)(17)O. The Journal of Chemical Physics. 131: 234304. PMID 20025326 DOI: 10.1063/1.3274062  1
2009 Wang F, Gauss J. Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics. 131: 164113. PMID 19894933 DOI: 10.1063/1.3245954  1
2009 Gauss J, Kállay M, Neese F. Calculation of electronic g-tensors using coupled cluster theory. The Journal of Physical Chemistry. A. 113: 11541-9. PMID 19848425 DOI: 10.1021/jp9028535  1
2009 Lutnaes OB, Teale AM, Helgaker T, Tozer DJ, Ruud K, Gauss J. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. The Journal of Chemical Physics. 131: 144104. PMID 19831430 DOI: 10.1063/1.3242081  1
2009 Varner ME, Harding ME, Vázquez J, Gauss J, Stanton JF. Dissociation energy of the HOOO radical. The Journal of Physical Chemistry. A. 113: 11238-41. PMID 19785472 DOI: 10.1021/jp907262s  1
2009 Prochnow E, Evangelista FA, Schaefer HF, Allen WD, Gauss J. Analytic gradients for the state-specific multireference coupled cluster singles and doubles model. The Journal of Chemical Physics. 131: 064109. PMID 19691380 DOI: 10.1063/1.3204017  1
2009 Vázquez J, Harding ME, Gauss J, Stanton JF. High-accuracy extrapolated ab initio thermochemistry of the propargyl radical and the singlet C(3)H(2) carbenes. The Journal of Physical Chemistry. A. 113: 12447-53. PMID 19583197 DOI: 10.1021/jp9029908  1
2009 Ichino T, Gauss J, Stanton JF. Quasidiabatic states described by coupled-cluster theory. The Journal of Chemical Physics. 130: 174105. PMID 19425767 DOI: 10.1063/1.3127246  1
2009 Janke M, Rudzevich Y, Molokanova O, Metzroth T, Mey I, Diezemann G, Marszalek PE, Gauss J, Böhmer V, Janshoff A. Mechanically interlocked calix[4]arene dimers display reversible bond breakage under force. Nature Nanotechnology. 4: 225-9. PMID 19350031 DOI: 10.1038/nnano.2008.416  1
2009 Koerber M, Baum O, Giesen TF, Schlemmer S, Hahn J, Gauss J. Characterization of cis- and trans-HSSOH via rotational spectroscopy and quantum-chemical calculations. Inorganic Chemistry. 48: 2269-72. PMID 19235986 DOI: 10.1021/ic802076f  1
2009 Van Der Tak FFS, Müller HSP, Harding ME, Gauss J. Hyperfine structure in the J = 1-0 transitions of DCO+, DNC, and HN 13C: Astronomical observations and quantum-chemical calculations Astronomy and Astrophysics. 507: 347-354. DOI: 10.1051/0004-6361/200912912  1
2009 Koerber M, Baum O, Hahn U, Gauss J, Giesen TF, Schlemmer S. The rotational gas-phase spectrum of trans- and cis-HSSOH at 100 GHz Journal of Molecular Spectroscopy. 257: 34-39. DOI: 10.1016/j.jms.2009.06.007  1
2009 Cazzoli G, Puzzarini C, Harding ME, Gauss J. The hyperfine structure in the rotational spectrum of water: Lamb-dip technique and quantum-chemical calculations Chemical Physics Letters. 473: 21-25. DOI: 10.1016/j.cplett.2009.03.045  1
2009 Auer AA, Gauss J. Orbital instabilities and spin-symmetry breaking in coupled-cluster calculations of indirect nuclear spin-spin coupling constants Chemical Physics. 356: 7-13. DOI: 10.1016/j.chemphys.2008.10.044  1
2008 Harding ME, Metzroth T, Gauss J, Auer AA. Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives. Journal of Chemical Theory and Computation. 4: 64-74. PMID 26619980 DOI: 10.1021/ct700152c  1
2008 Wang F, Gauss J. Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics. 129: 174110. PMID 19045336 DOI: 10.1063/1.3000010  1
2008 Stopkowicz S, Gauss J. Relativistic corrections to electrical first-order properties using direct perturbation theory. The Journal of Chemical Physics. 129: 164119. PMID 19045259 DOI: 10.1063/1.2998300  1
2008 Kállay M, Gauss J. Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree-Fock case. The Journal of Chemical Physics. 129: 144101. PMID 19045128 DOI: 10.1063/1.2988052  1
2008 Klein K, Gauss J. Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz. The Journal of Chemical Physics. 129: 194106. PMID 19026044 DOI: 10.1063/1.3013199  1
2008 Thorwirth S, Gauss J, McCarthy MC, Shindo F, Thaddeus P. Rotational spectrum and equilibrium structure of silanethione, H2Si=S. Chemical Communications (Cambridge, England). 5292-4. PMID 18985187 DOI: 10.1039/b814558j  1
2008 Wang F, Gauss J, van Wüllen C. Closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics. 129: 064113. PMID 18715057 DOI: 10.1063/1.2968136  1
2008 Harding ME, Lenhart M, Auer AA, Gauss J. Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants. The Journal of Chemical Physics. 128: 244111. PMID 18601321 DOI: 10.1063/1.2943145  1
2008 Puzzarini C, Heckert M, Gauss J. The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms. The Journal of Chemical Physics. 128: 194108. PMID 18500857 DOI: 10.1063/1.2912941  1
2008 Evangelista FA, Simmonett AC, Allen WD, Schaefer HF, Gauss J. Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems. The Journal of Chemical Physics. 128: 124104. PMID 18376905 DOI: 10.1063/1.2834927  1
2008 Harding ME, Vázquez J, Ruscic B, Wilson AK, Gauss J, Stanton JF. High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview. The Journal of Chemical Physics. 128: 114111. PMID 18361558 DOI: 10.1063/1.2835612  1
2008 Fückel B, Köhn A, Harding ME, Diezemann G, Hinze G, Basché T, Gauss J. Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies. The Journal of Chemical Physics. 128: 074505. PMID 18298155 DOI: 10.1063/1.2829531  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 Cazzoli G, Puzzarini C, Stopkowicz S, Gauss J. The hyperfine structure in the rotational spectra of bromofluoromethane: Lamb-dip technique and quantum-chemical calculations Molecular Physics. 106: 1181-1192. DOI: 10.1080/00268970802056052  1
2008 Thorwirth S, Harding ME, Muders D, Gauss J. The empirical equilibrium structure of diacetylene Journal of Molecular Spectroscopy. 251: 220-223. DOI: 10.1016/j.jms.2008.02.020  1
2008 Varner ME, Harding ME, Gauss J, Stanton JF. On the geometry of the HO3 radical Chemical Physics. 346: 53-55. DOI: 10.1016/j.chemphys.2008.02.001  1
2008 Spahn H, Müller HSP, Giesen TF, Grabow JU, Harding ME, Gauss J, Schlemmer S. Rotational spectra and hyperfine structure of isotopic species of deuterated cyanoacetylene, DC3N Chemical Physics. 346: 132-138. DOI: 10.1016/j.chemphys.2007.12.018  1
2008 Metzroth T, Lenhart M, Gauss J. A quantum-chemical investigation of the geometry and NMR chemical shifts of bilirubin Applied Magnetic Resonance. 33: 457-467. DOI: 10.1007/s00723-008-0085-9  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 Puzzarini C, Cazzoli G, Baldacci A, Baldan A, Michauk C, Gauss J. Rotational spectra of rare isotopic species of bromofluoromethane: determination of the equilibrium structure from ab initio calculations and microwave spectroscopy. The Journal of Chemical Physics. 127: 164302. PMID 17979333 DOI: 10.1063/1.2790895  1
2007 O'Neill DP, Kállay M, Gauss J. Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models. The Journal of Chemical Physics. 127: 134109. PMID 17919013 DOI: 10.1063/1.2770714  1
2007 Gauss J, Ruud K, Kállay M. Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level. The Journal of Chemical Physics. 127: 074101. PMID 17718600 DOI: 10.1063/1.2755664  1
2007 Michauk C, Gauss J. Perturbative treatment of scalar-relativistic effects in coupled-cluster calculations of equilibrium geometries and harmonic vibrational frequencies using analytic second-derivative techniques. The Journal of Chemical Physics. 127: 044106. PMID 17672680 DOI: 10.1063/1.2751161  1
2007 Tajti A, Szalay PG, Gauss J. Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction. The Journal of Chemical Physics. 127: 014102. PMID 17627332 DOI: 10.1063/1.2744014  1
2007 Pisula W, Tomović Z, Watson MD, Müllen K, Kussmann J, Ochsenfeld C, Metzroth T, Gauss J. Helical packing of discotic hexaphenyl hexa-peri-hexabenzocoronenes: theory and experiment. The Journal of Physical Chemistry. B. 111: 7481-7. PMID 17555344 DOI: 10.1021/jp071167i  1
2007 Tew DP, Klopper W, Heckert M, Gauss J. Basis set limit CCSD(T) harmonic vibrational frequencies. The Journal of Physical Chemistry. A. 111: 11242-8. PMID 17511434 DOI: 10.1021/jp070851u  1
2007 O'Neill DP, Kállay M, Gauss J. Analytic evaluation of Raman intensities in coupled-cluster theory Molecular Physics. 105: 2447-2453. DOI: 10.1080/00268970701516412  1
2006 Fückel B, Hinze G, Diezemann G, Nolde F, Müllen K, Gauss J, Basché T. Flexibility of phenylene oligomers revealed by single molecule spectroscopy. The Journal of Chemical Physics. 125: 144903. PMID 17042646 DOI: 10.1063/1.2355488  1
2006 Gauss J, Tajti A, Kállay M, Stanton JF, Szalay PG. Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory. The Journal of Chemical Physics. 125: 144111. PMID 17042583 DOI: 10.1063/1.2356465  1
2006 Bomble YJ, Vázquez J, Kállay M, Michauk C, Szalay PG, Császár AG, Gauss J, Stanton JF. High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification. The Journal of Chemical Physics. 125: 64108. PMID 16942274 DOI: 10.1063/1.2206789  1
2006 Cazzoli G, Puzzarini C, Gambi A, Gauss J. Rotational spectra of 1-chloro-2-fluoroethylene. I. Main isotopologues and deuterated species of the trans isomer. The Journal of Chemical Physics. 125: 054313. PMID 16942219 DOI: 10.1063/1.2217372  1
2006 Puzzarini C, Cazzoli G, Gambi A, Gauss J. Rotational spectra of 1-chloro-2-fluoroethylene. II. Equilibrium structures of the cis and trans isomer. The Journal of Chemical Physics. 125: 054307. PMID 16942213 DOI: 10.1063/1.2220041  1
2006 Heckert M, Kállay M, Tew DP, Klopper W, Gauss J. Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory. The Journal of Chemical Physics. 125: 44108. PMID 16942135 DOI: 10.1063/1.2217732  1
2006 Heckert M, Heun O, Gauss J, Szalay PG. Towards a spin-adapted coupled-cluster theory for high-spin open-shell states. The Journal of Chemical Physics. 124: 124105. PMID 16599660 DOI: 10.1063/1.2179070  1
2006 Rizzo A, Puzzarini C, Coriani S, Gauss J. The nuclear-spin-rotation constants of HCY, HSiY, and SiY(2) (Y=F, Cl): an ab initio study. The Journal of Chemical Physics. 124: 64302. PMID 16483202 DOI: 10.1063/1.2165177  1
2006 Beckers H, Esser S, Metzroth T, Behnke M, Willner H, Gauss J, Hahn J. Low-pressure pyrolysis of tBu2SO: synthesis and IR spectroscopic detection of HSOH. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 832-44. PMID 16240313 DOI: 10.1002/chem.200500104  1
2006 Willitsch S, Merkt F, Kállay M, Gauss J. Thermochemical properties of small open-shell systems: Experimental and high-level ab initio results for NH2 and NH2 + Molecular Physics. 104: 1457-1461. DOI: 10.1080/13895260500518551  1
2006 Kállay M, Gauss J. Calculation of frequency-dependent polarizabilities using general coupled-cluster models Journal of Molecular Structure: Theochem. 768: 71-77. DOI: 10.1016/j.theochem.2006.05.021  1
2006 Baum O, Esser S, Gierse N, Brünken S, Lewen F, Hahn J, Gauss J, Schlemmer S, Giesen TF. Gas-phase detection of HSOD and empirical equilibrium structure of oxadisulfane Journal of Molecular Structure. 795: 256-262. DOI: 10.1016/j.molstruc.2006.02.037  1
2005 Kállay M, Gauss J. Approximate treatment of higher excitations in coupled-cluster theory. The Journal of Chemical Physics. 123: 214105. PMID 16356037 DOI: 10.1063/1.2121589  1
2005 Coriani S, Marchesan D, Gauss J, Hättig C, Helgaker T, Jørgensen P. The accuracy of ab initio molecular geometries for systems containing second-row atoms. The Journal of Chemical Physics. 123: 184107. PMID 16292899 DOI: 10.1063/1.2104387  1
2005 Bomble YJ, Stanton JF, Kállay M, Gauss J. Coupled-cluster methods including noniterative corrections for quadruple excitations. The Journal of Chemical Physics. 123: 054101. PMID 16108625 DOI: 10.1063/1.1950567  1
2005 Lin YC, Jusélius J, Sundholm D, Gauss J. Magnetically induced current densities in Al4 (2-) and Al4 (4-) species studied at the coupled-cluster level. The Journal of Chemical Physics. 122: 214308. PMID 15974739 DOI: 10.1063/1.1924590  1
2005 Bomble YJ, Saeh JC, Stanton JF, Szalay PG, Kállay M, Gauss J. Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations. The Journal of Chemical Physics. 122: 154107. PMID 15945625 DOI: 10.1063/1.1884600  1
2005 Schulz-Dobrick M, Metzroth T, Spiess HW, Gauss J, Schnell I. Determining the geometry of hydrogen bonds in solids with picometer accuracy by quantum-chemical calculations and NMR spectroscopy. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 315-27. PMID 15751355 DOI: 10.1002/cphc.200400338  1
2005 Cazzoli G, Puzzarini C, Gauss J. The rare isotopomers of HCN: HC15N and DC15N. Rotational spectrum and resolved nuclear hyperfine structures due to 15N and D Astrophysical Journal, Supplement Series. 159: 181-188. DOI: 10.1086/430209  1
2005 Heckert M, Kállay M, Gauss J. Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations Molecular Physics. 103: 2109-2115. DOI: 10.1080/00268970500083416  1
2005 Sałek P, Helgaker T, Vahtras O, Ågren H, Jonsson D, Gauss J. A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities Molecular Physics. 103: 439-450. DOI: 10.1080/00268970412331319254  1
2005 Puzzarini C, Coriani S, Rizzo A, Gauss J. Critical analysis of the spin-rotation constants of CF2 and CCl2: A theoretical investigation Chemical Physics Letters. 409: 118-123. DOI: 10.1016/j.cplett.2005.04.099  1
2004 Tajti A, Szalay PG, Császár AG, Kállay M, Gauss J, Valeev EF, Flowers BA, Vázquez J, Stanton JF. HEAT: High accuracy extrapolated ab initio thermochemistry. The Journal of Chemical Physics. 121: 11599-613. PMID 15634125 DOI: 10.1063/1.1811608  1
2004 Rizzo A, Kállay M, Gauss J, Paw?owski F, Jørgensen P, Hättig C. The Cotton-Mouton effect of neon and argon: a benchmark study using highly correlated coupled cluster wave functions. The Journal of Chemical Physics. 121: 9461-73. PMID 15538867 DOI: 10.1063/1.1805491  1
2004 Kállay M, Gauss J. Calculation of excited-state properties using general coupled-cluster and configuration-interaction models. The Journal of Chemical Physics. 121: 9257-69. PMID 15538846 DOI: 10.1063/1.1805494  1
2004 Chan GK, Kállay M, Gauss J. State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve. The Journal of Chemical Physics. 121: 6110-6. PMID 15446905 DOI: 10.1063/1.1783212  1
2004 Wu J, Fechtenkötter A, Gauss J, Watson MD, Kastler M, Fechtenkötter C, Wagner M, Müllen K. Controlled self-assembly of hexa-peri-hexabenzocoronenes in solution. Journal of the American Chemical Society. 126: 11311-21. PMID 15355114 DOI: 10.1021/ja047577r  1
2004 Bomble YJ, Sattelmeyer KW, Stanton JF, Gauss J. On the vertical excitation energy of cyclopentadiene. The Journal of Chemical Physics. 121: 5236-40. PMID 15352816 DOI: 10.1063/1.1780159  1
2004 Boese AD, Oren M, Atasoylu O, Martin JM, Kallay M, Gauss J. W3 theory: robust computational thermochemistry in the kJ/mol accuracy range. The Journal of Chemical Physics. 120: 4129-41. PMID 15268579 DOI: 10.1063/1.1638736  1
2004 Jusélius J, Sundholm D, Gauss J. Calculation of current densities using gauge-including atomic orbitals Journal of Chemical Physics. 121: 3952-3963. DOI: 10.1063/1.1773136  1
2004 Kállay M, Gauss J. Analytic second derivatives for general coupled-cluster and configuration-interaction models Journal of Chemical Physics. 120: 6841-6848. DOI: 10.1063/1.1668632  1
2004 Flowers BA, Szalay PG, Stanton JF, Kállay M, Gauss J, Császár AG. Benchmark Thermochemistry of the Hydroperoxyl Radical Journal of Physical Chemistry A. 108: 3195-3199. DOI: 10.1021/jp037347j  1
2004 Szalay PG, Thøgersen LS, Olsen J, Kállay M, Gauss J. Equilibrium Geometry of the Ethynyl (CCH) Radical Journal of Physical Chemistry A. 108: 3030-3034. DOI: 10.1021/jp036885t  1
2003 Winnewisser G, Lewen F, Thorwirth S, Behnke M, Hahn J, Gauss J, Herbst E. Gas-phase detection of HSOH: synthesis by flash vacuum pyrolysis of di-tert-butyl sulfoxide and rotational-torsional spectrum. Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 5501-10. PMID 14639633 DOI: 10.1002/chem.200305192  1
2003 Kallay M, Gauss J, Szalay PG. Analytic first derivatives for general coupled-cluster and configuration interaction models Journal of Chemical Physics. 119: 2991-3004. DOI: 10.1063/1.1589003  1
2003 Auer A, Gauss J, Stanton JF. Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants Journal of Chemical Physics. 118: 10407-10417. DOI: 10.1063/1.1574314  1
2003 Coriani S, Halkier A, Jonsson D, Gauss J, Rizzo A, Christiansen O. On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS Journal of Chemical Physics. 118: 7329-7339. DOI: 10.1063/1.1562198  1
2003 Larsen RW, Pawłowski F, Hegelund F, Jørgensen P, Gauss J, Nelander B. The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration-rotation interaction constants Physical Chemistry Chemical Physics. 5: 5031-5037. DOI: 10.1039/b310331e  1
2003 Wu A, Cremer D, Gauss J. 17O NMR chemical shifts of polyoxides in gas phase and in solution Journal of Physical Chemistry A. 107: 8737-8745. DOI: 10.1021/jp030697l  1
2003 Behnke M, Suhr J, Thorwirth S, Lewen F, Lichau H, Hahn J, Gauss J, Yamada KMT, Winnewisser G. Gas-phase detection of discharge-generated DSOD Journal of Molecular Spectroscopy. 221: 121-126. DOI: 10.1016/S0022-2852(03)00210-8  1
2003 Auer AA, Gauss J, Pecul M. Full configuration-interaction and coupled-cluster calculations of the indirect spin-spin coupling constant of BH Chemical Physics Letters. 368: 172-176. DOI: 10.1016/S0009-2614(02)01825-0  1
2003 Siehl HU, Müller T, Gauss J. NMR spectroscopic and quantum chemical characterization of the (E) - and (Z)- isomers of the penta-1,3-dienyl-2-cation Journal of Physical Organic Chemistry. 16: 577-581. DOI: 10.1002/poc.662  1
2003 Stanton JF, Gauss J. A discussion of some problems associated with the quantum mechanical treatment of open-shell molecules Advances in Chemical Physics. 125: 101-146.  1
2002 Berente I, Szalay PG, Gauss J. Spin-restricted coupled-cluster theory with triple excitations Journal of Chemical Physics. 117: 7872-7881. DOI: 10.1063/1.1506916  1
2002 Gauss J. Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model: Nuclear magnetic shielding constants for BH, HF, CO, N2, N2O, and O3 Journal of Chemical Physics. 116: 4773-4776. DOI: 10.1063/1.1462612  1
2002 Christiansen O, Gauss J. Radiative singlet-triplet transition properties from coupled cluster response theory: The importance of the S0 → T1 transition for the photodissociation of water at 193 nm Journal of Chemical Physics. 116: 6674-6686. DOI: 10.1063/1.1460867  1
2002 Pawowski F, Jørgensen P, Olsen J, Hegelund F, Helgaker T, Gauss J, Bak KL, Stanton JF. Molecular equilibrium structures from experimental rotational constants and calculated vibration-rotation interaction constants Journal of Chemical Physics. 116: 6482-6496. DOI: 10.1063/1.1459782  1
2002 Gauss J, Stanton JF. Analytic gradients for the couples-cluster singles, doubles, and triples (CCSDT) model Journal of Chemical Physics. 116: 1773-1782. DOI: 10.1063/1.1429244  1
2002 Rizzo A, Gauss J. Shielding polarizabilities calculated at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations Journal of Chemical Physics. 116: 869-877. DOI: 10.1063/1.1425405  1
2002 Wu A, Cremer D, Auer AA, Gauss J. Extension of the Karplus relationship for NMR spin-spin coupling constants to nonplanar ring systems: Pseudorotation of cyclopentane Journal of Physical Chemistry A. 106: 657-667. DOI: 10.1021/jp013160l  1
2002 Gauss J, Stanton JF. Electron-correlated approaches for the calculation of nmr chemical shifts Advances in Chemical Physics. 123: 355-422.  1
2001 Klemp C, Bruns M, Gauss J, Häussermann U, Stösser G, Van Wüllen L, Jansen M, Schnöckel H. Al22Cl20·12L (L = THF, THP): The first polyhedral aluminum chlorides Journal of the American Chemical Society. 123: 9099-9106. PMID 11552817 DOI: 10.1021/ja004022x  1
2001 Ochsenfeld C, Brown SP, Schnell I, Gauss J, Spiess HW. Structure assignment in the solid state by the coupling of quantum chemical calculations with NMR experiments: a columnar hexabenzocoronene derivative. Journal of the American Chemical Society. 123: 2597-606. PMID 11456929 DOI: 10.1021/ja0021823  1
2001 Auer AA, Gauss J. Triple excitation effects in coupled-cluster calculations of indirect spin-spin coupling constants Journal of Chemical Physics. 115: 1619-1622. DOI: 10.1063/1.1386698  1
2001 Stanton JF, Sattelmeyer KW, Gauss J, Allan M, Skalicky T, Bally T. On the photoelectron spectrum of p-benzoquinone Journal of Chemical Physics. 115: 1-4. DOI: 10.1063/1.1381575  1
2001 Bak KL, Gauss J, Jørgensen P, Olsen J, Helgaker T, Stanton JF. The accurate determination of molecular equilibrium structures Journal of Chemical Physics. 114: 6548-6556. DOI: 10.1063/1.1357225  1
2001 Stanton JF, Gauss J, Christiansen O. Equilibrium geometries of cyclic SiC3 isomers Journal of Chemical Physics. 114: 2993-2995. DOI: 10.1063/1.1327270  1
2001 Auer AA, Gauss J. Equilibrium structure and fundamental frequencies of allene Physical Chemistry Chemical Physics. 3: 3001-3005. DOI: 10.1039/b103342p  1
2001 Sattelmeyer KW, Stanton JF, Olsen J, Gauss J. A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods Chemical Physics Letters. 347: 499-504. DOI: 10.1016/S0009-2614(01)01013-2  1
2001 Larsen H, Olsen J, Jørgensen P, Gauss J. Comparison of full-configuration interaction and coupled-cluster harmonic and fundamental frequencies for BH and HF Chemical Physics Letters. 342: 200-206. DOI: 10.1016/S0009-2614(01)00564-4  1
2001 Uhl W, Breher F, Mbonimana A, Gauss J, Haase D, Lützen A, Saak W. New carbaalanes - (AlMe)8(CCH2Me)5(C≡C-Me) and the THF adduct (AlMe)8(CCH2Me)5H·2THF European Journal of Inorganic Chemistry. 3059-3066.  1
2000 Coriani S, Halkier A, Jørgensen P, Gauss J, Christiansen O, Rizzo A. Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilities Journal of Chemical Physics. 113: 1688-1697. DOI: 10.1063/1.481970  1
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  1
2000 Gauss J, Stanton JF. Analytic first and second derivatives for the CCSDT-n (n = 1-3) models: A first step towards the efficient calculation of CCSDT properties Physical Chemistry Chemical Physics. 2: 2047-2060. DOI: 10.1039/a909820h  1
2000 Coriani S, Jørgensen P, Christiansen O, Gauss J. Triple excitation effects in coupled cluster calculations of Verdet constants Chemical Physics Letters. 330: 463-470.  1
2000 Gauss J, Stanton JF. The equilibrium structure of benzene Journal of Physical Chemistry A. 104: 2866-2868.  1
2000 Bak KL, Gauss J, Helgaker T, Jørgensen P, Olsen J. The accuracy of molecular dipole moments in standard electronic structure calculations Chemical Physics Letters. 319: 563-568.  1
1986 Cremer D, Gauss J. Theoretical determination of molecular structure and conformation. 20. Reevaluation of the strain energies of cyclopropane and cyclobutane carbon-carbon and carbon-hydrogen bond energies, 1,3 interactions, and .sigma.-aromaticity. Journal of the American Chemical Society. 108: 7467-77. PMID 22283242 DOI: 10.1021/ja00284a004  1
1986 Koch W, Frenking G, Gauss J, Cremer D. Donor-acceptor interaction and the peculiar structures of dications. Journal of the American Chemical Society. 108: 5808-17. PMID 22175332 DOI: 10.1021/ja00279a024  1
1986 Koch W, Frenking G, Gauss J, Cremer D, Sawaryn A, Schleyer PV. Structures, stabilities, and bonding in CBe2, C2Be, and C2Be2. Journal of the American Chemical Society. 108: 5732-7. PMID 22175320 DOI: 10.1021/ja00279a012  1
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