Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Martin Prof. Dr. Kaupp"'
Publikováno v:
The Journal of Physical Chemistry Letters. 13:10882-10888
A solution to the azobenzene "entropy puzzle" [
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a76b6f525e837624fd5eb7ff8cb273aa
https://doi.org/10.1021/acs.jpclett.2c02838
https://doi.org/10.1021/acs.jpclett.2c02838
Autor:
Martin Prof. Dr. Kaupp, Marc Reimann
Publikováno v:
The Journal of Physical Chemistry A. 126:3708-3716
An analytical approach to compute the excess entropy of solvation at constant pressure in three-dimensional reference interaction site model (3D-RISM) calculations is presented. It includes the changes in the macroscopic dielectric constant of the so
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3754c3fcfd74231c5095cc488f9fbea0
https://doi.org/10.1021/acs.jpca.2c02317
https://doi.org/10.1021/acs.jpca.2c02317
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Toward a Reliable Theory Benchmark
Autor:
Martin Prof. Dr. Kaupp, Marc Reimann
Publikováno v:
Journal of chemical theory and computation.
A new composite method for the calculation of spin-crossover energies in 3d transition-metal complexes based on multireference methods is presented. The method reduces to MRCISD+Q at the complete-basis-set (CBS) level for atomic ions, for which it gi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce88a55887613d1465b1fd9c092b74b7
https://pubmed.ncbi.nlm.nih.gov/36576816
https://pubmed.ncbi.nlm.nih.gov/36576816
Autor:
Martin Prof. Dr. Kaupp, Marc Reimann
Publikováno v:
Journal of chemical theory and computation. 18(12)
The CASPT2+δMRCI composite approach reported in a companion paper has been extended and used to provide high-quality reference data for a series of adiabatic spin gaps (defined as Δ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4683bded8916ec2dfbd01e58c008f32
https://pubmed.ncbi.nlm.nih.gov/36417564
https://pubmed.ncbi.nlm.nih.gov/36417564
Autor:
Martin Prof. Dr. Kaupp, Robin Grotjahn
Publikováno v:
Israel Journal of Chemistry.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e781e83ec27a26e2da23d884cfe8c2a
https://doi.org/10.1002/ijch.202200021
https://doi.org/10.1002/ijch.202200021
Autor:
Martin Prof. Dr. Kaupp, Elisabeth Irran, Haopeng Gao, Martin Oestreich, Robert Müller, Hendrik Klare
Publikováno v:
Chemistry – A European Journal. 28
Potent main-group Lewis acids are capable of activating element-hydrogen bonds. To probe the rivalry for hydride between silylium- and borenium-ion centers, a neutral precursor with the hydrosilane and hydroborane units in close proximity on a naphth
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::532d1b05c7cc6fc13757b5d28657f858
https://doi.org/10.1002/chem.202104464
https://doi.org/10.1002/chem.202104464