Related references
Note: Only part of the references are listed.The rich and complex potential energy surface of the ethanol dimer
Alba Vargas-Caamal et al.
THEORETICAL CHEMISTRY ACCOUNTS (2015)
Hydrogen Bond Cooperativity and the Three-Dimensional Structures of Water Nonamers and Decamers
Cristobal Perez et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
PC-SAFT parameters from ab initio calculations
Muhammad Umer et al.
FLUID PHASE EQUILIBRIA (2014)
The effect of hydrogen bonding on torsional dynamics: A combined far-infrared jet and matrix isolation study of methanol dimer
F. Kollipost et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approach
Jiri Janecek et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Ab Initio Calculations of Thermochemical Properties of Methanol Clusters
Muhammad Umer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy
Cristobal Perez et al.
SCIENCE (2012)
High-Accuracy Theoretical Thermochemistry of Atmospherically Important Nitrogen Oxide Derivatives
Peter Szakacs et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
Berhane Temelso et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation
Jingjing Zheng et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics
An Ghysels et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
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)
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)
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)
Quantum mechanically based estimation of perturbed-chain polar statistical associating fluid theory parameters for analyzing their physical significance and predicting properties
Nguyen Van Nhu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
The 1-D hindered rotor approximation
Jim Pfaendtner et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
New statistical mechanical model for calculating Kirkwood factors in self-associating liquid systems and its application to alkanol plus cyclohexane mixtures
Tatiana Vasiltsova et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A density functional study of methanol clusters
Susan L. Boyd et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Infrared plus vacuum ultraviolet spectroscopy of neutral and ionic ethanol monomers and clusters
Y. J. Hu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S:: Ethers/alcohols and sulfides/thiols
P. Vansteenkiste et al.
CHEMICAL PHYSICS (2006)
Spectroscopic and thermodynamic studies of liquid n-butanol plus n-hexane and plus cyclohexane mixtures based on quantum mechanical ab initio calculations of n-butanol clusters
D Wandschneider et al.
JOURNAL OF MOLECULAR LIQUIDS (2006)
Applicability of the hindered rotor scheme to the puckering mode in four-membered rings
P Vansteenkiste et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
High-resolution spectroscopy of induced chiral dimers: A study of the dimers of ethanol by Fourier transform microwave spectroscopy
JPI Hearn et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Uncertainties in scaling factors for ab initio vibrational frequencies
KK Irikura et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes?
V Van Speybroeck et al.
CHEMICAL PHYSICS LETTERS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Relative strength of hydrogen bond interaction in alcohol-water complexes
EE Fileti et al.
CHEMICAL PHYSICS LETTERS (2004)
A spectroscopic and computer simulation study of butanol vapors
GS Fanourgakis et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Chemical accuracy from 'Coulomb hole' extrapolated molecular quantum-mechanical calculations
KL Bak et al.
JOURNAL OF MOLECULAR STRUCTURE (2001)
Hydrogen bonded rings, chains and lassos:: the case of t-butyl alcohol clusters
D Zimmermann et al.
MOLECULAR PHYSICS (2001)
Hydrogen bonding in alcohol clusters: A comparative study by infrared cavity ringdown laser absorption spectroscopy
RA Provencal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Ab initio calculations of cooperativity effects on clusters of methanol, ethanol, 1-propanol and methanethiol
AK Sum et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)