(Q55410962)

7 July 2018

title

Modeling quantum nuclei with perturbed path integral molecular dynamics. (English)

1 reference

7 July 2018

author name string

Igor Poltavsky

series ordinal

1

1 reference

7 July 2018

Alexandre Tkatchenko

series ordinal

2

1 reference

7 July 2018

publication date

30 October 2015

1 reference

7 July 2018

published in

Chemical Science

1 reference

7 July 2018

volume

7

1 reference

7 July 2018

issue

2

1 reference

7 July 2018

page(s)

1368-1372

1 reference

7 July 2018

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

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1 reference

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9 July 2018

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9 July 2018

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9 July 2018

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9 July 2018

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Competing quantum effects in the dynamics of a flexible water model

9 July 2018

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9 July 2018

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Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics

9 July 2018

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12 August 2018

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Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes.

12 August 2018

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Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects

12 August 2018

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Nuclear quantum effects in solids using a colored-noise thermostat.

12 August 2018

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Langevin equation with colored noise for constant-temperature molecular dynamics simulations.

12 August 2018

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12 August 2018

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The nature and transport mechanism of hydrated hydroxide ions in aqueous solution.

12 August 2018

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Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds.

12 August 2018

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On the Simulation of Quantum Systems: Path Integral Methods

12 August 2018

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Improved heat capacity estimator for path integral simulations

21 January 2018

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The nature of the hydrated excess proton in water

21 January 2018

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On the Quantum Correction For Thermodynamic Equilibrium

21 January 2018

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An ab initio path integral Monte Carlo simulation method for molecules and clusters: Application to Li4 and Li5+

21 January 2018

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i-PI: A Python interface for ab initio path integral molecular dynamics simulations

21 January 2018

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On the Quantum Nature of the Shared Proton in Hydrogen Bonds

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29910893

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Hydrogen bonding in water

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29910893

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Path-integral virial estimator based on the scaling of fluctuation coordinates: application to quantum clusters with fourth-order propagators

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29910893

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1039/C5SC03443D

1 reference

7 July 2018

PMC publication ID

5975916

1 reference

7 July 2018

PubMed publication ID

29910893

1 reference

7 July 2018