Stacking and spreading interaction in N-heteroaromatic systems
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This thesis introduces modern computational approaches for quantifying and analyzing both intra- and intermolecular interactions. An original formalism to quantify intramolecular interactions ab initio is first introduced. Inspired from intermolecular Symm ...
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed calculations on the h ...
C-60 does not have "superaromatic'' or even aromatic character, but is a spherically pi antiaromatic and enormously strained species. This explains its very large and positive heat of formation (610 +/- 30 kcal mol(-1)). The pi electron character of C-60 w ...
Cation-pi interactions such as Lys(+)-Trp, are highly abundant structural motifs in proteins. Both, experimental and theoretical studies of small prototypical gas phase systems, H(+)Trp, H(+)Trp center dot(H2O)(n) and H+ Gly-Trp, indicate such an arrangeme ...
The potential energy surfaces of the desulfinylation of prop-2-enesulfinic acid (13) in CH2Cl2 solution at -15 degrees C have been explored by quantum calculations and analyzed with kinetic data obtained for the reaction in absence or presence of additives ...
A series of lanthanide complexes [LnClx(bpy)y(H2O)z]Cl3-x(H2O)n(EtOH)m (Ln ) Eu, Gd, Tb; x ) 1, 2; y ) 1, 2; z ) 2-4) with different numbers of 2,2′-bipyridine (bpy), chloride ions, and water molecules in the inner coordination sphere were synthesized and ...
A series of fluorescent imidazolium-based salts contg. the cation [AnCH2MeIm]+ (in which An=anthracene and Im=the imidazolium cation) with Cl-, BF4-, PF6-, SO3CF3-, [N(CN)2]-, [N(SO2CF3)2]-, or PhBF3- anions have been prepd. and characterized. X-ray diffra ...
The reaction of the anticancer compound (eta(6)-benzene)Ru(en)(OH2) (1) toward the nucleobases guanine, adenine, and cytosine is studied computationally using DFT/BP86 calculations. The aqua leaving group of such compounds is known to undergo ligand ...
The invention relates to methods of generating templates for a nucleic acid sequencing reaction which comprise: providing at least one double-stranded nucleic acid molecule, wherein both strands of the double-stranded nucleic acid molecule are attached to ...
Taking a a turn. Short tripeptides that form stable ß turns in water are remarkably stable against chemical and thermal degradation. Terminal cation-π interactions lead to stabilization of these turns that are formed independently of sequence. ...