Vamsee K. Voora

Latest

• Single-Pole Polarization Models: Rapid Evaluation of Electron Affinities of Solvated-Electron and Superatomic Molecular Anionic States
• Generalized perturbative singles corrections to the random phase approximation method: Impact on noncovalent interaction energies of closed- and open-shell dimers
• Black Gold-Based “Antenna–Reactor” To Activate Non-Plasmonic Nickel: Photocatalytic Hydrodechlorination and Hydrogenation Reactions
• Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules
• Modeling Nonresonant X-ray Emission of Second- and Third-Period Elements without Core-Hole Reference States and Empirical Parameters
• Excited state dynamics of a spontaneously generated TTF radical cation inside a water-soluble nanocage
• Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA)
• Exploring the Solvation of Acetic Acid in Water Using Liquid Jet X-ray Photoelectron Spectroscopy and Core Level Electron Binding Energy Calculations
• Molecular Electron Affinities Using the Generalized Kohn–Sham Semicanonical Projected Random Phase Approximation
• TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
• Effective one-particle energies from generalized Kohn–Sham random phase approximation: A direct approach for computing and analyzing core ionization energies
• Variational generalized Kohn-Sham approach combining the random-phase-approximation and Green's-function methods
• Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene
• Metal versus Ligand Reduction in Ln3+ Complexes of a Mesitylene-Anchored Tris(Aryloxide) Ligand
• Using Diamagnetic Yttrium and Lanthanum Complexes to Explore Ligand Reduction and C--H Bond Activation in a Tris(aryloxide)mesitylene Ligand System
• Comparisons of lanthanide/actinide +2 ions in a tris(aryloxide)arene coordination environment
• Random-Phase Approximation Methods
• Theoretical approaches for treating non-valence correlation-bound anions
• Negative electron affinities from conventional electronic structure methods
• Nonvalence Correlation-Bound Anion States of Polycyclic Aromatic Hydrocarbons
• Nonvalence Correlation-Bound Anion State of C6F6: Doorway to Low-Energy Electron Capture
• Nonvalence Correlation-Bound Anion States of Spherical Fullerenes
• A Self-Consistent Polarization Potential Model for Describing Excess Electrons Interacting with Water Clusters
• Existence of a Correlation Bound s-Type Anion State of C_60
• An Assessment of the vdW-TS Method for Extended Systems
• Benchmark Calculations of the Energies for Binding Excess Electrons to Water Clusters
• Bottom-Up View of Water Network-Mediated CO2 Reduction Using Cryogenic Cluster Ion Spectroscopy and Direct Dynamics Simulations
• Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions