Works (4)
Updated: July 5th, 2023 15:57
2006 journal article
Deprotonation of solvated formic acid: Car-Parrinello and metadynamics simulations
JOURNAL OF PHYSICAL CHEMISTRY B, 110(5), 2325–2331.
MeSH headings : Computational Biology; Computer Simulation; Formates / chemistry; Hydrogen / chemistry; Models, Molecular; Oxygen / chemistry; Protons; Solvents / chemistry; Thermodynamics; Time Factors
TL;DR:
The microscopics of deprotonation and reprotonation of formic acid reveal the key role played by nearby water molecules in catalyzing the reactions, and reveal barriers similar to that obtained with the constrained free-energy calculation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2005 journal article
Exploring intramolecular reactions in complex systems with metadynamics: The case of the malonate anions
JOURNAL OF PHYSICAL CHEMISTRY A, 109(34), 7682–7687.
TL;DR:
For both malonates, new isomers (keto and enol structures) characterized by CO(2) rotations and intramolecular proton transfers characterize the keto-enol tautomerism that takes place both in the monoanion and dianion.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2005 journal article
New and exotic self-organized patterns for modulated nanoscale systems
NANO LETTERS, 5(2), 389–395.
MeSH headings : Computer Simulation; Crystallization / methods; Models, Chemical; Models, Molecular; Molecular Conformation; Nanostructures / analysis; Nanostructures / chemistry; Nanostructures / ultrastructure; Nanotechnology / methods; Phase Transition
TL;DR:
This work has generated a variety of new and exotic patterns, which represent either metastable or glassy states of modulated systems, as a compromise between the required equilibrium modulation period and the strain resulting from topologically constrained trajectories in phase space that effectively preclude the equilibrium configuration.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2005 journal article
Self-assembled patterns and strain-induced instabilities for modulated systems
PHYSICAL REVIEW E, 72(2).
TL;DR:
The domains and instabilities that form in modulated systems are analyzed, and it is shown that a large variety of patterns--based on long-lived metastable or glassy states--may be formed as a compromise between the required equilibrium modulation period and the strain present in the system.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(Web of Science)
Source: Web Of Science
Added: August 6, 2018