DFT Study of Microsolvated [NO3·(H2O)n]− (n = 1–12) Clusters and Molecular Dynamics Simulation of Nitrate Solution

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrated Sulfate Clusters SO42–(H2O)n (n = 1–40): Charge Distribution Through Solvation Shells and Stabilization

(2019) Maksim Kulichenko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A First-Principles Molecular Dynamics Study of the Solvation Shell Structure, Vibrational Spectra, Polarity, and Dynamics around a Nitrate Ion in Aqueous Solution

(2017) Sushma Yadav et al.   JOURNAL OF PHYSICAL CHEMISTRY B

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?

(2016) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

DFT study on X−·(H2O)n=1-10 (X=OH, NO2, NO3, CO3) anionic water cluster

(2014) M. Lalitha et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Stabilization of a Cl––Cl– Anion Pair in the Gas Phase: Ab Initio Microsolvation Study

(2014) Alexander S. Ivanov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared Photodissociation Spectroscopy of Microhydrated Nitrate–Nitric Acid Clusters NO3–(HNO3)m(H2O)n

(2014) Nadja Heine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nitrate Photochemistry in NaY Zeolite: Product Formation and Product Stability under Different Environmental Conditions

(2013) Aruni Gankanda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption

(2013) Ondřej Svoboda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural Exploration of Water, Nitrate/Water, and Oxalate/Water Clusters with Basin-Hopping Method Using a Compressed Sampling Technique

(2013) Yi-Rong Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydration Dynamics of Aqueous Nitrate

(2013) Jan Thøgersen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Normal modes for probing the local solvation environment of nitrate anion during step wise hydration: A theoretical study

(2012) Arup Kumar Pathak   CHEMICAL PHYSICS

Theoretical study on microhydration of ion: Structure and polarizability

(2011) Arup Kumar Pathak   CHEMICAL PHYSICS

Glancing-angle Raman study of nitrate and nitric acid at the air–aqueous interface

(2011) Sumi N. Wren et al.   CHEMICAL PHYSICS LETTERS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nitrate Ion Photolysis in Thin Water Films in the Presence of Bromide Ions

(2011) Nicole K. Richards et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The nature of nitrate at the ice surface studied by XPS and NEXAFS

(2010) Adéla Křepelová et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Infrared Spectroscopy of the Microhydrated Nitrate Ions NO3−(H2O)1−6†

(2009) Daniel J. Goebbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spatial Distribution of Nitrate and Nitrite Anions at the Liquid/Vapor Interface of Aqueous Solutions

(2009) Matthew A. Brown et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Charge Transfer and OH Vibrational Frequency Red Shifts in Nitrate−Water Clusters

(2008) Sai G. Ramesh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Microhydration of NO3-:  A Theoretical Study on Structure, Stability and IR Spectra

(2008) A. K. Pathak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Aqueous divalent metal–nitrate interactions: hydration versus ion pairing

(2008) Man Xu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS