Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Phalgun Lolur"'
Publikováno v:
Journal of Chemical Theory and Computation. 19:799-807
A formally exact density functional theory (DFT) determination of the average electron energy is presented. Our theory, which is based on a different accounting of energy functional terms, partially solves one well known downside of conventional Kohn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e35aa226ad7ee21584afd61ab1a7b5ac
https://doi.org/10.1021/acs.jctc.2c00899
https://doi.org/10.1021/acs.jctc.2c00899
We present a formally exact density functional theory (DFT) determination of the average electron energy. Our orbital-free theory, which is based on a different accounting of energy functional terms, partially solves one well known downside of Kohn-S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f8a551ae15ad0e0039f7b63956625375
https://doi.org/10.26434/chemrxiv-2022-22s75
https://doi.org/10.26434/chemrxiv-2022-22s75
Publikováno v:
ACS Sustainable Chemistry & Engineering. 7:7369-7377
During an investigation of thermochemical methods of H2 generation from H2S, we observed the formation of unexpected products according to the reaction, H2S + 3I2 + 2H2O → 6HI + SO2. When coupled w...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4092ca09c37bc92d81ede22e06be096c
https://doi.org/10.1021/acssuschemeng.9b00600
https://doi.org/10.1021/acssuschemeng.9b00600
Autor:
Richard Dawes, Phalgun Lolur
Publikováno v:
Journal of Chemical Education. 91:1181-1184
Additive manufacturing, commonly known as 3D printing, is gaining popularity in a variety of applications and has recently become routinely available. Today, 3D printing services are not only found in engineering design labs and through online compan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb6fffc24f241f520b528dbbd6688ca1
https://doi.org/10.1021/ed500199m
https://doi.org/10.1021/ed500199m
Publikováno v:
Proceedings of the 70th International Symposium on Molecular Spectroscopy.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1c1ea6e89be5ea653ce2e6602b418eb
https://doi.org/10.15278/isms.2015.fd06
https://doi.org/10.15278/isms.2015.fd06
Publikováno v:
Proceedings of the 70th International Symposium on Molecular Spectroscopy.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2cdaa89306d00750a2b30695fc531b6e
https://doi.org/10.15278/isms.2015.fd05
https://doi.org/10.15278/isms.2015.fd05
Publikováno v:
Proceedings of the 70th International Symposium on Molecular Spectroscopy.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e4c7d5cbb05fcfbd7622301dc6aaf635
https://doi.org/10.15278/isms.2015.fc08
https://doi.org/10.15278/isms.2015.fc08
Understanding molecular systems with complex multi-configurational bonding has been of interest to both experimentalists and theoreticians for many years. High level dynamically weighted MRCI calculations were used to generate accurate potential ener
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21e204e16794258eac4ddfef7c603fc7
Publikováno v:
Proceedings of the 69th International Symposium on Molecular Spectroscopy.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2302cdf70af57549495a5854be7ee1fe
https://doi.org/10.15278/isms.2014.tk02
https://doi.org/10.15278/isms.2014.tk02
Publikováno v:
The Journal of chemical physics. 139(20)
We report a new full-dimensional and global potential energy surface (PES) for the O + O2 → O3 ozone forming reaction based on explicitly correlated multireference configuration interaction (MRCI-F12) data. It extends our previous [R. Dawes, P. Lol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ebc3086162f61ea63c1b5ef60f78698a
https://pubmed.ncbi.nlm.nih.gov/24289336
https://pubmed.ncbi.nlm.nih.gov/24289336