Exploration of the potential energy surface of the ethanol hexamer

Structures and spectroscopy of the ammonia eicosamer, (NH3)n=20

(2018) Alhadji Malloum et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular interaction forces in acetone + ethanol binary liquid solutions: FTIR and theoretical studies

(2017) Deepali L. Jadhav et al.   JOURNAL OF MOLECULAR STRUCTURE

Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithm

(2017) Po-Jen Hsu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revisiting the formation of cyclic clusters in liquid ethanol

(2016) Mannix P. Balanay et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters

(2016) Nityananda Sahu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Global optimization of clusters of rigid molecules using the artificial bee colony algorithm

(2016) Jun Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2015) Muhammad Umer et al.   JOURNAL OF CHEMICAL PHYSICS

Structures and relative stabilities of ammonia clusters at different temperatures: DFT vs. ab initio

(2015) Alhadji Malloum et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ABCluster: the artificial bee colony algorithm for cluster global optimization

(2015) Jun Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The rich and complex potential energy surface of the ethanol dimer

(2015) Alba Vargas-Caamal et al.   THEORETICAL CHEMISTRY ACCOUNTS

Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20

(2014) Kedong Wang et al.   Journal of Chemical Theory and Computation

Quantum-chemical modeling of energy parameters and vibrational spectra of chain and cyclic clusters of monohydric alcohols

(2014) P. Golub et al.   PHYSICS LETTERS A

Methanol clusters (CH3OH)n: Putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory

(2013) Sergey Kazachenko et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Calculations of Thermochemical Properties of Methanol Clusters

(2013) Muhammad Umer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Density Functional with Spherical Atom Dispersion Terms

(2012) Amy Austin et al.   Journal of Chemical Theory and Computation

Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring

(2012) Jonathan P. Furtado et al.   Journal of Physical Chemistry Letters

The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both

(2012) Yimin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Infrared absorption of methanol clusters (CH3OH)n with n = 2−6 recorded with a time-of-flight mass spectrometer using infrared depletion and vacuum-ultraviolet ionization

(2011) Hui-Ling Han et al.   JOURNAL OF CHEMICAL PHYSICS

Monte Carlo Temperature Basin Paving with Effective Fragment Potential: An Efficient and Fast Method for Finding Low-Energy Structures of Water Clusters (H2O)20and (H2O)25

(2011) Sudhanshu Shanker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2010) Tobias N. Wassermann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2010) Zhengguo Huang et al.   STRUCTURAL CHEMISTRY

Cooperative effects on the structure and stability of (ethanol)3–water, (methanol)3–water heterotetramers and (ethanol)4, (methanol)4 tetramers

(2009) Sol M. Mejía et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Structural Characterization of the (Methanol)4Potential Energy Surface

(2009) Jorge David et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Relationship between the Broad OH Stretching Band of Methanol and Hydrogen-Bonding Patterns in the Liquid Phase

(2008) Keiichi Ohno et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure and Energetics of Ammonia Clusters (NH3)n(n= 3−20) Investigated Using a Rigid−Polarizable Model Derived from ab Initio Calculations

(2008) Paula E. Janeiro-Barral et al.   JOURNAL OF PHYSICAL CHEMISTRY A