(Q39667040)

English

Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field

scientific article published on December 2011

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scholarly article

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Europe PubMed Central

PubMed publication ID

13 September 2017

Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field (English)

1 reference

Europe PubMed Central

PubMed publication ID

13 September 2017

infrared spectroscopy

1 reference

based on heuristic

inferred from title

1 reference

based on heuristic

inferred from title

object named as

Jian Liu

1

0 references

Sotiris Xantheas

object named as

Sotiris S Xantheas

4

0 references

William H. Miller

2

object named as

William H Miller

1 reference

Europe PubMed Central

PubMed publication ID

13 September 2017

author name string

George S Fanourgakis

3

1 reference

Europe PubMed Central

PubMed publication ID

13 September 2017

Sho Imoto

5

1 reference

Europe PubMed Central

PubMed publication ID

13 September 2017

Shinji Saito

6

1 reference

Europe PubMed Central

PubMed publication ID

13 September 2017

language of work or name

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publication date

1 December 2011

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Europe PubMed Central

PubMed publication ID

13 September 2017

Journal of Chemical Physics

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Europe PubMed Central

PubMed publication ID

13 September 2017

135

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Europe PubMed Central

PubMed publication ID

13 September 2017

24

1 reference

Europe PubMed Central

PubMed publication ID

13 September 2017

244503

1 reference

Europe PubMed Central

PubMed publication ID

13 September 2017

Quantum dynamics of complex molecular systems

1 reference

https://api.crossref.org/works/10.1063%2F1.3670960

21 January 2018

Including quantum effects in the dynamics of complex (i.e., large) molecular systems

1 reference

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A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids

1 reference

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A semiclassical study of the thermal conductivity of low temperature liquids

1 reference

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Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions.

1 reference

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21 January 2018

Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: applications to condensed phase systems.

1 reference

https://api.crossref.org/works/10.1063%2F1.3670960

21 January 2018

Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen

1 reference

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21 January 2018

Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation.

1 reference

https://api.crossref.org/works/10.1063%2F1.3670960

21 January 2018

Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum.

1 reference

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21 January 2018

Feynman-Kleinert Linearized Path Integral (FK-LPI) Algorithms for Quantum Molecular Dynamics, with Application to Water and He(4).

1 reference

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21 January 2018

Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation.

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21 January 2018

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories

1 reference

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21 January 2018

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions

1 reference

https://api.crossref.org/works/10.1063%2F1.3670960

21 January 2018

Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics

1 reference

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21 January 2018

Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.

1 reference

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21 January 2018

On the short-time limit of ring polymer molecular dynamics

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On the Quantum Correction For Thermodynamic Equilibrium

1 reference

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21 January 2018

Static and dynamic quantum effects in molecular liquids: a linearized path integral description of water

1 reference

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21 January 2018

Competing quantum effects in the dynamics of a flexible water model

1 reference

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Path integrals in the theory of condensed helium

1 reference

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21 January 2018

A quantitative account of quantum effects in liquid water.

1 reference

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21 January 2018

Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field.

1 reference

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21 January 2018

Nuclear Quantum Effects in the Reorientation of Water

1 reference

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21 January 2018

Molecular dynamics simulations at constant pressure and/or temperature

1 reference

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21 January 2018

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water.

1 reference

https://api.crossref.org/works/10.1063%2F1.3670960

21 January 2018

A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water.

1 reference

https://api.crossref.org/works/10.1063%2F1.3670960

21 January 2018

Ultrafast structural dynamics of water induced by dissipation of vibrational energy.

1 reference

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21 January 2018

Intermolecular dynamical charge fluctuations in water: a signature of the H-bond network.

1 reference

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21 January 2018

Polarizable molecules in the vibrational spectroscopy of water

1 reference

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21 January 2018

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters.

1 reference

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21 January 2018

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer.

1 reference

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21 January 2018

Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids

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21 January 2018

Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics

1 reference

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21 January 2018

Chemical reaction rates from ring polymer molecular dynamics.

1 reference

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21 January 2018

Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.

1 reference

https://api.crossref.org/works/10.1063%2F1.3670960

21 January 2018

Quantum diffusion in liquid water from ring polymer molecular dynamics.

1 reference

https://api.crossref.org/works/10.1063%2F1.3670960

21 January 2018

Electronically nonadiabatic dynamics via semiclassical initial value methods

1 reference

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21 January 2018

Identifiers

10.1063/1.3670960

1 reference

Europe PubMed Central

PubMed publication ID

13 September 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

13 September 2017

ResearchGate publication ID

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