4.7 Article

Efficient yet accurate approximations for ab initio calculations of alcohol cluster thermochemistry

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

The rich and complex potential energy surface of the ethanol dimer

Alba Vargas-Caamal et al.

THEORETICAL CHEMISTRY ACCOUNTS (2015)

Article Chemistry, Multidisciplinary

Hydrogen Bond Cooperativity and the Three-Dimensional Structures of Water Nonamers and Decamers

Cristobal Perez et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

Article Thermodynamics

PC-SAFT parameters from ab initio calculations

Muhammad Umer et al.

FLUID PHASE EQUILIBRIA (2014)

Article Chemistry, Physical

Ab Initio Calculations of Thermochemical Properties of Methanol Clusters

Muhammad Umer et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Article Chemistry, Physical

High-Accuracy Theoretical Thermochemistry of Atmospherically Important Nitrogen Oxide Derivatives

Peter Szakacs et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

Berhane Temelso et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Medicinal

TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

An Ghysels et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)

Article Chemistry, Physical

Ethanol Monomers and Dimers Revisited: A Raman Study of Conformational Preferences and Argon Nanocoating Effects

Tobias N. Wassermann et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

Article Chemistry, Multidisciplinary

Combined DFT with NBO and QTAIM studies on the hydrogen bonds in (CH3OH) n (n=2-8) clusters

Zhengguo Huang et al.

STRUCTURAL CHEMISTRY (2010)

Article Chemistry, Physical

Relationship between the broad OH stretching band of methanol and hydrogen-bonding patterns in the liquid phase

Keiichi Ohno et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Chemistry, Physical

The 1-D hindered rotor approximation

Jim Pfaendtner et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

Article Chemistry, Physical

A density functional study of methanol clusters

Susan L. Boyd et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Article Chemistry, Physical

Infrared plus vacuum ultraviolet spectroscopy of neutral and ionic ethanol monomers and clusters

Y. J. Hu et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Applicability of the hindered rotor scheme to the puckering mode in four-membered rings

P Vansteenkiste et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Physical

Uncertainties in scaling factors for ab initio vibrational frequencies

KK Irikura et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?

V Van Speybroeck et al.

CHEMICAL PHYSICS LETTERS (2005)

Article Chemistry, Physical

Dimers of ethanol

V Dyczmons

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

Relative strength of hydrogen bond interaction in alcohol-water complexes

EE Fileti et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

A spectroscopic and computer simulation study of butanol vapors

GS Fanourgakis et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Chemical accuracy from 'Coulomb hole' extrapolated molecular quantum-mechanical calculations

KL Bak et al.

JOURNAL OF MOLECULAR STRUCTURE (2001)

Article Chemistry, Physical

Hydrogen bonded rings, chains and lassos:: the case of t-butyl alcohol clusters

D Zimmermann et al.

MOLECULAR PHYSICS (2001)