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Atomistic Simulations

As seen in: Royal Society of Chemistry, Physical Review B
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Articles by Atomistic Simulations

Methyl formate synthesis via S $$\mathrm {_N}$$ N Acyl esterification on interstellar ice mantles - Journal of Molecular Modeling

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By Departamento de Físico-Química, Universidad de Concepcion, Atomistic Simulations
| link.springer.com
Abstract Methyl formate (MF) has been detected in several interstellar environments, but whether or not the formation of this molecule takes place in the gas phase or on the ices of interstellar grains is still unclear. In this study, we explore the synthesis of methyl formate through the nucleophilic acyl substitution (S\(_{\text {N}}\)Acyl) reaction between methanol (CH\(_{3}\)OH) and formic acid (HCOOH) on amorphous solid water, which is the main component of interstellar ice mantles.
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Efficient machine learning approach for accurate free-energy profiles and kinetic rates

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By Timothee Devergne, Institut de Minéralogie, Atomistic Simulations
| Physical Review B
The computational exploration of reactive processes is challenging due to the requirement of thorough sampling across the free energy landscape using accurate ab initio methods. To address these constraints, machine learning potentials are employed, yet their training for this kind of problem is still a laborious and tedious task.
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Structure and polymerization of liquid sulfur across the λ-transition

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By Manyi Yang, Michele Parrinello, Atomistic Simulations, Enrico Trizio
| Royal Society of Chemistry Verified
Structure and polymerization of liquid sulfur across the λ-transition† The anomalous λ-transition of liquid sulfur, which is supposed to be related to the transformation of eight-membered sulfur rings into long polymeric chains, has attracted considerable attention. However, a detailed description of the underlying dynamical polymerization process is still missing.
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