Alcohols on the Rocks: Solid-State Formation in a H₃CC≣CH + OH Cocktail under Dark Cloud Conditions. ACS Earth Space Chem., (3)6:986-999, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
The Case of H₂C₃O Isomers, Revisited: Solving the Mystery of the Missing Propadienone. Astrophys. J., (878)2:80, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
Formation of Acetaldehyde on CO-Rich Ices. ACS Earth Space Chem., (3)6:958-963, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL
Unfolding of DNA by co-solutes: insights from Kirkwood--Buff integrals and transfer free energies. Eur. Phys. J. - S. T., (227)14:1665--1679, 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL
Particle methods in natural science and engineering. Eur. Phys. J. - S. T., (227)14:1493--1499, 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL
Quantum mechanical angular distributions for the F+H₂reaction. J. Chem. Phys., (104)17:6531–6546, Mai 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Quantum scattering studies of electronically inelastic collisions of CN ( X 2 Σ + , A 2 Π) with He. J. Chem. Phys., (91)9:5425–5439, 1989. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
The F + HD reaction: Cross sections and rate constants on an ab initio potential energy surface. Chem. Phys. Lett., (262)3-4:175–182, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
An accurate ab initio calculation of the dipole moment function of GeH. Chem. Phys. Lett., (125)5-6:433–437, 1986. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms. Phys. Rev. A, (13)1:13–16, Januar 1976. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
The radiative lifetime of A 1 Π u C 2. J. Chem. Phys., (87)5:2847–2853, 1987. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Temperature dependence of the geminate recombination of radical ion pairs. Chem. Phys. Lett., (56)3:399–403, Juni 1978. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
The unimolecular dissociation of HCO. II. Comparison of calculated resonance energies and widths with high-resolution spectroscopic data. J. Chem. Phys., (105)12:4983–5004, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Ab Initio Simulation of Molecular Beam Experiments for the F + H₂ → HF + H Reaction. J. Phys. Chem. A, (101)36:6403–6414, 2002. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Quantum scattering study of rotational energy transfer in OH( A 2 Σ + , v '=0) in collisions with He( 1 S ). J. Chem. Phys., (93)12:8757–8763, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Rotational and alignment effects in a wave packet calculation for the Cl + H₂ reaction. Int. J. Quantum Chem., (99)5:577–584, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
A second order multiconfiguration SCF procedure with optimum convergence. J. Chem. Phys., (82)11:5053–5063, Juni 1985. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. Phys. Chem. Chem. Phys., (8)35:4072–4078, 2006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Vibrational radiative lifetimes in H₂Se and HCS-. Chem. Phys. Lett., (140)4:375–380, 1987. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Bound electronic states of HCl₂. J. Chem. Phys., (85)12:7232–7240, 1986. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller–Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2. J. Chem. Theory Comput., 2018. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
A theoretical study of the electronically excited states in linear and cyclic C₆⁺. Mol. Phys., (102)21-22:2227–2236, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Solvent, isotope, and magnetic field effects in the geminate recombination of radical ion pairs. J. Chem. Phys., (68)5:2419–2426, März 1978. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
First-principles theory for the H + CH₄ → H₂ + CH₃ reaction. Science (80-. )., (306)5705:2227–2229, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions. Phys. Chem. Chem. Phys., (10)23:3400–3409, 2008. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H₂→HF⁺H reaction on two ab initio potential energy surfaces. J. Chem. Phys., (109)17:7224–7237, November 1998. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
The dynamics of the reaction OH + D₂ → HOD + D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces. Chem. Phys., (207)2-3:389–409, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Explicitly correlated composite thermochemistry of transition metal species. J. Chem. Phys., (139)92013. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Theoretical Studies of Collision‐induced Energy Transfer in Electronically Excited States. Berichte Der Bunsen-Gesellschaft-Physical Chem. Chem. Phys., (94)11:1253–1262, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem]
Spin-orbit interaction in heavy group 13 atoms and TlAr. Chem. Phys., (217)1:19–27, April 1997. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar. J. Chem. Phys., (128)82008. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Ab initio calculations of the vibration-rotation spectrum of HCS-. J. Chem. Phys., (88)4:2641–2651, 1988. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Theoretical radiative transition probabilities of the CS+ ion. Chem. Phys., (147)1:99–108, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers. Phys. Chem. Chem. Phys., (7)23:3917–3923, 2005. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals. J. Chem. Phys., (145)202016. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Vibration-rotation excitation of CO by hot hydrogen atoms: Comparison of two potential energy surfaces. J. Chem. Phys., (105)13:5416–5422, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
The dynamics of the prototype abstraction reaction Cl(2P3/2,1/2) + H₂: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled ab initio potential energy surfaces. Phys. Chem. Chem. Phys., (6)21:5007–5017, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Vibrational relaxation of N⁺ by collision with He atoms. J. Chem. Phys., (84)7:3788–3797, 1986. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Abinitio calculations of radiative transition probabilities in SH, SH⁺ , and SH −. J. Chem. Phys., (83)9:4661–4667, 1985. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Rotational and alignment effects in a multisurface wavepacket calculation for the Cl + H₂ reaction. Phys. Chem. Chem. Phys., (6)21:5000–5006, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
A joint experimental and theoretical study of a2Π→X2Σ⁺electronic energy transfer in the CN molecule induced by collisions with helium. J. Chem. Phys., (98)11:8580–8592, 1993. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H₂O→HF⁺OH reaction paths. J. Chem. Phys., (120)16:7281–7289, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Quartet and sextet states of CS-. J. Chem. Phys., (110)24:11835–11840, 1999. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Adiabatic and diabetic potential energy surfaces for collisions of CN (X 2Σ⁺, A 2Π) with He. J. Chem. Phys., (89)5:3139–3151, 1988. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Ab initio calculations of low lying states of the BH⁺and AIH⁺ions. J. Chem. Phys., (77)7:3559–3570, 1982. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Integral and differential cross sections for the Li+HF→LiF+H process. A comparison between jzquantum mechanical and experimental results. Chem. Phys. Lett., (219)5-6:372–378, März 1994. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Interactions of Rydberg and valence states in CO₂. Chem. Phys. Lett., (183)1-2:16–20, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Potential energy and dipole moment functions of the HCS radical. Chem. Phys., (147)2-3:281–292, November 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Global ab initio potential energy surfaces for the CIH₂ reactive system. J. Chem. Phys., (112)1:220–229, 2000. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Determining the numerical stability of quantum chemistry algorithms. J. Chem. Theory Comput., (7)8:2387–2398, 2011. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Abinitio calculation of the OH ( X 2 Π, A 2 Σ + )+Ar potential energy surfaces and quantum scattering studies of rotational energy transfer in the OH ( A 2 Σ + ) state. J. Chem. Phys., (93)5:3351–3366, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
PNO-CEPA and MCSCF-SCEP calculations of transition probabilities in OH, HF⁺, and HCl⁺. J. Chem. Phys., (80)2:831–839, Januar 1984. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Explicitly correlated second-order perturbation theory using density fitting and local approximations. J. Chem. Phys., (124)52006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Explicitly correlated multireference configuration interaction: MRCI-F12. J. Chem. Phys., (134)32011. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Local perturbative triples correction (T) with linear cost scaling. Chem. Phys. Lett., (318)4-5:370–378, 2000. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
The barrier height of the F+H₂ reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations. J. Chem. Phys., (128)32008. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Electronic states of the O3+ radical cation. Chem. Phys. Lett., (183)3-4:209–216, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Ab initio calculations of radiative transition probabilities in the X1σ+state of SiO and the X2σ+and A2Π states of SiO⁺. Chem. Phys., (73)1-2:169–178, 1982. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
On the structure and stability of the H₂O- ion. J. Chem. Phys., (87)5:2913–2918, 1987. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Ab initio study of the energetics of the spin-allowed and spin-forbidden decomposition of HN3. J. Chem. Phys., (93)5:3307–3318, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients. J. Chem. Phys., (135)82011. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
MCSCF calculation of the dipole moment function of CO. Mol. Phys., (44)1:111–123, 1981. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
MCSCF study of the avoided curve crossing of the two lowest1∑+states of LiF. J. Chem. Phys., (74)10:5802–5807, 1981. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Accurate potential energy surface and quantum reaction rate calculations for the H⁺CH₄ → H₂ +CH₃ reaction. J. Chem. Phys., (124)16:164307, April 2006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Details and consequences of the nonadiabatic coupling in the Cl( 2P) + H₂ reaction. Faraday Discuss., (127):59–72, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
A multireference configuration interaction study of the low‐lying electronic states of ClO⁺₂ and the X¹ A 1 state of ClO₂₂. J. Chem. Phys., (99)1:302–307, 1993. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Analytical energy gradients for internally contracted second-order multireference perturbation theory. J. Chem. Phys., (119)10:5044–5057, 2003. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
What is the price of open-source software?. J. Phys. Chem. Lett., (6)14:2751–2754, 2015. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Quantum-mechanical calculation of the thermal rate constant for the H₂⁺Cl → H⁺HCl reaction. Chem. Phys. Lett., (313)3-4:647–654, November 1999. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
An efficient local coupled cluster method for accurate thermochemistry of large systems. J. Chem. Phys., (135)14:144116, Oktober 2011. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Ab initio calculations of radiative transition probabilities in the X1Σ⁺ground state of the NO⁺ion. J. Mol. Spectrosc., (96)2:362–367, 1982. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
The photodissociation of ClO₂: Potential energy surfaces of OClO→Cl+O₂. J. Chem. Phys., (105)22:9823–9832, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
A quantum mechanical and quasi-classical trajectory study of the Cl+H₂ reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotation. J. Chem. Phys., (115)5:2074–2081, 2001. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N₂. J. Chem. Phys., (94)2:1264–1270, Januar 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Einstein transition-probability coefficients in the electronic ground states of the diatomic hydrides. J. Mol. Struct., (60)C:405–408, 1980. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations. Chem. Phys. Lett., (145)6:514–522, 1988. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
The first excited triplet state of NH₃. Chem. Phys., (122)3:387–393, Juni 1988. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. J. Chem. Phys., (131)192009. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Differential Cross Sections from Quantum Calculations on Coupled Ab Initio Potential Energy Surfaces and Scattering Experiments for Cl(P2)+H₂ Reactions. Phys. Rev. Lett., (91)12003. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Ab initio calculations of radiative transition probabilities in the X2∑+and A2n electronic states of CO⁺. Mol. Phys., (47)3:661–672, 1982. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor. J. Chem. Phys., (124)92006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Abinitio calculation of the X 2 Σ + and A 2 Π states of CF⁺. J. Chem. Phys., (93)1:562–569, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Weakly bound NeHF. J. Chem. Phys., (91)2:711–721, Juli 1989. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
The self-consistent electron pairs method for multiconfiguration reference state functions. J. Chem. Phys., (76)6:3144–3156, 1982. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
General discussion. Faraday Discuss. Chem. Soc., (91)0:111–172, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Local interpolation of ab initio potential energy surfaces for direct dynamics studies of chemical reactions. Chem. Phys. Lett., (302)3-4:208–214, 1999. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Embedded Multireference Coupled Cluster Theory. J. Chem. Theory Comput., (14)2:693–709, 2018. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Quantum scattering studies of the Λ doublet resolved rotational energy transfer of OH( X 2 Π) in collisions with He and Ar. J. Chem. Phys., (103)6:2067–2082, 1995. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations. J. Chem. Phys., (118)18:8149–8160, 2003. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
On the rotational angular momentum polarization in N⁺₂-He. Classical trajectory and hard-ellipsoid model calculations. J. Chem. Phys., (95)2:979–985, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Time-dependent quantum simulations of FH₂₂ photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species. Chem. Phys. Lett., (280)5-6:430–438, 1997. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
The A-X absorption-spectrum and the photodissociation of ammonia. (192):95–PHYS, 1986. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem]
Ab initio relativistic pseudopotential study of small silver and gold sulfide clusters (M2S)n, n=1 and 2. J. Chem. Phys., (109)8:3096–3107, 1998. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Effect of rotational energy on the reaction Li+HF(v=0,j) →LiF+H: An experimental and computational study. J. Chem. Phys., (122)24:244304, Juni 2005. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Theoretical calculations of the vibrational transition probabilities in hydrogen selenide. Chem. Phys., (122)3:375–386, Juni 1988. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Quantum scattering studies of electronically inelastic collisions of N⁺+(X 2Σg+, A 2Πu) with He. J. Chem. Phys., (100)3:1953–1967, 1994. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals. Mol. Phys., (105)9:1239–1249, 2007. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2). J. Chem. Phys., (145)122016. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
MRCI potential energy functions for the charge transfer reactions H⁺ + HCl(X1Σ⁺)→ H + HCl⁺ (X²Πi, A 2Σ⁺). Chem. Phys., (152)3:409–427, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL
Calculation of the Raman Spectrum of Photodissociating H₂ S around 195 nm †. J. Phys. Chem. A, (105)11:2458–2467, 2002. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL