Hans-Joachim Werner theoretical chemist
Werner, Hans Joachim
Werner, Hans-Joachim 1950-
VIAF ID: 278785701 (Personal)
Permalink: http://viaf.org/viaf/278785701
Preferred Forms
- 100 0 _ ‡a Hans-Joachim Werner ‡c theoretical chemist
-
- 100 1 _ ‡a Werner, Hans Joachim
- 100 1 _ ‡a Werner, Hans-Joachim ‡d 1950-
4xx's: Alternate Name Forms (2)
5xx's: Related Names (2)
Works
Title | Sources |
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An accurate multireference configuration interaction calculation of the potential energy surface for the F+H2-HF+H reaction | |
An efficient internally contracted multiconfiguration-reference configuration interaction method | |
An efficient local coupled cluster method for accurate thermochemistry of large systems | |
The extent of non-Born-Oppenheimer coupling in the reaction of Cl(2P) with para-H2. | |
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations | |
General orbital invariant MP2-F12 theory. | |
High-accuracy computation of reaction barriers in enzymes. | |
High-accuracy extrapolated ab initio thermochemistry of vinyl chloride | |
High-level Ab-initio Calculations for Astrochemically Relevant Polyynes (HC2nH), their Isomers (C2nH2) and their Anions (C2nH−) | |
Hypothesenprüfung im restringierten linearen Modell, c1984: | |
Impact of local approximations on MP2 vibrational frequencies | |
Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2 | |
An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom | |
Laser excitation of the overlapping CN B-A (8, 7) and B-X (8, 11) bands: The relative phase of the B-A and B-X transition moments | |
Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors | |
Local interpolation of ab initio potential energy surfaces for direct dynamics studies of chemical reactions | |
Local perturbative triples correction (T) with linear cost scaling | |
Local treatment of electron correlation in coupled cluster theory | |
Low-lying electronic states of PH2+ | |
MCSCF calculation of the dipole moment function of CO | |
MCSCF-CI calculations of radiative transition probabilities of PH and PD | |
MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules | |
The Molpro quantum chemistry package | |
Multipole approximation of distant pair energies in local MP2 calculations | |
Multireference—configuration interaction (MRCI) calculations of HS2+ and experimental observation via electron impact ionization of H2S | |
Multireference explicitly correlated F12 theories | |
Multireference perturbation theory for large restricted and selected active space reference wave functions | |
NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach | |
On the assignment of the electronically excited singlet states in linear CO2 | |
On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals | |
The orbital-specific-virtual local coupled cluster singles and doubles method. | |
Perspective on "Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions" | |
Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order | |
PNO-CI and PNO-CEPA studies of electron correlation effects | |
Potential-energy surface control of the NH product state distribution in the decomposition reaction HN3(X1A′)→ NH(a1Δ)+ N2(X1Σ+g) | |
Potential energy surfaces for the CN(X 2Σ+,A 2Π)Ar system and inelastic scattering within the A state | |
Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method | |
Quantum-mechanical calculation of the thermal rate constant for the H 2 +Cl→H+HCl reaction | |
Quartet states of triatomic hydrogen | |
Reaction path following by quadratic steepest descent | |
Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations | |
Role of Tunneling in the Enzyme Glutamate Mutase | |
Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12 | |
Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near-inverse-linear scaling in the number of processors | |
A second order multiconfiguration SCF procedure with optimum convergence | |
Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes | |
A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers | |
A simple and efficient CCSD(T)-F12 approximation | |
Simplified CCSD(T)-F12 methods: Theory and benchmarks | |
Spin–orbit effects in the reaction of F | |
Spin-orbit interaction in heavy group 13 atoms and TlAr | |
Synthesis and characterization of fluorinated and sulfonated poly(arylene ether-1,3,4-oxadiazole) derivatives and their blend membranes | |
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar | |
Temperature dependence of the geminate recombination of radical ion pairs | |
Theoretical study of the validity of the Born-Oppenheimer approximation in the Cl + H2 --> HCl + H reaction. | |
Time-dependent quantum simulations of FH2− photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species | |
Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase | |
Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides | |
The Transition State of the F + H2 Reaction | |
Unimolecular dissociation dynamics of highly vibrationally excited DCO(X̃ 2A). II. Calculation of resonance energies and widths and comparison with high-resolution spectroscopic data | |
Unimolecular dissociations of HCO, HNO and HO2: from regular to irregular dynamics | |
Unlinked cluster and relativistic contributions to the bonding in Cu2 | |
van der Waals Interactions in the Cl + HD Reaction | |
The vibrational spectra of furoxan and dichlorofuroxan: A comparative theoretical study using density functional theory and local electron correlation methods | |
Wave packet calculations for the Cl + H2reaction | |
What Is the Price of Open-Source Software? |