Results 41 to 50 of about 822,424 (341)
Bis(dimethylammonium) 2,5-dihydroxybenzene-1,4-disulfonate
Acta Crystallographica Section E, 2012 In the crystal of the title salt, 2C2H8N+·C6H4O8S22−, the anion lies on a center of inversion. The dimethylammonium cation forms one N—H...O hydrogen bond and another bifurcated N—H...O hydrogen bond.
Shan Gao, Seik Weng Ng
doaj +1 more source
(E)-4-Hydroxy-N′-(2-hydroxy-4-methoxybenzylidene)benzohydrazide monohydrate
Acta Crystallographica Section E, 2009 The Schiff base molecule of the title compound, C15H14N2O4·H2O, adopts a trans configuration with respect to the C=N double bond; the Schiff base itself is almost planar (r.m.s. deviation for all non-H atoms = 0.040 Å).
Nooraziah Mohd Lair +2 more
doaj +1 more source
Explicit treatment of hydrogen bonds in the Universal Force Field: validation and application for Metal-Organic Frameworks, hydrates and host-guest complexes [PDF]
, 2017 A straightforward means to include explicit hydrogen bonds within the Universal Force Field is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an explicit bond with negligible bond order, thus maintaining the structural integrity of the H-bonded complexes and ...
arxiv +1 more source
Structural and dynamic properties of SPC/E water
, 2010 I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model.
Eisenberg, M. G. Campo
core +2 more sources
Physics and chemistry of hydrogen in the vacancies of semiconductors [PDF]
, 2003 Hydrogen is well known to cause electrical passivation of lattice vacancies in semiconductors. This effect follows from the chemical passivation of the dangling bonds.
A. Fara +34 more
core +1 more source
Beilstein Journal of Organic Chemistry, 2013 Activation of the C–F bond of benzylic fluorides was achieved using 1,1,1-tris(hydroxymethyl)propane (2) as a hydrogen bond-donating agent. Investigations demonstrated that hydrogen bond-donating solvents are promoting the activation and hydrogen bond ...
Pier Alexandre Champagne +3 more
doaj +1 more source
2-[(4-Methylbenzoyl)hydrazono]propionic acid monohydrate
Acta Crystallographica Section E, 2009 In the title compound, C11H12N2O3·H2O, the water molecule is a hydrogen-bond donor to the double-bond amide and the carbonyl O atoms of two acid molecules; it is also a hydrogen-bond acceptor to the acid –OH and amide –NH– groups ...
Seik Weng Ng, Kong Mun Lo, Hon Wee Wong
doaj +1 more source
A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water [PDF]
, 2017 It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise additivity, meaning they cannot account for these 3-body and higher cooperative effects.
arxiv +1 more source
Quasi-one-dimensional hydrogen bonding in nanoconfined ice [PDF]
arXiv, 2023 The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules, resulting in properties significantly different from bulk water.
arxiv
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia [PDF]
, 2003 The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without resorting to ...
Boese, A. Daniel +3 more
core +2 more sources