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A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-02, Vol.113 (8), p.1663-1669

Crittenden, Deborah L

2009

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Hydrogen Delocalization in an Asymmetric Biomolecule: The Curious Case of Alpha-Fenchol

Molecules (Basel, Switzerland), 2021-12, Vol.27 (1), p.101

2021

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A new double-reference correction scheme for accurate and efficient computation of NMR chemical shieldings

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (44), p.2755-2763

Crittenden, Deborah L

2022

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Multifunctional and Stable Monolayers on Carbon: A Simple and Reliable Method for Backfilling Sparse Layers Grafted from Protected Aryldiazonium Ions

Langmuir, 2016-03, Vol.32 (11), p.2626-2637

2016

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Optical Detection of CoV-SARS‑2 Viral Proteins to Sub-Picomolar Concentrations

ACS omega, 2021-03, Vol.6 (9), p.6404-6413

2021

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CASSCF-based explicit ligand field models clarify the ground state electronic structures of transition metal phthalocyanines (MPc; M = Mn, Fe, Co, Ni, Cu, Zn)

Canadian journal of chemistry, 2016-12, Vol.94 (12), p.1163-1168

2016

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Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials

The Journal of chemical physics, 2015-11, Vol.143 (19), p.194302-194302

2015

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On the separability of large-amplitude motions in anharmonic frequency calculations

Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (36), p.2588-261

2020

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Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory

The Journal of chemical physics, 2016-08, Vol.145 (6)

2016

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Correction: Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution

Physical chemistry chemical physics : PCCP, 2024-07, Vol.26 (30), p.20717-20717

2024

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PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

Computer physics communications, 2016-06, Vol.203, p.290-297

2016

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Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (14), p.9952-9957

2023

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Acid‐Base Chemistry Provides a Simple and Cost‐Effective Route to New Redox‐Active Ionic Liquids

Chemistry, an Asian journal, 2023-03, Vol.18 (5), p.e202201296-n/a

2023

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The PyPES library of high quality semi-global potential energy surfaces

Journal of computational chemistry, 2015-11, Vol.36 (29), p.2200-2207

2015

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Redox Behaviour and Redox Potentials of Dyes in Aqueous Buffers and Protic Ionic Liquids

Chemistry : a European journal, 2024-08, Vol.30 (48), p.e202400573-n/a

2024

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Are “Bright-State” Models Appropriate for Analyzing Fermi-Coupled Bands in Molecular Vibrational Spectra?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-02, Vol.125 (6), p.1355-1358

2021

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New atoms-in-molecules dispersion models for use in ab initio derived force fields

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094118-094118

2021

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Ab Initio Calculation of Total X‑ray Scattering from Molecules

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2836-2846

2019

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A Hierarchy of Static Correlation Models

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-05, Vol.117 (18), p.3852-3860

Crittenden, Deborah L

2013

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Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear Models

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-12, Vol.119 (52), p.13107-13112

2015

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Structures and Spectra of Halide Hydrate Clusters in the Solid State: A Link between the Gas Phase and Solution State

ChemPlusChem (Weinheim, Germany), 2022-02, Vol.87 (2), p.e202100535-n/a

2022

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A family of intracules, a conjecture and the electron correlation problem

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (1), p.15-25

2006

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Experimental Validation of a Computational Screening Approach to Predict Redox Potentials for a Diverse Variety of Redox-Active Organic Molecules

Journal of physical chemistry. C, 2020-11, Vol.124 (44), p.24105-24114

2020

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Discrete Oligomers and Polymers of Chloride Monohydrate Can Form in Encapsulated Environments: Structures and Infrared Spectra of [Cl4(H2O)4]4− and {[Cl(H2O)]−}

ChemPlusChem (Weinheim, Germany), 2021-09, Vol.86 (9), p.1297-1306

2021

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Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes

The Journal of chemical physics, 2018-02, Vol.148 (8), p.084102-084102

2018

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A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

Hydrogen Delocalization in an Asymmetric Biomolecule: The Curious Case of Alpha-Fenchol

A new double-reference correction scheme for accurate and efficient computation of NMR chemical shieldings

Multifunctional and Stable Monolayers on Carbon: A Simple and Reliable Method for Backfilling Sparse Layers Grafted from Protected Aryldiazonium Ions

Optical Detection of CoV-SARS‑2 Viral Proteins to Sub-Picomolar Concentrations

CASSCF-based explicit ligand field models clarify the ground state electronic structures of transition metal phthalocyanines (MPc; M = Mn, Fe, Co, Ni, Cu, Zn)

Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials

On the separability of large-amplitude motions in anharmonic frequency calculations

Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory

Correction: Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution

PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution

Acid‐Base Chemistry Provides a Simple and Cost‐Effective Route to New Redox‐Active Ionic Liquids

The PyPES library of high quality semi-global potential energy surfaces

Redox Behaviour and Redox Potentials of Dyes in Aqueous Buffers and Protic Ionic Liquids

Are “Bright-State” Models Appropriate for Analyzing Fermi-Coupled Bands in Molecular Vibrational Spectra?

New atoms-in-molecules dispersion models for use in ab initio derived force fields

Ab Initio Calculation of Total X‑ray Scattering from Molecules

A Hierarchy of Static Correlation Models

Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear Models

Structures and Spectra of Halide Hydrate Clusters in the Solid State: A Link between the Gas Phase and Solution State

A family of intracules, a conjecture and the electron correlation problem

Experimental Validation of a Computational Screening Approach to Predict Redox Potentials for a Diverse Variety of Redox-Active Organic Molecules

Discrete Oligomers and Polymers of Chloride Monohydrate Can Form in Encapsulated Environments: Structures and Infrared Spectra of [Cl4(H2O)4]4− and {[Cl(H2O)]−}

Comparing the accuracy of perturbative and variational calculations for predicting fundamental vibrational frequencies of dihalomethanes

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