Results 41 to 50 of about 240,874 (239)

Structural Relevance of Intramolecular H-Bonding in Ortho-Hydroxyaryl Schiff Bases: The Case of 3-(5-bromo-2-hydroxybenzylideneamino) Phenol

Molecules, 2021
A new Schiff base compound, 3-(5-bromo-2-hydroxybenzylideneamino)phenol (abbreviated as BHAP) was synthesized and characterized by 1H- and 13C- nuclear magnetic resonance and infrared spectroscopies.
İsa Sıdır, Yadigar Gülseven Sıdır, Sándor Góbi, Halil Berber, Rui Fausto   +4 more
doaj   +1 more source

Growth of (110) Diamond using pure Dicarbon [PDF]

, 2000
We use a density-functional based tight-binding method to study diamond growth steps by depositing dicarbon species onto a hydrogen-free diamond (110) surface.
A. Erdemir, A. Erdemir, A.N. Goyette, B.N. Davidson, C. Zuiker, C.J. Chu, D. Porezag, D. Zhou, D. Zhou, D.A. Horner, D.M. Gruen, D.R. Alfonso, G. Ciccotti, G. Jungnickel, G. Kern, H.-G. Busmann, J.-P. Ryckaert, J.M. Thjissen, J.W. Mintmire, L.-M. Peng, M. Elstner, M. Kaukonen, M. Kaukonen, M. Sternberg, Michael Sternberg, P. Keblinski, P.C. Redfern, R. M. Nieminen, R. Saito, S.C. Lim, T. Lin, Th. Frauenheim, Th. Frauenheim, Th. Köhler, V.L. Kuznetsov   +34 more
core   +2 more sources

An Ab Initio RRKM-Based Master Equation Study for Kinetics of OH-Initiated Oxidation of 2-Methyltetrahydrofuran and Its Implications in Kinetic Modeling

Energies, 2023
Cyclic ethers (CEs) can be promising future biofuel candidates. Most CEs possess physico-chemical and combustion indicators comparable to conventional fuels, making them suitable for internal combustion engines. This work computationally investigates the
Tam V.-T. Mai, Thanh Q. Bui, Nguyen Thi Ai Nhung, Phan Tu Quy, Krishna Prasad Shrestha, Fabian Mauss, Binod Raj Giri, Lam K. Huynh   +7 more
doaj   +1 more source

DOING THE LIMBO WITH A LOW BARRIER: HYDROGEN BONDING AND PROTON TRANSFER IN HYDROXYFORMYLFULVENE [PDF]

Proceedings of the 71st International Symposium on Molecular Spectroscopy, 2016
Zachary Vealey, Patrick H. Vaccaro, Deacon Nemchick   +2 more
openalex   +2 more sources

Crystal structure of a new phenyl(morpholino)methanethione derivative: 4-[(morpholin-4-yl)carbothioyl]benzoic acid

Acta Crystallographica Section E: Crystallographic Communications, 2020
4-[(Morpholin-4-yl)carbothioyl]benzoic acid, C12H13NO3S, a novel phenyl(morpholino)methanethione derivative, crystallizes in the monoclinic space group P21/n.
Finagnon Hyacinthe Agnimonhan, El-Eulmi Bendeif, Léon Ahoussi Akanni, Ahokannou Fernand Gbaguidi, Eddy Martin, Emmanuel Wenger, Claude Lecomte   +6 more
doaj   +1 more source

Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure

Scientific Reports, 2017
Studies of the structure of hydroxides under pressure using neutron diffraction reveal that the high concentration of hydrogen is distributed in a disordered network.
Romain Dupuis, Jorge S. Dolado, Magali Benoit, Jose Surga, Andrés Ayuela   +4 more
doaj   +1 more source

Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals [PDF]

, 2015
In traditional molecular mechanics force fields, intramolecular non-bonded interactions are modelled as intermolecular interactions, and the form of the torsion potential is based on the conformational profiles of small organic molecules.
Galek, P, Price, SL, Uzoh, OG
core   +1 more source

Understanding adsorption of hydrogen atoms on graphene [PDF]

, 2008
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory.
Cooper D. L., Gian Franco Tantardini, Hartquist T. W., Ole Martin Løvvik, Pauling L., Rocco Martinazzo, Simone Casolo   +6 more
core   +2 more sources

Potential Energy Surface for H_2 Dissociation over Pd(100)

, 1995
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are identified which have a
A. Gross, A. Gross, A. Gross, B. Hammer, B. Hammer, B. Hammer, B. Hammer, B. Hammer, B. I. Lundqvist, Ch. Resch, E. Zaremba, G. Comsa, G. R. Darling, G. R. Darling, J. A. White, J. A. White, J. Harris, J. Harris, J. P. Perdew, J.-Y. Saillard, K. D. Rendulic, K. D. Rendulic, L. Fan, L. Schröter, L. Schröter, L. Schröter, L. Schröter, L. Schröter, M. H. Cohen, M. Scheffler, P. Alnot, P. J. Feibelman, R. Hoffmann, R. J. Behm, S. Wilke, S. Wilke, S. Wilke, St. J. Dixon-Warren   +37 more
core   +1 more source

Very Strong Hydrogen Bond in Nitrophthalic Cocrystals

Molecules
This work presents the studies of a very strong hydrogen bond (VSHB) in biologically active phthalic acids. Research on VSHB comes topical due to its participation in many biological processes.
Kinga Jóźwiak, Aneta Jezierska, Jarosław J. Panek, Andrzej Kochel, Barbara Łydżba-Kopczyńska, Aleksander Filarowski   +5 more
doaj   +1 more source