scholarly journals Computational Study of CO2 Reduction Catalyzed by Iron(I) Complex at Different Spin States: Cooperativity of Hydrogen Bonding and Auxiliary Group Effect

ACS Omega ◽  
2021 ◽  
Author(s):  
Yazhou Li ◽  
Xuhui Lin ◽  
Fang Ma ◽  
Yirong Mo
Keyword(s):  
Hydrogen Bonding ◽  
Computational Study ◽  
Co2 Reduction ◽  
Spin States ◽  
Group Effect

Carbon nitride derivatives as photocatalysts for the CO2 reduction reaction: computational study

2021 ◽  
Vol 23 (5) ◽  
pp. 3401-3406
Author(s):  
Siru Li ◽  
Yu Tian ◽  
Likai Yan ◽  
Zhongmin Su
Keyword(s):  
Carbon Nitride ◽  
Computational Study ◽  
Co2 Reduction ◽  
Environmental Problems ◽  
Reduction Reaction ◽  
Photocatalytic Reduction ◽  
Energy Crisis ◽  
Promising Strategy ◽  
Co2 Reduction Reaction

Photocatalytic reduction of CO2 to hydrocarbons is considered to be a promising strategy to solve the energy crisis and environmental problems.

scholarly journals Hydrogen bonding between ethynyl aromates and triethylamine: IR spectroscopic and computational study

2019 ◽  
Vol 209 ◽  
pp. 288-294 ◽  
Author(s):  
Danijela Bakarić ◽  
Josipa Alerić ◽  
Tijana Parlić-Risović ◽  
Jens Spanget-Larsen
Keyword(s):  
Hydrogen Bonding ◽  
Computational Study ◽  
Ir Spectroscopic

scholarly journals A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

2017 ◽  
Vol 19 (5) ◽  
pp. 4030-4040 ◽  
Author(s):  
Luca Grisanti ◽  
Dorothea Pinotsi ◽  
Ralph Gebauer ◽  
Gabriele S. Kaminski Schierle ◽  
Ali A. Hassanali
Keyword(s):  
Optical Properties ◽  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Crystal Structures ◽  
Amyloid Fibrils ◽  
Computational Study ◽  
Model Systems ◽  
Hydrogen Bonding Interactions ◽  
Model Crystal ◽  
Different Types

Different types of hydrogen bonding interactions that occur in amyloids model systems and molecular factors that control the susceptibility of the protons to undergo proton transfer and how this couples to the optical properties.

scholarly journals Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5853
Author(s):  
Sulejman Skoko ◽  
Matteo Ambrosetti ◽  
Tommaso Giovannini ◽  
Chiara Cappelli
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Force Field ◽  
Absorption Spectra ◽  
Computational Study ◽  
Md Simulations ◽  
Quantum Mechanical ◽  
Hydrogen Bonding Interactions

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.

Computational Study of Photocatalytic CO2 Reduction by a Ni(II) Complex Bearing an S2N2-Type Ligand

2020 ◽  
Vol 39 (8) ◽  
pp. 1176-1186
Author(s):  
Beibei Zhang ◽  
Suyu Yang ◽  
Xiaofan Zheng ◽  
Yi-wen Ju ◽  
Bo-Zhen Chen
Keyword(s):  
Computational Study ◽  
Co2 Reduction

Hydrogen-Bonding Interactions of (CF3)3CH and (CF3)3C−in the Gas Phase. An Experimental (FT-ICR) and Computational Study

2009 ◽  
Vol 113 (23) ◽  
pp. 6422-6429 ◽  
Author(s):  
Andrés Guerrero ◽  
Rebeca Herrero ◽  
Juan Z. Dávalos ◽  
Ivar Koppel ◽  
José-Luis M. Abboud ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Gas Phase ◽  
Computational Study ◽  
Hydrogen Bonding Interactions ◽  
Ft Icr
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