Embedded Multireference Coupled Cluster Theory. J. Chem. Theory Comput., (14)2:693–709, 2018. [PUMA: chemie from:alexanderdenzel imported koehn köhn stuttgart theochem theoretische werner] URL
Complete basis set results in electron correlation methods using F12 theory. Chem. Model., (10):32-63, 2013. [PUMA: chemie from:alexanderdenzel imported koehn köhn stuttgart theochem theoretische] URL
A series of MIICuII3stars (M = Mn, Ni, Cu, Zn) exhibiting unusual magnetic properties. Inorg. Chem., (54)1:117–131, 2015. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
A worrisome failure of the CC2 coupled-cluster method when applied to ozone. Chem. Phys. Lett., (495)1-3:135–140, 2010. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions. J. Chem. Phys., (131)12:124118, 2009. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Solvent effects on electronically excited states using the conductor-like screening model and the second-order correlated method ADC(2). J. Chem. Theory Comput., (9)2:977–994, 2013. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12. J. Chem. Phys., (132)23:231102, 2010. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Towards the Hartree-Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a complementary auxiliary basis set. J. Chem. Phys., (132)2:24101, 2010. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory. J. Chem. Phys., (130)10:104104, 2009. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Explicitly correlated connected triple excitations in coupled-cluster theory. J. Chem. Phys., (130)13:131101, 2009. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Comment on 'efficient calculation of canonical MP2 energies '［P. Pulay, S. Saebø, K. Wolinski, Chem. Phys. Lett. 344 (2001) 543-552］. Chem. Phys. Lett., (358)3-4:350–353, 2002. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
A sequential transformation approach to the internally contracted multireference coupled cluster method. J. Chem. Phys., (136)20:204108, 2012. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium. J. Chem. Theory Comput., (13)7:3171–3184, 2017. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Excited states with internally contracted multireference coupled-cluster linear response theory. J. Chem. Phys., (140)13:134108, 2014. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12). J. Chem. Phys., (133)17:174117, 2010. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Synthesis of the AB ring system of clifednamide utilizing Claisen rearrangement and Diels-Alder reaction as key steps. Org. Biomol. Chem., (14)3:884–894, 2016. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Photodissociation spectroscopy of Ag₄⁺(N₂)ₘ, m = 0-4. J. Chem. Phys., (113)13:5361–5371, 2000. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies. J. Chem. Phys., (128)7:74505, 2008. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
The Origin of the π-π Spacing Change upon Doping of Semiconducting Polymers. J. Phys. Chem. C, (122):27983-27990, 2018. [PUMA: chemie from:alexanderdenzel imported koehn köhn stuttgart theochem theoretische] URL
Coupled-cluster with active space selected higher amplitudes: Performance of seminatural orbitals for ground and excited state calculations. J. Chem. Phys., (125)17:174110, 2006. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
The triplet excimer of naphthalene: A model system for triplet-triplet interactions and its spectral properties. J. Phys. Chem. C, (115)16:8335–8344, 2011. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory. J. Chem. Phys., (136)20:204107, 2012. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Explicitly correlated internally contracted multireference coupled-cluster singles and doubles theory: Ic-MRCCSD(F12*). Chem. Phys. Lett., (565):122–127, 2013. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Quantum chemical parametrization and spectroscopic characterization of the frenkel exciton hamiltonian for a J-aggregate forming perylene bisimide dye. J. Phys. Chem. A, (116)46:11451–11458, 2012. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene. J. Am. Chem. Soc., (125)32:9821–9827, 2003. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Ab initio studies of triplet-state properties for organic semiconductor molecules. J. Phys. Chem. C, (116)29:15203–15217, 2012. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
First-order properties from internally contracted multireference coupled-cluster theory with particular focus on hyperfine coupling tensors. J. Chem. Phys., (149)6:64101, 2018. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
On the nature of the low-lying singlet states of 4-(Dimethyl-amino)benzonitrile. J. Am. Chem. Soc., (126)23:7399–7410, 2004. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model. J. Chem. Phys., (129)21:214101, 2008. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis. J. Chem. Phys., (116)13:5401–5410, 2002. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method. Phys. Chem. Chem. Phys., (18)44:30241–30253, 2016. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Internally contracted multireference coupled-cluster theory in a multistate framework. J. Chem. Phys., (144)7:74103, 2016. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Orbital-optimized coupled-cluster theory does not reproduce the full configuration-interaction limit. J. Chem. Phys., (122)8:84116, 2005. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Explicitly correlated electrons in molecules. Chem. Rev., (112)1:4–74, 2012. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation. J. Chem. Phys., (119)10:5021–5036, 2003. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations. J. Chem. Phys., (133)17:174118, 2010. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Non-decarbonylative photochemical versus thermal activation of Bu₄N［Fe(CO)₃(NO)］ - the Fe-catalyzed Cloke-Wilson rearrangement of vinyl and arylcyclopropanes. Chem. Sci., (6)12:7034–7043, 2015. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
State-specific multireference coupled-cluster theory. Wiley Interdiscip. Rev. Comput. Mol. Sci., (3)2:176–197, 2013. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations. J. Chem. Phys., (116)8:3175–3183, 2002. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
The trust-region self-consistent field method in Kohn-Sham density-functional theory. J. Chem. Phys., (123)7:74103, 2005. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Theoretical study on clusters of magnesium. Phys. Chem. Chem. Phys., (3)5:711–719, 2001. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Excited states of ［3.3］(4,4′)biphenylophane: The role of charge-transfer excitations in dimers with π-π interaction. J. Phys. Chem. A, (114)4:1639–1649, 2010. [PUMA: chemie from:alexanderdenzel imported koehn köhn stuttgart theochem theoretische] URL
Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? the case of atomization energies. J. Chem. Phys., (149)15:154109, 2018. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Combined experimental and theoretical study of the vibronic spectra of perylenecarboximides. J. Phys. Chem. B, (114)4:1638–1647, 2010. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Can coupled-cluster theory treat conical intersections?. J. Chem. Phys., (127)4:44105, 2007. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Fast and accurate predictions of covalent bonds in chemical space. J. Chem. Phys., (144)172016. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation. J. Chem. Phys., (117)15:6939–6951, 2002. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory. J. Chem. Phys., (137)13:131103, 2012. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
The temperature dependence of vibronic lineshapes: Linear electron-phonon coupling. J. Chem. Phys., (141)15:154110, 2014. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
How to Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?. J. Chem. Theory Comput., (13)11:5291–5316, 2017. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation. Phys. Chem. Chem. Phys., (8)10:1159–1169, 2006. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Intramolecular Charge-Transfer Excited-State Processes in 4-(N, N -Dimethylamino)benzonitrile: The Role of Twisting and the πσ∗ State. J. Phys. Chem. A, (119)24:6232–6243, 2015. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. J. Chem. Phys., (147)18:184109, 2017. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly. J. Chem. Phys., (134)20:204111, 2011. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results. J. Chem. Phys., (124)11:114101, 2006. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
The First End-On Bonded Superoxo Complexes of Ga and In: The Oxygen-Rich Compounds GaO₄ and InO₄. Eur. J. Inorg. Chem., (2006)7:1496–1504, 2006. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Quantum tunneling during interstellar surface-catalyzed formation of water: The reaction H + H₂O₂→ H₂O + OH. Phys. Chem. Chem. Phys., (18)48:33021–33030, 2016. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes. Phys. Chem. Chem. Phys., (16)38:20586–20597, 2014. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Ab initio modeling of excitonic and Charge-transfer states in organic semiconductors: The PTB1/PCBM low band gap system. J. Am. Chem. Soc., (135)49:18252–18255, 2013. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Intramolecular charge-transfer mechanism in quinolidines: The role of the amino twist angle. J. Am. Chem. Soc., (128)49:15672–15682, 2006. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Role of Regioisomeric Bicyclo［3.3.0］octa-2,5-diene Ligands in Rh Catalysis: Synthesis, Structural Analysis, Theoretical Study, and Application in Asymmetric 1,2- and 1,4-Additions. J. Org. Chem., (82)24:13468–13480, 2017. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence. J. Chem. Phys., (129)20:201103, 2008. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems. J. Chem. Phys., (143)8:84106, 2015. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3. J. Chem. Phys., (123)9:94303, 2005. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL
Förster energy transfer and davydov splittings in time-dependent density functional theory: lessons from 2-pyridone dimer. J. Chem. Theory Comput., (5)4:873–880, 2009. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL