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Scalable Molecular GW Calculations: Valence and Core Spectra

Journal of chemical theory and computation, 2021-12, Vol.17 (12), p.7504-7517

2021

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Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-09, Vol.118 (35), p.7568-7578

2014

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Gauging Molecular Orientation through Time Domain Simulations of Surface-Enhanced Raman Scattering

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-08, Vol.123 (32), p.7142-7147

2019

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Computational Approaches to the Chemical Conversion of Carbon Dioxide

ChemSusChem, 2013-06, Vol.6 (6), p.944-965

2013

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Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory

The Journal of chemical physics, 2013-09, Vol.139 (11), p.114302-114302

2013

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High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

The journal of physical chemistry letters, 2010-10, Vol.1 (20), p.3122-3127

2010

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Spatially Resolved Mapping of Three-Dimensional Molecular Orientations with ∼2 nm Spatial Resolution through Tip-Enhanced Raman Scattering

Journal of physical chemistry. C, 2020-08, Vol.124 (31), p.17211-17217

2020

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NWChem: Recent and Ongoing Developments

Journal of chemical theory and computation, 2023-10, Vol.19 (20), p.7077-7096

2023

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Guest–Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages

The journal of physical chemistry letters, 2021-08, Vol.12 (31), p.7574-7582

2021

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Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-02, Vol.121 (6), p.1328-1335

2017

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An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations

Journal of chemical theory and computation, 2010-03, Vol.6 (3), p.727-734

2010

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Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

Journal of chemical theory and computation, 2018-07, Vol.14 (7), p.3703-3714

2018

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A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.4004-4014

2016

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Magnetic Ordering in Gold Nanoclusters

ACS omega, 2017-06, Vol.2 (6), p.2607-2617

2017

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Crystal Structure and Theoretical Analysis of Green Gold Au30(S‑tBu)18 Nanomolecules and Their Relation to Au30S(S‑tBu)18

Journal of physical chemistry. C, 2016-03, Vol.120 (11), p.6256-6261

2016

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Isolated [B2(CN)6]2–: Small Yet Exceptionally Stable Nonmetal Dianion

The journal of physical chemistry letters, 2021-12, Vol.12 (50), p.12005-12011

2021

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Self-organizing layers from complex molecular anions

Nature communications, 2018-05, Vol.9 (1), p.1889-10, Article 1889

2018

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Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands

The journal of physical chemistry letters, 2017-04, Vol.8 (7), p.1530-1537

2017

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Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3689-3710

2016

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Rational design of an argon-binding superelectrophilic anion

Proceedings of the National Academy of Sciences - PNAS, 2019-04, Vol.116 (17), p.8167-8172

2019

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Time Domain Simulations of Single Molecule Raman Scattering

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (37), p.7437-7442

2018

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Photoelectron spectroscopy of [Mo6X14]2− dianions (X = Cl–I)

The Journal of chemical physics, 2019-11, Vol.151 (19), p.194310-194310

2019

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Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures

Journal of chemical theory and computation, 2014-10, Vol.10 (10), p.4307-4316

2014

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First steps towards a stable neon compound: observation and bonding analysis of [B(CN)Ne]

Chemical communications (Cambridge, England), 2020-04, Vol.56 (33), p.4591-4594

2020

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Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18

Journal of physical chemistry. C, 2017-05, Vol.121 (20), p.10832-10842

2017

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Scalable Molecular GW Calculations: Valence and Core Spectra

Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer

Gauging Molecular Orientation through Time Domain Simulations of Surface-Enhanced Raman Scattering

Computational Approaches to the Chemical Conversion of Carbon Dioxide

Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

Spatially Resolved Mapping of Three-Dimensional Molecular Orientations with ∼2 nm Spatial Resolution through Tip-Enhanced Raman Scattering

NWChem: Recent and Ongoing Developments

Guest–Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages

Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations

Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

Magnetic Ordering in Gold Nanoclusters

Crystal Structure and Theoretical Analysis of Green Gold Au30(S‑tBu)18 Nanomolecules and Their Relation to Au30S(S‑tBu)18

Isolated [B2(CN)6]2–: Small Yet Exceptionally Stable Nonmetal Dianion

Self-organizing layers from complex molecular anions

Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands

Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory

Rational design of an argon-binding superelectrophilic anion

Time Domain Simulations of Single Molecule Raman Scattering

Photoelectron spectroscopy of [Mo6X14]2− dianions (X = Cl–I)

Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures

First steps towards a stable neon compound: observation and bonding analysis of [B(CN)Ne]

Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18

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