QSPR Models Based on Molecular Mechanics and Quantum Chemical Calculations. 2. Thermodynamic Properties of Alkanes, Alcohols, Polyols, and Ethers

Svava Ósk Jónsdóttir

doi:10.1021/ie030226l

QSPR Models Based on Molecular Mechanics and Quantum Chemical Calculations. 2. Thermodynamic Properties of Alkanes, Alcohols, Polyols, and Ethers

Industrial & Engineering Chemistry Research ◽

10.1021/ie030226l ◽

2003 ◽

Vol 42 (18) ◽

pp. 4241-4259 ◽

Cited By ~ 21

Author(s):

Svava Ósk Jónsdóttir

Keyword(s):

Thermodynamic Properties ◽

Molecular Mechanics ◽

Quantum Chemical Calculations ◽

Quantum Chemical

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Quantum chemical calculations of conformation, vibrational spectroscopic, electronic, NBO and thermodynamic properties of 2,2-dichloro-N-(2,3-dichlorophenyl) acetamide and 2,2-dichloro-N-(2,3-dichlorophenyl) acetamide

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.01.011 ◽

2014 ◽

Vol 1032 ◽

pp. 27-41 ◽

Cited By ~ 6

Author(s):

Neetu Choudhary ◽

Parag Agarwal ◽

Archana Gupta ◽

Poonam Tandon

Keyword(s):

Thermodynamic Properties ◽

Quantum Chemical Calculations ◽

Quantum Chemical

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Vibrational assignment of the spectral data, molecular dipole moment, polarizability, first hyperpolarizability, HOMO–LUMO and thermodynamic properties of 5-nitoindan using DFT quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.089 ◽

2014 ◽

Vol 118 ◽

pp. 663-671 ◽

Cited By ~ 3

Author(s):

V. Krishna Kumar ◽

R. Sangeetha ◽

D. Barathi ◽

R. Mathammal ◽

N. Jayamani

Keyword(s):

Dipole Moment ◽

Thermodynamic Properties ◽

Spectral Data ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

First Hyperpolarizability ◽

Vibrational Assignment ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Homo Lumo

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Simulation of fullerene addends and dopiballs structure and isomerism using the molecular mechanics and semi-empirical quantum chemical calculations

10.1063/1.47774 ◽

1995 ◽

Author(s):

N. N. Breslavskaya ◽

P. N. D’yachkov

Keyword(s):

Molecular Mechanics ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Semi Empirical

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Molecular mechanics and quantum chemical calculations unveil the combating effect of baicalein on human islet amyloid polypeptide aggregates

Molecular Simulation ◽

10.1080/08927022.2019.1660778 ◽

2019 ◽

Vol 45 (18) ◽

pp. 1538-1548

Author(s):

E. Srinivasan ◽

S. Ravikumar ◽

S. Venkataramanan ◽

Rituraj Purohit ◽

R. Rajasekaran

Keyword(s):

Molecular Mechanics ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Islet Amyloid Polypeptide ◽

Human Islet ◽

Islet Amyloid ◽

Human Islet Amyloid Polypeptide

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Quantum chemical calculations and spectroscopic measurements of spectroscopic and thermodynamic properties of given uranyl complexes in aqueous solutions with possible environmental and industrial applications

EPJ Web of Conferences ◽

10.1051/epjconf/201612802002 ◽

2016 ◽

Vol 128 ◽

pp. 02002 ◽

Cited By ~ 2

Author(s):

Jakub Višňak ◽

Lukáš Sobek

Keyword(s):

Thermodynamic Properties ◽

Aqueous Solutions ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Industrial Applications ◽

Spectroscopic Measurements ◽

Uranyl Complexes

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Thermodynamic Properties of Ketenes: Group Additivity Values from Quantum Chemical Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp021179y ◽

2002 ◽

Vol 106 (34) ◽

pp. 7937-7949 ◽

Cited By ~ 26

Author(s):

Raman Sumathi ◽

William H. Green

Keyword(s):

Thermodynamic Properties ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Group Additivity

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Molecular structure, conformation, potential to internal rotation, and ideal gas thermodynamic properties of 3-fluoroanisole and 3,5-difluoroanisole as studied by gas-phase electron diffraction and quantum chemical calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2005.12.035 ◽

2006 ◽

Vol 789 (1-3) ◽

pp. 100-111 ◽

Cited By ~ 15

Author(s):

Olga V. Dorofeeva ◽

Yuriy V. Vishnevskiy ◽

Anatolii N. Rykov ◽

Nikolai M. Karasev ◽

Natalia F. Moiseeva ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Thermodynamic Properties ◽

Gas Phase ◽

Internal Rotation ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Ideal Gas ◽

Gas Phase Electron Diffraction

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Equilibrium solubility of kojic acid in four binary solvents: Determination, model evaluation, Hansen solubility parameter, thermodynamic properties and quantum chemical calculations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114796 ◽

2021 ◽

Vol 325 ◽

pp. 114796

Author(s):

Renren Sun ◽

Haixia He ◽

Yameng Wan ◽

Lei Yuan ◽

Liyuan Li ◽

...

Keyword(s):

Thermodynamic Properties ◽

Quantum Chemical Calculations ◽

Model Evaluation ◽

Solubility Parameter ◽

Quantum Chemical ◽

Kojic Acid ◽

Binary Solvents ◽

Equilibrium Solubility ◽

Hansen Solubility Parameter ◽

Hansen Solubility

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X-ray crystal structures, molecular mechanics and quantum chemical calculations, and calculations of the nonlinear optical polarizabilities in the series of monohalogen substituted derivatives of dicyanovinylbenzene

Journal of Molecular Structure ◽

10.1016/s0022-2860(02)00468-4 ◽

2003 ◽

Vol 650 (1-3) ◽

pp. 1-20 ◽

Cited By ~ 8

Author(s):

Mikhail Yu Antipin ◽

Vladimir N Nesterov ◽

Shan Jiang ◽

Oleg Ya Borbulevych ◽

David M Sammeth ◽

...

Keyword(s):

Molecular Mechanics ◽

Crystal Structures ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Nonlinear Optical ◽

X Ray ◽

Derivatives Of

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Interactions of Ionic Liquids and Acetone: Thermodynamic Properties, Quantum-Chemical Calculations, and NMR Analysis

The Journal of Physical Chemistry B ◽

10.1021/jp402331y ◽

2013 ◽

Vol 117 (24) ◽

pp. 7388-7398 ◽

Cited By ~ 52

Author(s):

Elia Ruiz ◽

Victor R. Ferro ◽

Jose Palomar ◽

Juan Ortega ◽

Juan Jose Rodriguez

Keyword(s):

Ionic Liquids ◽

Thermodynamic Properties ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Nmr Analysis

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