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CO2 inside sI clathrate-like cages: Automated construction of neural network/machine learned guest–host potential and quantum spectra computations

The Journal of chemical physics, 2024-05, Vol.160 (18)

2024

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Quantum effects on the stability of the He5I2 van der Waals conformers

Journal of computational chemistry, 2019-09, Vol.40 (25), p.2200-2206

2019

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The smallest proton-bound dimer H 5 + : theoretical progress

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2019-09, Vol.377 (2154), p.20180396

2019

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Encapsulation of a Water Molecule inside C 60 Fullerene: The Impact of Confinement on Quantum Features

Journal of chemical theory and computation, 2021-09, Vol.17 (9), p.5839-5848

2021

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Temperature Dependence of HeBr2 Isomers’ Stability through Rovibrational Multiconfiguration Time-Dependent Hartree Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (47), p.9458-9464

2016

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Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features

Journal of chemical theory and computation, 2021-09, Vol.17 (9), p.5839-5848

2021

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Vibrational Calculations of Higher-Order Weakly Bound Complexes: The He3,4I2 Cases

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-12, Vol.119 (51), p.12736-12741

2015

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Confining CO2 inside sI clathrate‐hydrates: The impact of the CO2–water interaction on quantized dynamics

Journal of computational chemistry, 2023-06, Vol.44 (17), p.1587-1598

2023

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Quantum computations on a new neural network potential for the proton-bound noble-gas Ar2H+ complex: Isotopic effects

Chemical physics letters, 2024-12, Vol.856, Article 141641

2024

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A kernel-based machine learning potential and quantum vibrational state analysis of the cationic Ar hydride (ArH)

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (8), p.76-771

2024

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A Systematic Protocol for Benchmarking Guest–Host Interactions by First‐Principles Computations: Capturing CO2 in Clathrate Hydrates

Chemistry : a European journal, 2018-07, Vol.24 (37), p.9353-9363

2018

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Computational Energy Spectra of the H2O@C70 Endofullerene

Chemphyschem, 2023-12, Vol.24 (23), p.n/a

2023

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Unraveling the Origin of Symmetry Breaking in H2O@C60 Endofullerene Through Quantum Computations

Chemphyschem, 2022-05, Vol.23 (9), p.n/a

2022

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Fully Coupled Quantum Treatment of Nanoconfined Systems: A Water Molecule inside a Fullerene C 60

Journal of chemical theory and computation, 2018-12, Vol.14 (12), p.6521-6531

2018

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An ab Initio Study of the E 3Πg State of the Iodine Molecule

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (9), p.2366-2370

2012

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Preferential stabilization of HeI2 van der Waals isomers: the effect of energetics and temperature

2017-01

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Fully Coupled Quantum Treatment of Nanoconfined Systems: A Water Molecule inside a Fullerene C60

Journal of chemical theory and computation, 2018-12, Vol.14 (12), p.6521-6531

2018

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Quantum Dynamics of Carbon Dioxide Encapsulated in the Cages of the sI Clathrate Hydrate: Structural Guest Distributions and Cage Occupation

Journal of physical chemistry. C, 2015-02, Vol.119 (8), p.3945-3956

2015

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Theoretical predictions on the role of the internal H3+ rotation in the IR spectra of the H5+ and D5+ cations

Physical chemistry chemical physics : PCCP, 2014-04, Vol.16 (13), p.6217-6224

2014

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Quantum vibrational dynamics of the Ar2ICl cluster

The European physical journal. D, Atomic, molecular, and optical physics, 2016-03, Vol.70 (3), Article 51

2016

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Effect of preoperative potassium iodide administration on Graves’ disease surgery: a propensity score analysis

The American journal of surgery, 2021-11, Vol.222 (5), p.959-963

2021

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Vibrational dynamics of the H5(+) and its isotopologues from multiconfiguration time-dependent Hartree calculations

The Journal of chemical physics, 2012-12, Vol.137 (21), p.214308-214308

2012

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Intermolecular Ab Initio Potential and Spectroscopy of the Ground State of HeI2 Complex Revisited

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-05, Vol.113 (19), p.5754-5762

2009

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Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches

Chemphyschem, 2021-02, Vol.22 (4), p.359-369

2021

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Quantum-dynamics study of the H5+ cluster: full dimensional benchmark results on its vibrational states

The Journal of chemical physics, 2012-03, Vol.136 (10), p.104302-104302

2012

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CO2 inside sI clathrate-like cages: Automated construction of neural network/machine learned guest–host potential and quantum spectra computations

Quantum effects on the stability of the He5I2 van der Waals conformers

The smallest proton-bound dimer H 5 + : theoretical progress

Encapsulation of a Water Molecule inside C 60 Fullerene: The Impact of Confinement on Quantum Features

Temperature Dependence of HeBr2 Isomers’ Stability through Rovibrational Multiconfiguration Time-Dependent Hartree Calculations

Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features

Vibrational Calculations of Higher-Order Weakly Bound Complexes: The He3,4I2 Cases

Confining CO2 inside sI clathrate‐hydrates: The impact of the CO2–water interaction on quantized dynamics

Quantum computations on a new neural network potential for the proton-bound noble-gas Ar2H+ complex: Isotopic effects

A kernel-based machine learning potential and quantum vibrational state analysis of the cationic Ar hydride (ArH)

A Systematic Protocol for Benchmarking Guest–Host Interactions by First‐Principles Computations: Capturing CO2 in Clathrate Hydrates

Computational Energy Spectra of the H2O@C70 Endofullerene

Unraveling the Origin of Symmetry Breaking in H2O@C60 Endofullerene Through Quantum Computations

Fully Coupled Quantum Treatment of Nanoconfined Systems: A Water Molecule inside a Fullerene C 60

An ab Initio Study of the E 3Πg State of the Iodine Molecule

Preferential stabilization of HeI2 van der Waals isomers: the effect of energetics and temperature

Fully Coupled Quantum Treatment of Nanoconfined Systems: A Water Molecule inside a Fullerene C60

Quantum Dynamics of Carbon Dioxide Encapsulated in the Cages of the sI Clathrate Hydrate: Structural Guest Distributions and Cage Occupation

Theoretical predictions on the role of the internal H3+ rotation in the IR spectra of the H5+ and D5+ cations

Quantum vibrational dynamics of the Ar2ICl cluster

Effect of preoperative potassium iodide administration on Graves’ disease surgery: a propensity score analysis

Vibrational dynamics of the H5(+) and its isotopologues from multiconfiguration time-dependent Hartree calculations

Intermolecular Ab Initio Potential and Spectroscopy of the Ground State of HeI2 Complex Revisited

Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches

Quantum-dynamics study of the H5+ cluster: full dimensional benchmark results on its vibrational states

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