Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Ajitha Devarajan"'
Publikováno v:
Fragmentation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::38c994d3ebe5b8049b4a944c38ba74ee
https://doi.org/10.1002/9781119129271.ch7
https://doi.org/10.1002/9781119129271.ch7
Publikováno v:
The Journal of Physical Chemistry A. 115:13987-13996
In this work, the dynamical nucleation theory (DNT) model using the ab initio based effective fragment potential (EFP) is implemented for evaluating the evaporation rate constant and molecular properties of molecular clusters. Predicting the nucleati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a6e20611d841ecf9a7da59392e6c2d94
https://doi.org/10.1021/jp207429r
https://doi.org/10.1021/jp207429r
Publikováno v:
International Journal of Quantum Chemistry. 111:3280-3283
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27d0bdaec36e5e6a65b9edf771772985
https://doi.org/10.1002/qua.23017
https://doi.org/10.1002/qua.23017
Publikováno v:
International Journal of Quantum Chemistry. 109:1962-1974
An ab initio study of the role of electronic curve crossing of benzene S-1 state in the photo dissociation dynamics of the iodobenzene and effect of fluorination is presented. Two dissociative life times observed in iodobenzene is attributed to the c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a79baff1ef3343e2bec1e07142558e5
https://doi.org/10.1002/qua.22033
https://doi.org/10.1002/qua.22033
Publikováno v:
Theoretical Chemistry Accounts, Vol. 118, No 1 (2007) pp. 271-279
The ground state properties and absorption spectra of N-benzylideneaniline (NBA) have been studied at the density functional (DFT) and at the time-dependent density functional (TD-DFT) level of the theory. The equilibrium geometries of the E and Z is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa307d3f43113f48bea2c76c66e0bc44
https://doi.org/10.1007/s00214-007-0319-1
https://doi.org/10.1007/s00214-007-0319-1
Publikováno v:
Journal of Biological Inorganic Chemistry; 12(1), pp 49-61 (2007)
We have studied the effect of axial ligation of chlorophyll and bacteriochlorophyll using density functional calculations. Eleven different axial ligands have been considered, including models of histidine, aspartate/glutamate, asparagine/glutamine,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fdc81b1df82ebdf36cedc31b87a9b028
https://doi.org/10.1007/s00775-006-0164-z
https://doi.org/10.1007/s00775-006-0164-z
Publikováno v:
The Journal of Physical Chemistry A. 110:8750-8757
Absorption and fluorescence spectra of 2-R-5-phenyl-1,3,4-oxadiazoles (R = H, methyl, tert-butyl, trifluoromethyl, amino, phenyl, benzyl) were studied experimentally and by time dependent density functional theory (TDDFT) methods. In acidic media a s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f5cb832dfe39a2095df5fc5b339c00c
https://doi.org/10.1021/jp061174r
https://doi.org/10.1021/jp061174r
Autor:
Yana Kholod, Ajitha Devarajan, John Ysrael Baluyut, Jeremy C. Smith, Xiaolin Cheng, Sergiy Markutsya, Theresa L. Windus, Monica H. Lamm, Mark S. Gordon
Publikováno v:
The journal of physical chemistry. B. 117(36)
Biomass recalcitrance, the resistance of cellulosic biomass to degradation, is due in part to the stability of the hydrogen bond network and stacking forces between the polysaccharide chains in cellulose microfibers. The fragment molecular orbital (F
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46620035294283a54a89f92d99238952
https://pubmed.ncbi.nlm.nih.gov/23937275
https://pubmed.ncbi.nlm.nih.gov/23937275
Autor:
Sergiy Markutsya, Yana A. Kholod, Ajitha Devarajan, Theresa L. Windus, Mark S. Gordon, Monica H. Lamm
Publikováno v:
Highlights in Theoretical Chemistry ISBN: 9783642344497
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b5655b1bd13290e792bc99e401b2b10
https://doi.org/10.1007/978-3-642-34450-3_14
https://doi.org/10.1007/978-3-642-34450-3_14
Autor:
Yana Kholod, Monica H. Lamm, Sergiy Markutsya, Mark S. Gordon, Theresa L. Windus, Ajitha Devarajan
Publikováno v:
Theoretical Chemistry Accounts. 131
Cellulosic ethanol production is a two-stage process that involves the hydrolysis of cellulose to form simple sugars and the fermentation of these sugars to ethanol. Hydrolysis of cellulose is the rate-limiting step, and there is a great need to char
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a5cccdaeb369648624946060e1e3b11
https://doi.org/10.1007/s00214-012-1162-6
https://doi.org/10.1007/s00214-012-1162-6