Recent advances in computational predictions of NMR parameters for the structure elucidation of carbohydrates: methods and limitations
FV Toukach, VP Ananikov - Chemical Society Reviews, 2013 - pubs.rsc.org
All living systems are comprised of four fundamental classes of macromolecules–nucleic
acids, proteins, lipids, and carbohydrates (glycans). Glycans play a unique role of joining …
acids, proteins, lipids, and carbohydrates (glycans). Glycans play a unique role of joining …
Theoretical and experimental insights into the electrochemical mineralization mechanism of perfluorooctanoic acid
J Niu, H Lin, C Gong, X Sun - Environmental science & technology, 2013 - ACS Publications
The electrochemical mineralization mechanism of environmentally persistent
perfluorooctanoic acid (PFOA) at a Ce-doped modified porous nanocrystalline PbO2 film …
perfluorooctanoic acid (PFOA) at a Ce-doped modified porous nanocrystalline PbO2 film …
Fluoropropane sultone as an SEI-forming additive that outperforms vinylene carbonate
HM Jung, SH Park, J Jeon, Y Choi, S Yoon… - Journal of Materials …, 2013 - pubs.rsc.org
Vinylene carbonate (VC) has been the best performing solid electrolyte interphase (SEI)
additive for the current lithium-ion batteries (LIBs). However, it is also true that the current LIB …
additive for the current lithium-ion batteries (LIBs). However, it is also true that the current LIB …
Mechanistic studies of ammonia borane dehydrogenation
A Al-Kukhun, HT Hwang, A Varma - International journal of hydrogen …, 2013 - Elsevier
Ammonia borane (NH3BH3, AB) has received extensive attention as a potential hydrogen
storage medium, however hydrogen release mechanisms from AB are not well understood …
storage medium, however hydrogen release mechanisms from AB are not well understood …
Partial atomic charges and their impact on the free energy of solvation
JPM Jämbeck, F Mocci, AP Lyubartsev… - Journal of …, 2013 - Wiley Online Library
Free energies of solvation (ΔG) in water and n‐octanol have been computed for common
drug molecules by molecular dynamics simulations with an additive fixed‐charge force field …
drug molecules by molecular dynamics simulations with an additive fixed‐charge force field …
Role of metal ion in specific recognition of pyrophosphate ion under physiological conditions and hydrolysis of the phosphoester linkage by alkaline phosphatase
Complexes synthesized from Zn (II), Cu (II), and Cd (II), using a dipicolyl amine derivative
(L), showed unique specificity toward pyrophosphate ion (PPi or P4O74–) among all other …
(L), showed unique specificity toward pyrophosphate ion (PPi or P4O74–) among all other …
Synthesis, crystal structure and superoxide dismutase activity of two new bis (μ-acetato/μ-nitrato) bridged copper (II) complexes with N′-[phenyl (pyridin-2-yl) …
RN Patel, DK Patel, VP Sondhiya, KK Shukla… - Inorganica Chimica …, 2013 - Elsevier
Two homodinuclear copper (II) end-on bis (μ-acetato/μ-nitrato) bridged complexes with two
NNO donor ligands, viz.,[(L) Cu (μ-CH 3 COO) 2 Cu (L)](1) and [(L) Cu (μ-NO 3) 2 Cu …
NNO donor ligands, viz.,[(L) Cu (μ-CH 3 COO) 2 Cu (L)](1) and [(L) Cu (μ-NO 3) 2 Cu …
Investigation of the antioxidant properties of hyperjovinol A through its Cu (II) coordination ability
L Mammino - Journal of molecular modeling, 2013 - Springer
Abstract Hyperjovinol A (2-methyl-1-(2, 4, 6-trihydroxy-3-(3-hydroxy-3, 7-dimethyloct-6-enyl)
phen yl) propan-1-one) is an acylated phloroglucinol isolated from Hypericum Jovis and …
phen yl) propan-1-one) is an acylated phloroglucinol isolated from Hypericum Jovis and …
Nonlinear absorbing cationic iridium (III) complexes bearing benzothiazolylfluorene motif on the bipyridine (N∧ N) ligand: synthesis, photophysics and reverse …
Four new heteroleptic cationic Ir (III) complexes bearing benzothiazolylfluorene motif on the
bipyridine (N∧ N)(1 and 2) and phenylpyridine (C∧ N)(3 and 4) ligands are synthesized …
bipyridine (N∧ N)(1 and 2) and phenylpyridine (C∧ N)(3 and 4) ligands are synthesized …
Why do five-membered heterocyclic compounds sometimes not participate in polar Diels–Alder reactions?
The reactions of bicyclic enone (BCE, 1) with cyclopentadiene (Cp, 2) and the five-
membered heterocyclic compounds (FHCs) furan 3 and N-methyl pyrrole 4 for the …
membered heterocyclic compounds (FHCs) furan 3 and N-methyl pyrrole 4 for the …