Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Klaus A. Moltved"'
Autor:
Kasper Planeta Kepp, Klaus A. Moltved
Publikováno v:
ChemPhysChem. 21:2173-2186
Understanding how transition metals bind and activate dioxygen (O2 ) is limited by experimental and theoretical uncertainties, making accurate quantum mechanical descriptors of interest. Here we report coupled-cluster CCSD(T) energies with large basi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d947218cae0fdabda929cd6b57e8f83f
https://doi.org/10.1002/cphc.202000529
https://doi.org/10.1002/cphc.202000529
Autor:
Klaus A. Moltved, Kasper Planeta Kepp
Publikováno v:
Moltved, K A & Kepp, K P 2020, ' Using electronegativity and hardness to test density functionals ', Journal of Chemical Physics, vol. 152, no. 24, 244113 . https://doi.org/10.1063/5.0006189
Density functional theory (DFT) is used in thousands of papers each year, yet lack of universality reduces DFT’s predictive capacity, and functionals may produce energy-density imbalances. The absolute electronegativity (χ) and hardness (η) direc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8c8552f169ac34f75e0ce0485eb1fe1
https://pubmed.ncbi.nlm.nih.gov/32610960
https://pubmed.ncbi.nlm.nih.gov/32610960
Publikováno v:
Nielsen, M T, Moltved, K A & Kepp, K P 2018, ' Electron Transfer of Hydrated Transition Metal Ions and the Electronic State of Co3+(aq) ', Inorganic Chemistry, vol. 57, no. 13, pp. 7914-7924 . https://doi.org/10.1021/acs.inorgchem.8b01011
Electron transfer (ET) is broadly described by Marcus-type theories, and plays a central role in many materials and catalytic systems and in biomolecules such as cytochromes. Classic ET processes are the self-exchange reactions between hydrated trans
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60e3bf2adcd9ec297ec556baf57c14f3
https://doi.org/10.1021/acs.inorgchem.8b01011
https://doi.org/10.1021/acs.inorgchem.8b01011
Autor:
Klaus A. Moltved, Kasper Planeta Kepp
Publikováno v:
Moltved, K A & Kepp, K P 2019, ' The Metal Hydride Problem of Computational Chemistry: Origins and Consequences ', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 123, no. 13, pp. 2888-2900 . https://doi.org/10.1021/acs.jpca.9b02367
Formation and breaking of metal-hydrogen bonds are central to many important catalytic processes such as transition-metal catalyzed ammonia synthesis, hydrogenation reactions, and water splitting, and thus, they require an adequate theoretical descri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb282bac11329ba93d85b33cf1528b9f
https://pubmed.ncbi.nlm.nih.gov/30884233
https://pubmed.ncbi.nlm.nih.gov/30884233
Autor:
Klaus A. Moltved, Kasper Planeta Kepp
Publikováno v:
Moltved, K A & Kepp, K P 2019, ' The Chemical Bond between Transition Metals and Oxygen: Electronegativity, d-Orbital Effects, and Oxophilicity as Descriptors of Metal–Oxygen Interactions ', Journal of Physical Chemistry C, vol. 123, no. 30, pp. 18432-18444 . https://doi.org/10.1021/acs.jpcc.9b04317
Thechemical bonds between a transition metal (M) and oxygen (O) are of major importance in catalysis, mineralogy, biology, and astrophysics, and an adequate theoretical description of these bonds is thus highly needed. This paper establishes that des
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23887898d917e43a1eee62955e7a8688
https://orbit.dtu.dk/en/publications/f8c24ac9-8e8d-40de-bc72-317ec2d19fca
https://orbit.dtu.dk/en/publications/f8c24ac9-8e8d-40de-bc72-317ec2d19fca
Autor:
Klaus A. Moltved, Kasper Planeta Kepp
Publikováno v:
Moltved, K A & Kepp, K P 2019, ' Performance of Density Functional Theory for Transition Metal Oxygen Bonds ', ChemPhysChem, vol. 20, no. 23, pp. 3210-3220 . https://doi.org/10.1002/cphc.201900862
The accuracy of Density functional theory (DFT) limits predictions in theoretical catalysis, and strong chemical bonds between transition metals and oxygen pose a particular challenge. We benchmarked 30 diverse density functionals against the bond di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::976402a2509cfdac357eaf7b62043cd2
https://orbit.dtu.dk/en/publications/14582aad-afbb-4d50-af82-6e12b4a6defe
https://orbit.dtu.dk/en/publications/14582aad-afbb-4d50-af82-6e12b4a6defe
Publikováno v:
Inorganic chemistry. 57(13)
Electron transfer (ET) is broadly described by Marcus-type theories and plays a central role in many materials and catalytic systems and in biomolecules such as cytochromes. Classic ET processes are the self-exchange reactions between hydrated transi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7c686d89c1f498683b3f46790ddb5cee
https://pubmed.ncbi.nlm.nih.gov/29902004
https://pubmed.ncbi.nlm.nih.gov/29902004
Autor:
Kasper Planeta Kepp, Klaus A. Moltved
Publikováno v:
Moltved, K A D & Kepp, K P 2018, ' Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory ', Journal of Chemical Theory and Computation, vol. 14, no. 7, pp. 3479-3492 . https://doi.org/10.1021/acs.jctc.8b00143
Despite their vast importance to inorganic chemistry, materials science and catalysis, the accuracy of modelling the formation or cleavage of metal-ligand (M-L) bonds depends greatly on the chosen functional and the type of bond in a way that is not
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9be1153242a1d3dee2431027050b96b
https://pubmed.ncbi.nlm.nih.gov/29812932
https://pubmed.ncbi.nlm.nih.gov/29812932