Carbon Speciation and Solubility in Silicate Melts
Geophysical Monograph Series, Page 179-194., 2020 This book is Open Access. A digital copy can be downloaded for free from Wiley Online Library.
Explores the behavior of carbon in minerals, melts, and fluids under extreme conditions
Carbon trapped in diamonds and carbonate-bearing rocks in subduction zones are examples of the continuing exchange of substantial carbon ...
Natalia Solomatova +2 more
wiley +2 more sources
Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO study
Journal of Molecular Modeling, 2011 Due to the free radical scavenger properties of Tryptamine (TRA), as well as of others indole derivatives, it is in our interest to explore deeply the stereoelectronic aspects that would be relevant in their stabilization and antioxidant activity.
Lobayan, Rosana M. +3 more
openaire +4 more sources
Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2010 The concept of Resonance Assisted Hydrogen Bond (RAHB), which usually occurs in b diketons, has a remarkable role in chemistry. These molecules, which contain heteroatom particularly O and N, are species with biological interest in protein folding and ...
Ali Heydar Pakiari, Maryam Farrokhnia
doaj
Journal of Immunology Research, 2021 Background. Currently, both clavicular bacterial osteomyelitis (BO) and nonbacterial osteitis (NBO) remain not well understood owing to their much lower incidences. This study is aimed at summarizing similarities and differences between clavicular BO and
Nan Jiang +4 more
doaj +1 more source
NBO 6.0: Natural bond orbital analysis program [PDF]
Journal of Computational Chemistry, 2013 We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel “link‐free” interactivity with host electronic structure systems, improved search algorithms and labeling conventions for a broader range of chemical species, and new analysis options that significantly extend the ...
Eric D. Glendening +2 more
openaire +2 more sources
Journal of Vector Borne DiseasesBackground & objectives: The human blood parasite Leishmania donovani causes visceral leishmaniasis or grayish discoloration of the skin (black fever/kala-azar). Antitumor drugs such as daunorubicin and etoposide can help to treat such diseases.
Afnan Mohammed Shakoori +4 more
doaj +1 more source
Macedonian Journal of Chemistry and Chemical Engineering, 2017 Theoretical and experimental FT-IR and FT-Raman vibrational spectral analysis of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione have been recorded in the region 4000-400 cm-1 and 4000-100 cm-1 insolid phase.
Haitham AlRabiah +6 more
doaj +1 more source
Computed Structures, Torsional Scans and NBOs
, 2023 -Transition state and minimized structures-Torsional scan data and raw data tables-Natural bond orbital cube files and formatted Gaussian checkpoint file for NBO ...
openaire +1 more source
The role of non-covalent interactions in the solvation dynamics of metronidazole in water: A theoretical study [PDF]
Journal of the Serbian Chemical SocietyMetronidazole, the medicine with the brand name Flagyl, is used to treat the gastrointestinal infection and the activity against anaerobic bacteria like protozoa.
Kumar Sumit +3 more
doaj +1 more source
Cumhuriyet Science Journal, 2017 This work dealt with theinvestigation of the methyl 9H-pyrido[3,4-b]indole-3-carboxylate (Basiccompound) and its C1-substituted derivatives to search for the best substituentgroup that enhances the chemical reactivity behavior of the Basic compound ...
Mustafa Elik, Goncagül Serdaroğlu
doaj +1 more source