initial value representation Latest Research Papers

On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules

The Journal of Chemical Physics ◽

10.1063/5.0075220 ◽

2021 ◽

Vol 155 (23) ◽

pp. 234102

Author(s):

Giacomo Botti ◽

Michele Ceotto ◽

Riccardo Conte

Keyword(s):

Molecular Dynamics ◽

Vibrational Spectroscopy ◽

Initial Value ◽

Initial Value Representation ◽

Value Representation

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Erratum: “Semiclassical initial value representation: From Møller to Miller” [J. Chem. Phys. 153, 174102 (2020)]

The Journal of Chemical Physics ◽

10.1063/5.0063094 ◽

2021 ◽

Vol 155 (5) ◽

pp. 059901

Author(s):

L. Bonnet

Keyword(s):

Chem Phys ◽

Initial Value ◽

Initial Value Representation ◽

Value Representation

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Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical initial value representation molecular dynamics

The Journal of Chemical Physics ◽

10.1063/5.0031391 ◽

2020 ◽

Vol 153 (21) ◽

pp. 214117

Author(s):

Chiara Aieta ◽

Gianluca Bertaina ◽

Marco Micciarelli ◽

Michele Ceotto

Keyword(s):

Molecular Dynamics ◽

Initial Value ◽

Initial Value Representation ◽

Value Representation

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Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide

The Journal of Chemical Physics ◽

10.1063/5.0031892 ◽

2020 ◽

Vol 153 (20) ◽

pp. 204104

Author(s):

Michele Gandolfi ◽

Alessandro Rognoni ◽

Chiara Aieta ◽

Riccardo Conte ◽

Michele Ceotto

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Vibrational Spectroscopy ◽

Divide And Conquer ◽

Initial Value ◽

Initial Value Representation ◽

Value Representation

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Semiclassical initial value representation: From Møller to Miller

The Journal of Chemical Physics ◽

10.1063/5.0023137 ◽

2020 ◽

Vol 153 (17) ◽

pp. 174102

Author(s):

Laurent Bonnet

Keyword(s):

Initial Value ◽

Initial Value Representation ◽

Value Representation

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A Semiclassical Initial Value Representation Approach to N+N2 Rate Coefficient

Recent Progress in Computational Sciences and Engineering ◽

10.1201/9780429070655-73 ◽

2019 ◽

pp. 297-300

Author(s):

N. Faginas Lago ◽

A. Lagana

Keyword(s):

Rate Coefficient ◽

Initial Value ◽

Initial Value Representation ◽

Value Representation

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A semiclassical initial-value representation for quantum propagator and boltzmann operator

Journal of Computational Chemistry ◽

10.1002/jcc.25751 ◽

2018 ◽

Vol 40 (10) ◽

pp. 1161-1171

Author(s):

Yun-An Yan ◽

Jian Liu ◽

Jiushu Shao

Keyword(s):

Initial Value ◽

Quantum Propagator ◽

Initial Value Representation ◽

Value Representation

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A quantum mechanical insight into SN2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl−⋯CH3Cl pre-reaction complex with the VENUS suite of codes

The Journal of Chemical Physics ◽

10.1063/1.5054399 ◽

2018 ◽

Vol 149 (16) ◽

pp. 164113 ◽

Cited By ~ 13

Author(s):

Xinyou Ma ◽

Giovanni Di Liberto ◽

Riccardo Conte ◽

William L. Hase ◽

Michele Ceotto

Keyword(s):

Quantum Mechanical ◽

Initial Value ◽

Sn2 Reactions ◽

Reaction Complex ◽

Initial Value Representation ◽

Vibrational Features ◽

Insight Into ◽

Value Representation

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Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra

The Journal of Chemical Physics ◽

10.1063/1.5020144 ◽

2018 ◽

Vol 148 (11) ◽

pp. 114107 ◽

Cited By ~ 23

Author(s):

Max Buchholz ◽

Frank Grossmann ◽

Michele Ceotto

Keyword(s):

Vibrational Spectra ◽

Time Averaging ◽

Initial Value ◽

Simplified Approach ◽

Initial Value Representation ◽

Value Representation

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Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation

The Journal of Chemical Physics ◽

10.1063/1.5005557 ◽

2018 ◽

Vol 148 (10) ◽

pp. 102326 ◽

Cited By ~ 13

Author(s):

Matthew S. Church ◽

Timothy J. H. Hele ◽

Gregory S. Ezra ◽

Nandini Ananth

Keyword(s):

Initial Value ◽

Semiclassical Dynamics ◽

Initial Value Representation ◽

Value Representation

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initial value representation
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On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules

Erratum: “Semiclassical initial value representation: From Møller to Miller” [J. Chem. Phys. 153, 174102 (2020)]

Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical initial value representation molecular dynamics

Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide

Semiclassical initial value representation: From Møller to Miller

A Semiclassical Initial Value Representation Approach to N+N2 Rate Coefficient

A semiclassical initial-value representation for quantum propagator and boltzmann operator

A quantum mechanical insight into SN2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl−⋯CH3Cl pre-reaction complex with the VENUS suite of codes

Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra

Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation

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initial value representationRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules

Erratum: “Semiclassical initial value representation: From Møller to Miller” [J. Chem. Phys. 153, 174102 (2020)]

Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical initial value representation molecular dynamics

Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide

Semiclassical initial value representation: From Møller to Miller

A Semiclassical Initial Value Representation Approach to N+N2 Rate Coefficient

A semiclassical initial-value representation for quantum propagator and boltzmann operator

A quantum mechanical insight into SN2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl−⋯CH3Cl pre-reaction complex with the VENUS suite of codes

Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra

Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation

initial value representation
Recently Published Documents