Results 91 to 100 of about 230,876 (232)

High-performance hydrogen energy generation via innovative metal-organic framework catalysts and integrated system design

Scientific Reports
Hydrogen energy generation faces challenges in efficiency and economic viability due to reliance on scarce noble metal catalysts. This study aimed to develop platinum-doped nickel-iron metal-organic framework (Pt-NiFe-MOF) catalysts with controlled metal
Kenzhebatyr Zh. Bekmyrza, Kairat A. Kuterbekov, Asset M. Kabyshev, Marzhan M. Kubenova, Aliya A. Baratova, Nursultan Aidarbekov, Mesfin Diro Chaka, Natei Ermias Benti   +7 more
doaj   +1 more source

On Low-Barrier Hydrogen Bonds and Enzyme Catalysis [PDF]

Science, 1995
A, Warshel, A, Papazyan, P A, Kollman
openaire   +2 more sources

Mechanisms of glycine formation in cold interstellar media: a theoretical study

Royal Society Open Science
The possibility of the formation of glycine (Gly) from fundamental gas molecules in cold interstellar media was studied using quantum chemical methods, transition state theory and microcanonical molecular dynamics simulations with surface hopping ...
Pannipa Panajapo, Parichart Suwannakham, Phorntep Promma, Kritsana Sagarik   +3 more
doaj   +1 more source

A theoretical study on the electronic structure of PYP chromophore in low barrier hydrogen bonding model [PDF]

, 2013
Kenji Hirano, Hirofumi Sato
openalex   +1 more source

A New Low-Barrier Hydrogen Bond System: Free-Base Corrole Anion [PDF]

, 2023
Arup Tarai, Jyoti Prakash Mallick, Pranjali Singh, Jeanet Conradie, Sanjib Kar, Abhik Ghosh   +5 more
openalex   +1 more source

Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces

, 1998
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces.
A. I. Shkrebtii, A. Oshiyama, A. Ramstad, A. Vittadini, A. Vittadini, B. Hammer, B. S. Swartzentruber, C. C. Umbach, C. J. Wu, C. J. Wu, C. J. Wu, D. J. Chadi, D. J. Chadi, D. R. Hamann, E. L. Bullock, E. Pehlke, E. Pehlke, E. Pehlke, F. Liu, F. Stucki, G. P. Kochanski, H. J. Monkhorst, H. Over, J. Da̧browski, J. E. Griffith, J. E. Northrup, J. E. Northrup, J. E. Vasek, J. H. G. Owen, J. H. G. Owen, J. H. G. Owen, J. J. de Miguel, J. P. Perdew, K. W. Kolasinski, M. B. Raschke, M. Bockstedte, M. Fuchs, M. Horn-von Hoegen, M. Lagally, M. R. Radeke, M. R. Radeke, N. Moll, O. L. Alerhand, O. L. Alerhand, P. Bogusłaswki, P. Bratu, P. Bratu, P. E. Wierenga, P. Kratzer, P. Kratzer, P. Kratzer, P. Krüger, P. Nachtigall, P. Nachtigall, P. Nachtigall, R. A. Wolkow, R. E. Schlier, R. J. Hamers, R. M. Tromp, S. Clarke, S. Pai, T. W. Poon, U. Höfer, W. Brenig, X. Tong, Y. W. Mo, Z. Jing, Z. Jing   +67 more
core   +1 more source

The Influence of the Structure of Organochlorine Compounds on Their Decomposition Process in a Dielectric Barrier Discharge

Reactions
The decomposition efficiency of C2HCl3 and CHCl3 in a barrier discharge is very different, even though these compounds differ little in chemical composition. In both compounds, there are three chlorine atoms and one hydrogen atom.
Bogdan Ulejczyk
doaj   +1 more source

A Low-barrier Hydrogen Bond Between Histidine of Secreted Phospholipase A2 and a Transition State Analog Inhibitor [PDF]

, 2003
Ming Poi, John Tomaszewski, Chunhua Yuan, Christopher A. Dunlap, Niels H. Andersen, Michael H. Gelb, Ming‐Daw Tsai   +6 more
openalex   +1 more source

Novel fungal metabolites as dual cholinesterase inhibitors: A computational approach for Alzheimer's disease therapy.

PLoS ONE
Alzheimer's disease (AD), a progressive neurodegenerative disorder, is a major global health concern, affecting millions worldwide, with its prevalence expected to triple by 2050.
Md Habib Ullah Masum, Syed Mohammad Lokman, Rehana Parvin, Md Shahidur Rahman, Erfanul Haq Chowdhury, Kazi Chamonara, Salma Chowdhury, Ahmad Abdullah Mahdeen, Mst Mitu Khatun   +8 more
doaj   +1 more source

Parametrization of a reactive force field for aluminum hydride [PDF]

, 2009
A reactive force field, REAXFF, for aluminum hydride has been developed based on density functional theory (DFT) derived data. REAXFF_(AlH_3) is used to study the dynamics governing hydrogen desorption in AlH_3.
Goddard, William A., III, Kramer, Gert Jan, Ojwang, J. G. O., van Duin, Adri C. T., van Santen, Rutger A.   +4 more
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