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Modeling Nonresonant X‑ray Emission of Second- and Third-Period Elements without Core-Hole Reference States and Empirical Parameters

Journal of chemical theory and computation, 2022-12, Vol.18 (12), p.7272-7285

2022

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Exploring the Solvation of Acetic Acid in Water Using Liquid Jet X‑ray Photoelectron Spectroscopy and Core Level Electron Binding Energy Calculations

The journal of physical chemistry. B, 2021-08, Vol.125 (31), p.8862-8868

2021

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Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-09, Vol.115 (34), p.9695-9703

2011

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Molecular Electron Affinities Using the Generalized Kohn-Sham Semicanonical Projected Random Phase Approximation

The journal of physical chemistry letters, 2021-01, Vol.12 (1), p.433-439

Voora, Vamsee K

2021

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Synthesis facilitates an understanding of the structural basis for translation inhibition by the lissoclimides

Nature chemistry, 2017-11, Vol.9 (11), p.1140-1149

2017

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Generalized perturbative singles corrections to the random phase approximation method: Impact on noncovalent interaction energies of closed- and open-shell dimers

The Journal of chemical physics, 2024-01, Vol.160 (4)

2024

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Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-07, Vol.127 (28), p.5823-5832

2023

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Single-Pole Polarization Models: Rapid Evaluation of Electron Affinities of Solvated-Electron and Superatomic Molecular Anionic States

The journal of physical chemistry letters, 2024-02, Vol.15 (5), p.1218-1226

2024

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Taming Negative Ion Resonances Using Nonlocal Exchange-Correlation Functionals

The journal of physical chemistry letters, 2024-05, Vol.15 (22), p.5994-6001

2024

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Random-Phase Approximation Methods

Annual review of physical chemistry, 2017-05, Vol.68 (1), p.421-445

2017

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Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA)

The Journal of chemical physics, 2022-10, Vol.157 (16), p.164107-164107

2022

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Excited state dynamics of a spontaneously generated TTF radical cation inside a water-soluble nanocage

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (31), p.18635-18644

2022

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Effective one-particle energies from generalized Kohn–Sham random phase approximation: A direct approach for computing and analyzing core ionization energies

The Journal of chemical physics, 2019-10, Vol.151 (13), p.134106-134106

2019

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Black Gold-Based “Antenna–Reactor” To Activate Non-Plasmonic Nickel: Photocatalytic Hydrodechlorination and Hydrogenation Reactions

ACS catalysis, 2023-06, Vol.13 (11), p.7395-7406

2023

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Theoretical approaches for treating non-valence correlation-bound anions

The Journal of chemical physics, 2017-12, Vol.147 (21), p.214114-214114

2017

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Nonvalence Correlation-Bound Anion State of C6F6: Doorway to Low-Energy Electron Capture

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-09, Vol.118 (35), p.7201-7205

2014

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Bottom-Up View of Water Network-Mediated CO2 Reduction Using Cryogenic Cluster Ion Spectroscopy and Direct Dynamics Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-01, Vol.116 (3), p.903-912

2012

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Existence of a Correlation Bound s‑Type Anion State of C60

The journal of physical chemistry letters, 2013-03, Vol.4 (6), p.849-853

2013

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An Assessment of the vdW-TS Method for Extended Systems

Journal of chemical theory and computation, 2012-04, Vol.8 (4), p.1503-1513

2012

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Comparisons of lanthanide/actinide +2 ions in a tris(aryloxide)arene coordination environment

Chemical science (Cambridge), 2017-11, Vol.8 (11), p.7424-7433

2017

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Variational generalized Kohn-Sham approach combining the random-phase-approximation and Green's-function methods

Physical review. A, 2019-01, Vol.99 (1), Article 012518

2019

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Negative electron affinities from conventional electronic structure methods

Theoretical chemistry accounts, 2014-03, Vol.133 (3), Article 1445

2014

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Nonvalence Correlation-Bound Anion States of Spherical Fullerenes

Nano letters, 2014-08, Vol.14 (8), p.4602-4606

2014

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Nonvalence Correlation-Bound Anion States of Polycyclic Aromatic Hydrocarbons

The journal of physical chemistry letters, 2015-10, Vol.6 (20), p.3994-3997

2015

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Modeling Nonresonant X‑ray Emission of Second- and Third-Period Elements without Core-Hole Reference States and Empirical Parameters

Exploring the Solvation of Acetic Acid in Water Using Liquid Jet X‑ray Photoelectron Spectroscopy and Core Level Electron Binding Energy Calculations

Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions

Molecular Electron Affinities Using the Generalized Kohn-Sham Semicanonical Projected Random Phase Approximation

Synthesis facilitates an understanding of the structural basis for translation inhibition by the lissoclimides

Generalized perturbative singles corrections to the random phase approximation method: Impact on noncovalent interaction energies of closed- and open-shell dimers

Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules

Single-Pole Polarization Models: Rapid Evaluation of Electron Affinities of Solvated-Electron and Superatomic Molecular Anionic States

Taming Negative Ion Resonances Using Nonlocal Exchange-Correlation Functionals

Random-Phase Approximation Methods

Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA)

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Excited state dynamics of a spontaneously generated TTF radical cation inside a water-soluble nanocage

Effective one-particle energies from generalized Kohn–Sham random phase approximation: A direct approach for computing and analyzing core ionization energies

Black Gold-Based “Antenna–Reactor” To Activate Non-Plasmonic Nickel: Photocatalytic Hydrodechlorination and Hydrogenation Reactions

Theoretical approaches for treating non-valence correlation-bound anions

Nonvalence Correlation-Bound Anion State of C6F6: Doorway to Low-Energy Electron Capture

Bottom-Up View of Water Network-Mediated CO2 Reduction Using Cryogenic Cluster Ion Spectroscopy and Direct Dynamics Simulations

Existence of a Correlation Bound s‑Type Anion State of C60

An Assessment of the vdW-TS Method for Extended Systems

Comparisons of lanthanide/actinide +2 ions in a tris(aryloxide)arene coordination environment

Variational generalized Kohn-Sham approach combining the random-phase-approximation and Green's-function methods

Negative electron affinities from conventional electronic structure methods

Nonvalence Correlation-Bound Anion States of Spherical Fullerenes

Nonvalence Correlation-Bound Anion States of Polycyclic Aromatic Hydrocarbons

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