Matches in SemOpenAlex for { <https://semopenalex.org/work/W4221001063> ?p ?o ?g. }
- W4221001063 abstract "We introduce two new tools for the analysis of bond forming/breaking processes taking place during catalytic reactions, the Unified Reaction Valley Approach (URVA) and the Local Mode Analysis (LMA), both being based on vibrational spectroscopy. We discuss how URVA and LMA complement currently used computational approaches and provide valuable insights into catalytic processes, supporting current design efforts aiming at more efficient and environmentally friendly catalysts. Three examples are presented; Au-catalyzed [3,3]-sigmatropic rearrangement of allyl acetate, Re-catalyzed CO 2 cycloaddition to epoxides, and α-ketoamide inhibitors for SARS-CoV-2 main protease. We hope that URVA and LMA will become routinely applied tools in computational catalysis and also enter the classroom." @default.
- W4221001063 created "2022-04-03" @default.
- W4221001063 creator A5049447118 @default.
- W4221001063 creator A5061859770 @default.
- W4221001063 date "2022-01-01" @default.
- W4221001063 modified "2023-09-30" @default.
- W4221001063 title "Chemical Bonding in Homogenous Catalysis – Seen Through the Eyes of Vibrational Spectroscopy" @default.
- W4221001063 cites W1550826762 @default.
- W4221001063 cites W1837569270 @default.
- W4221001063 cites W1970638471 @default.
- W4221001063 cites W1970979049 @default.
- W4221001063 cites W1973286898 @default.
- W4221001063 cites W1974453485 @default.
- W4221001063 cites W1975134422 @default.
- W4221001063 cites W1975322216 @default.
- W4221001063 cites W1976499671 @default.
- W4221001063 cites W1982414593 @default.
- W4221001063 cites W1982497888 @default.
- W4221001063 cites W1983436447 @default.
- W4221001063 cites W1987806874 @default.
- W4221001063 cites W1989014228 @default.
- W4221001063 cites W1989020966 @default.
- W4221001063 cites W1989193352 @default.
- W4221001063 cites W1995309907 @default.
- W4221001063 cites W2000365304 @default.
- W4221001063 cites W2000872531 @default.
- W4221001063 cites W2001219936 @default.
- W4221001063 cites W2006535278 @default.
- W4221001063 cites W2007779961 @default.
- W4221001063 cites W2010799271 @default.
- W4221001063 cites W2011151586 @default.
- W4221001063 cites W2012141412 @default.
- W4221001063 cites W2015723183 @default.
- W4221001063 cites W2016845143 @default.
- W4221001063 cites W2016926354 @default.
- W4221001063 cites W2018366372 @default.
- W4221001063 cites W2020751841 @default.
- W4221001063 cites W2021361846 @default.
- W4221001063 cites W2023271753 @default.
- W4221001063 cites W2026334836 @default.
- W4221001063 cites W2036322193 @default.
- W4221001063 cites W2038533471 @default.
- W4221001063 cites W2038834383 @default.
- W4221001063 cites W2041036781 @default.
- W4221001063 cites W2042652443 @default.
- W4221001063 cites W2043399607 @default.
- W4221001063 cites W2045128207 @default.
- W4221001063 cites W2046286719 @default.
- W4221001063 cites W2046938407 @default.
- W4221001063 cites W2048254974 @default.
- W4221001063 cites W2049996223 @default.
- W4221001063 cites W2050771003 @default.
- W4221001063 cites W2050897960 @default.
- W4221001063 cites W2051469879 @default.
- W4221001063 cites W2052447141 @default.
- W4221001063 cites W2052512097 @default.
- W4221001063 cites W2058363175 @default.
- W4221001063 cites W2059605663 @default.
- W4221001063 cites W2059758891 @default.
- W4221001063 cites W2060075521 @default.
- W4221001063 cites W2061463615 @default.
- W4221001063 cites W2062244899 @default.
- W4221001063 cites W2062464564 @default.
- W4221001063 cites W2062709848 @default.
- W4221001063 cites W2064002418 @default.
- W4221001063 cites W2068128923 @default.
- W4221001063 cites W2069924395 @default.
- W4221001063 cites W2074615091 @default.
- W4221001063 cites W2074836128 @default.
- W4221001063 cites W2076231042 @default.
- W4221001063 cites W2077809319 @default.
- W4221001063 cites W2081647608 @default.
- W4221001063 cites W2084605262 @default.
- W4221001063 cites W2085631345 @default.
- W4221001063 cites W2087971864 @default.
- W4221001063 cites W2089777445 @default.
- W4221001063 cites W2091677001 @default.
- W4221001063 cites W2094642658 @default.
- W4221001063 cites W2103191961 @default.
- W4221001063 cites W2110872379 @default.
- W4221001063 cites W2127543426 @default.
- W4221001063 cites W2143981217 @default.
- W4221001063 cites W2145461423 @default.
- W4221001063 cites W2148284063 @default.
- W4221001063 cites W2150464213 @default.
- W4221001063 cites W2150959378 @default.
- W4221001063 cites W2156847578 @default.
- W4221001063 cites W2176610945 @default.
- W4221001063 cites W2191230400 @default.
- W4221001063 cites W2200567391 @default.
- W4221001063 cites W2262070914 @default.
- W4221001063 cites W2274509512 @default.
- W4221001063 cites W2278612535 @default.
- W4221001063 cites W2282171259 @default.
- W4221001063 cites W2291965314 @default.
- W4221001063 cites W2293468725 @default.
- W4221001063 cites W2313807534 @default.
- W4221001063 cites W2314122827 @default.
- W4221001063 cites W2322919630 @default.
- W4221001063 cites W2328227481 @default.