Explicit hydration of ammonium ion by correlated methods employing molecular tailoring approach

Breaking the bottleneck: Use of molecular tailoring approach for the estimation of binding energies at MP2/CBS limit for large water clusters

(2016) Gurmeet Singh et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach

(2016) Nityananda Sahu et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level

(2015) Nityananda Sahu et al.   JOURNAL OF CHEMICAL PHYSICS

Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters

(2015) Berhane Temelso et al.   Journal of Chemical Theory and Computation

Properties of Ammonium Ion–Water Clusters: Analyses of Structure Evolution, Noncovalent Interactions, and Temperature and Humidity Effects

(2015) Shi-Tu Pei et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters

(2014) Nityananda Sahu et al.   ACCOUNTS OF CHEMICAL RESEARCH

On the impact of intermolecular interactions between the quaternary ammonium ions on interlayer spacing of quat-intercalated montmorillonite: A molecular mechanics and ab-initio study

(2014) Piotr Józef Bardziński   APPLIED CLAY SCIENCE

Quantum Chemical Investigations on Molecular Clusters

(2014) Shridhar R. Gadre et al.   CHEMICAL REVIEWS

Pressure and temperature dependence on the hydrogen bonding and dynamics of ammonium ion in liquid water: A molecular dynamics simulations study

(2013) Subrat Kumar Pattanayak et al.   JOURNAL OF MOLECULAR LIQUIDS

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

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An ab initio study of the hydration and ammoniation of ammonium ions

(2010) A. Pullman et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Atmospheric Implications for Formation of Clusters of Ammonium and 1−10 Water Molecules

(2010) Thomas E. Morrell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ionic Hydrogen-Bond Networks and Ion Solvation. 1. An Efficient Monte Carlo/Quantum Mechanical Method for Structural Search and Energy Computations: Ammonium/Water

(2009) Yi-Lei Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structures, energetics, vibrational spectra of NH4+(H2O)n=4,6 clusters: Ab initio calculations and first principles molecular dynamics simulations

(2008) S. Karthikeyan et al.   JOURNAL OF CHEMICAL PHYSICS

Enabling ab initio Hessian and frequency calculations of large molecules

(2008) Anuja P. Rahalkar et al.   JOURNAL OF CHEMICAL PHYSICS