<i>Ab initio</i>
 study of temperature- and laser-induced phase transitions in 
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Krylow, Sergej; Garcia, Martín E.

doi:10.1103/physrevb.100.224101

Cited by 3 publications

(2 citation statements)

References 43 publications

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“…In the first step of our computational investigation, we have performed static nudged elastic band (NEB) calculations of the reaction step which determines the stereochemistry of the product, see Figure 2 a. This approach has been used many times in literature to compute the energy barrier of reactions [ 62 , 63 , 64 , 65 , 66 , 67 ]. Based on optimized structures of the educts and the product, a minimal energy path between these two is constructed.…”

Section: Resultsmentioning

confidence: 99%

Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence

Weiß

Brehm

2020

Molecules

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We present a computational study on the enantioselectivity of organocatalytic proline-catalyzed aldol reactions between aldehydes in dimethylformamide (DMF). To explore the free energy surface of the reaction, we apply two-dimensional metadynamics on top of ab initio molecular dynamics (AIMD) simulations with explicit solvent description on the DFT level of theory. We avoid unwanted side reactions by utilizing our newly developed hybrid AIMD (HyAIMD) simulation scheme, which adds a simple force field to the AIMD simulation to prevent unwanted bond breaking and formation. Our condensed phase simulation results are able to nicely reproduce the experimental findings, including the main stereoisomer that is formed, and give a correct qualitative prediction of the change in syn:anti product ratio with different substituents. Furthermore, we give a microscopic explanation for the selectivity. We show that both the explicit description of the solvent and the inclusion of entropic effects are vital to a good outcome—metadynamics simulations in vacuum and static nudged elastic band (NEB) calculations yield significantly worse predictions when compared to the experiment. The approach described here can be applied to a plethora of other enantioselective or organocatalytic reactions, enabling us to tune the catalyst or determine the solvent with the highest stereoselectivity.

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Section: Resultsmentioning

confidence: 99%

Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence

Weiß

Brehm

2020

Molecules

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“…Joseph Muscat et al [ 98 ] studied the

elastic properties, compressibility, and phase transitions of various polymorphisms with the first principles. Sergej Krylow and Martin E. Garcia [ 99 ] studied the phase transition of

at different temperatures and that was laser-induced by the atomic starting point. Some research on the infrastructure of crystals is important for guidance and reference.…”

Section: Dft Calculationmentioning

confidence: 99%

TiO2 Gas Sensors Combining Experimental and DFT Calculations: A Review

et al. 2022

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Gas sensors play an irreplaceable role in industry and life. Different types of gas sensors, including metal-oxide sensors, are developed for different scenarios. Titanium dioxide is widely used in dyes, photocatalysis, and other fields by virtue of its nontoxic and nonhazardous properties, and excellent performance. Additionally, researchers are continuously exploring applications in other fields, such as gas sensors and batteries. The preparation methods include deposition, magnetron sputtering, and electrostatic spinning. As researchers continue to study sensors with the help of modern computers, microcosm simulations have been implemented, opening up new possibilities for research. The combination of simulation and calculation will help us to better grasp the reaction mechanisms, improve the design of gas sensor materials, and better respond to different gas environments. In this paper, the experimental and computational aspects of are reviewed, and the future research directions are described.

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Dimensional constraints favour high temperature anatase phase stability in TiO2 nanorods

Shukla

Angappane

2022

Applied Surface Science

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Ab initio study of temperature- and laser-induced phase transitions in TiO2

Cited by 3 publications

References 43 publications

Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence

Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence

TiO2 Gas Sensors Combining Experimental and DFT Calculations: A Review

Dimensional constraints favour high temperature anatase phase stability in TiO2 nanorods

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