Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

Sandeep K. Reddy; Daniel R. Moberg; Shelby C. Straight; Francesco Paesani

doi:10.1063/1.5006480

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

The Journal of Chemical Physics ◽

10.1063/1.5006480 ◽

2017 ◽

Vol 147 (24) ◽

pp. 244504 ◽

Cited By ~ 44

Author(s):

Sandeep K. Reddy ◽

Daniel R. Moberg ◽

Shelby C. Straight ◽

Francesco Paesani

Keyword(s):

Potential Energy ◽

Vibrational Spectra ◽

Liquid Water ◽

Energy Function ◽

Potential Energy Function ◽

Temperature Dependent ◽

Quantum Simulations ◽

Structure Of Liquid

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Investigation of a new mean temperature-dependent potential energy function for methane and its use for the prediction of transport properties

Molecular Physics ◽

10.1080/00268970701395106 ◽

2007 ◽

Vol 105 (10) ◽

pp. 1453-1463 ◽

Cited By ~ 2

Author(s):

M. Nahaly ◽

G. A. Parsafar ◽

E. K. Goharshadi

Keyword(s):

Potential Energy ◽

Transport Properties ◽

Energy Function ◽

Potential Energy Function ◽

Temperature Dependent ◽

Mean Temperature ◽

Dependent Potential

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Low-frequency vibrational spectra and ring-puckering potential-energy function of 2-phospholene and 2-phospholene-1-d

The Journal of Physical Chemistry ◽

10.1021/j150651a025 ◽

1984 ◽

Vol 88 (7) ◽

pp. 1365-1368 ◽

Cited By ~ 2

Author(s):

M. A. Harthcock ◽

J. R. Villarreal ◽

L. W. Richardson ◽

J. Laane

Keyword(s):

Potential Energy ◽

Vibrational Spectra ◽

Energy Function ◽

Low Frequency ◽

Potential Energy Function ◽

Ring Puckering

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Analytical potential energy function and vibrational spectra of OPSCN: density functional theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.11.047 ◽

2004 ◽

Vol 676 (1-3) ◽

pp. 119-125

Author(s):

Abraham F. Jalbout ◽

Chia M. Chang ◽

M. Solimannejad

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Vibrational Spectra ◽

Energy Function ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Potential Energy Function ◽

Functional Theory ◽

Analytical Potential

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Potential energy function for calculation of structures, vibrational spectra and thermodynamic functions of alkanes, alcohols, ethers and carbohydrates

Journal of Molecular Structure ◽

10.1016/0022-2860(79)80248-3 ◽

1979 ◽

Vol 57 ◽

pp. 215-239 ◽

Cited By ~ 47

Author(s):

Steen Melberg ◽

Kjeld Rasmussen

Keyword(s):

Potential Energy ◽

Thermodynamic Functions ◽

Vibrational Spectra ◽

Energy Function ◽

Potential Energy Function

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Low-frequency vibrational spectra and ring-puckering potential energy function of 1,3-dioxole. A convincing demonstration of the anomeric effect

Journal of the American Chemical Society ◽

10.1021/ja00078a060 ◽

1993 ◽

Vol 115 (25) ◽

pp. 12132-12136 ◽

Cited By ~ 15

Author(s):

E. Cortez ◽

R. Verastegui ◽

J. Villarreal ◽

J. Laane

Keyword(s):

Potential Energy ◽

Vibrational Spectra ◽

Energy Function ◽

Low Frequency ◽

Potential Energy Function ◽

Anomeric Effect ◽

Ring Puckering

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Vibrational Spectra, Ab Initio Calculations, and Ring-Puckering Potential Energy Function for γ-Crotonolactone

The Journal of Physical Chemistry A ◽

10.1021/jp068601l ◽

2007 ◽

Vol 111 (17) ◽

pp. 3302-3305 ◽

Cited By ~ 13

Author(s):

Abdulaziz A. Al-Saadi ◽

Jaan Laane

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Spectra ◽

Energy Function ◽

Potential Energy Function ◽

Ring Puckering

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ChemInform Abstract: Vibrational Spectra, Ring-Puckering Potential Energy Function, and Conformation of 1,3-Disilacyclopent-4-ene.

ChemInform ◽

10.1002/chin.199144056 ◽

2010 ◽

Vol 22 (44) ◽

pp. no-no

Author(s):

L. F. COLEGROVE ◽

J. LAANE

Keyword(s):

Potential Energy ◽

Vibrational Spectra ◽

Energy Function ◽

Potential Energy Function ◽

Ring Puckering

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Vibrational spectra, ring-puckering potential energy function, and conformation of 1,3-disilacyclopent-4-ene

The Journal of Physical Chemistry ◽

10.1021/j100170a021 ◽

1991 ◽

Vol 95 (17) ◽

pp. 6494-6499 ◽

Cited By ~ 15

Author(s):

Lloyd F. Colegrove ◽

Jaan Laane

Keyword(s):

Potential Energy ◽

Vibrational Spectra ◽

Energy Function ◽

Potential Energy Function ◽

Ring Puckering

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ChemInform Abstract: LOW-FREQUENCY VIBRATIONAL SPECTRA AND RING-PUCKERING POTENTIAL ENERGY FUNCTION OF 3-PHOSPHOLENE AND 3-PHOSPHOLENE-1-D1

Chemischer Informationsdienst ◽

10.1002/chin.198115049 ◽

1981 ◽

Vol 12 (15) ◽

Author(s):

L. W. RICHARDSON ◽

P. W. JAGODZINSKI ◽

M. A. HARTHCOCK ◽

L. LAANE

Keyword(s):

Potential Energy ◽

Vibrational Spectra ◽

Energy Function ◽

Low Frequency ◽

Potential Energy Function ◽

Ring Puckering

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Low‐frequency vibrational spectra and ring‐puckering potential energy function of 3‐phospholene and 3‐phospholene‐1‐d1

The Journal of Chemical Physics ◽

10.1063/1.440074 ◽

1980 ◽

Vol 73 (11) ◽

pp. 5556-5563 ◽

Cited By ~ 13

Author(s):

L. W. Richardson ◽

P. W. Jagodzinski ◽

M. A. Harthcock ◽

J. Laane

Keyword(s):

Potential Energy ◽

Vibrational Spectra ◽

Energy Function ◽

Low Frequency ◽

Potential Energy Function ◽

Ring Puckering

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