Search Results - "Prosmiti, Rita"

Confining He Atoms in Diverse Ice-Phases: Examining the Stability of He Hydrate Crystals through DFT Approaches by Yanes-Rodríguez, Raquel, Prosmiti, Rita

“…In the realm of solid water hydrostructures, helium atoms have a tendency to occupy the interstitial spaces formed within the crystal lattice of ice…”
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Microsolvation of a Proton by Ar Atoms: Structures and Energetics of ArnH+ Clusters by Montes de Oca-Estévez, María Judit, Prosmiti, Rita

“…We present a computational investigation on the structural arrangements and energetic stabilities of small-size protonated argon clusters, Ar nH +. Using…”
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A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters by Rodríguez-Segundo, Raúl, Arismendi-Arrieta, Daniel J, Prosmiti, Rita

“…Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a direct impact on research fields, such as chemistry, climate, biology,…”
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Computational molecular dynamics simulations of cationic alkali dimers solvated in He clusters: the Li2+ case by Yanes-Rodríguez, Raquel, Rodríguez-Segundo, Raúl, Villarreal, Pablo, Prosmiti, Rita

“…The structures and energetics of Li 2 + -doped He clusters have been determined by means of evolutionary programming optimizations and classical molecular…”
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Automated learning data-driven potential models for spectroscopic characterization of astrophysical interest noble gas-containing NgH2+ molecules by de Oca-Estévez, María Judit Montes, Prosmiti, Rita

“…The choice of a proper machine learning (ML) algorithm for constructing potential energy surface (PES) models has become a crucial tool in the fields of…”
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Computational Characterization of Astrophysical Species: The Case of Noble Gas Hydride Cations by Montes de Oca-Estévez, María Judit, Prosmiti, Rita

“…Theoretical-computational studies together with recent astronomical observations have shown that under extreme conditions in the interstellar medium (ISM),…”
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Quantum effects on the stability of the He 5 I 2 van der Waals conformers by Valdés, Álvaro, Prosmiti, Rita

“…We present 15-dimensional quantum multiconfiguration time-dependent Hartree calculations of the vibrational levels of the He I van der Waals (vdW) complex…”
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The smallest proton-bound dimer H 5: theoretical progress by Prosmiti, Rita, Valdés, Álvaro

“…The protonated hydrogen dimer, H 5 + , is the smallest system including proton transfer, and has been of long-standing interest since its first laboratory…”
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Unraveling the Origin of Symmetry Breaking in H2 O@C60 Endofullerene Through Quantum Computations by Carrillo-Bohórquez, Orlando, Valdés, Álvaro, Prosmiti, Rita

“…We explore the origin of the anomalous splitting of the 101 levels reported experimentally for the H2 O@C60 endofullerene, in order to give some insight about…”
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Confining CO 2 inside sI clathrate-hydrates: The impact of the CO 2 -water interaction on quantized dynamics by Valdés, Álvaro, Cabrera-Ramírez, Adriana, Prosmiti, Rita

“…We report new results on the translational-rotational (T-R) states of the CO molecule inside the sI clathrate-hydrate cages. We adopted the multiconfiguration…”
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Computational Energy Spectra of the H 2 O@C 70 Endofullerene by Carrillo-Bohórquez, Orlando, Valdés, Álvaro, Prosmiti, Rita

“…A water molecule confined inside the C fullerene was quantum-mechanically described using a computational approach within the MCTDH framework. Such procedure…”
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Vibrational Calculations of Higher-Order Weakly Bound Complexes: The He 3,4 I 2 Cases by Valdés, Álvaro, Prosmiti, Rita

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Preferential stabilization of HeI 2 van der Waals isomers: the effect of energetics and temperature by Valdés, Álvaro, Prosmiti, Rita

“…The populations of the two different HeI 2 conformers (linear and T-shaped) were calculated as a function of temperature using a simple thermodynamic model and…”
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Quantum effects on the stability of the He5I2 van der Waals conformers by Valdés, Álvaro, Prosmiti, Rita

“…We present 15‐dimensional quantum multiconfiguration time‐dependent Hartree calculations of the vibrational levels of the He5I2 van der Waals (vdW) complex…”
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Quantum computations on a new neural network potential for the proton-bound noble-gas Ar 2 H + complex: Isotopic effects by Oca-Estévez, María Judit Montes de, Valdés, Álvaro, Koner, Debasish, González-Lezana, Tomás, Prosmiti, Rita

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The smallest proton-bound dimer H5+: theoretical progress by Prosmiti, Rita, Valdés, Álvaro

“…The protonated hydrogen dimer, H 5 + , is the smallest system including proton transfer, and has been of long-standing interest since its first laboratory…”
Get full text

The smallest proton-bound dimer H 5 + : theoretical progress by Prosmiti, Rita, Valdés, Álvaro

“…The protonated hydrogen dimer, H , is the smallest system including proton transfer, and has been of long-standing interest since its first laboratory…”
Get full text

Unraveling the Origin of Symmetry Breaking in H 2 O@C 60 Endofullerene Through Quantum Computations by Carrillo-Bohórquez, Orlando, Valdés, Álvaro, Prosmiti, Rita

“…We explore the origin of the anomalous splitting of the 1 levels reported experimentally for the H O@C endofullerene, in order to give some insight about the…”
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Computational molecular dynamics simulations of cationic alkali dimers solvated in He clusters: the Li$$_2^+$$ case by Yanes-Rodríguez, Raquel, Rodríguez-Segundo, Raúl, Villarreal, Pablo, Prosmiti, Rita

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Theoretical Study of Cationic Alkali Dimers Interacting with He: Li2 +–He and Na2 +–He van der Waals Complexes by Alharzali, Nissrin, Berriche, Hamid, Villarreal, Pablo, Prosmiti, Rita

“…We present a theoretical study on the potential energy surface and bound states of He–A2 + complexes, where A is one of the alkali Li or Na atoms. The…”
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