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A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

Journal of chemical theory and computation, 2021-08, Vol.17 (8), p.4799-4822

2021

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Benchmarking the performance of time-dependent density functional methods

The Journal of chemical physics, 2012-03, Vol.136 (10), p.104101-104101-12

2012

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Many-Body Dispersion

Chemical reviews, 2020-11, Vol.120 (22), p.12343-12356

2020

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Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-06, Vol.125 (22), p.4836-4846

2021

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Intramolecular hydrogen bonding analysis

The Journal of chemical physics, 2022-05, Vol.156 (17), p.174302-174302

2022

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Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives

Journal of chemical theory and computation, 2023-11, Vol.19 (21), p.7640-7657

2023

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A general spin-complete spin-flip configuration interaction method

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (4), p.2615-2626

2018

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Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-07, Vol.115 (27), p.7901-7911

2011

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Many-Body Dispersion in Molecular Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (39), p.8406-8416

2019

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An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (39), p.8460-8475

2019

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Current Developments in Dementia Risk Prediction Modelling: An Updated Systematic Review

PloS one, 2015-09, Vol.10 (9), p.e0136181-e0136181

2015

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Fragmentation Methods: A Route to Accurate Calculations on Large Systems

Chemical reviews, 2012-01, Vol.112 (1), p.632-672

2012

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Analytic non-adiabatic couplings for the spin-flip ORMAS method

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (3), p.1475-1484

2020

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Motor control and aging: Links to age-related brain structural, functional, and biochemical effects

Neuroscience and biobehavioral reviews, 2010-04, Vol.34 (5), p.721-733

2010

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Porting Fragmentation Methods to Graphical Processing Units Using an OpenMP Application Programming Interface: Offloading the Fock Build for Low Angular Momentum Functions

Journal of chemical theory and computation, 2023-04, Vol.19 (8), p.2213-2221

2023

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Stability and Dissociation of Ethylenedione (OCCO)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-10, Vol.124 (40), p.8209-8222

2020

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Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.6910-6917

2021

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Why is Si2H2 Not Linear? An Intrinsic Quasi-Atomic Bonding Analysis

Journal of the American Chemical Society, 2020-08, Vol.142 (32), p.13729-13742

2020

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Editorial: Modern Architectures and Their Impact on Electronic Structure Theory

Chemical reviews, 2020-09, Vol.120 (17), p.9015-9020

2020

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Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical Intersections

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-02, Vol.123 (6), p.1260-1272

2019

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Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-12, Vol.118 (51), p.11987-11998

2014

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Spin–Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-03, Vol.123 (12), p.2325-2339

2019

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A Merger of the Spin-Flip ORMAS Approach and the MC-PDFT Method

Journal of chemical theory and computation, 2024-07, Vol.20 (13), p.5487-5496

2024

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Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments

Angewandte Chemie (International ed.), 2019-09, Vol.58 (36), p.12332-12338

International ed. in English, 2019

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Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in pi pi States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-12, Vol.118 (51), p.11987-11998

2014

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A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

Benchmarking the performance of time-dependent density functional methods

Many-Body Dispersion

Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States

Intramolecular hydrogen bonding analysis

Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives

A general spin-complete spin-flip configuration interaction method

Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Approach

Many-Body Dispersion in Molecular Clusters

An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory

Current Developments in Dementia Risk Prediction Modelling: An Updated Systematic Review

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

Analytic non-adiabatic couplings for the spin-flip ORMAS method

Motor control and aging: Links to age-related brain structural, functional, and biochemical effects

Porting Fragmentation Methods to Graphical Processing Units Using an OpenMP Application Programming Interface: Offloading the Fock Build for Low Angular Momentum Functions

Stability and Dissociation of Ethylenedione (OCCO)

Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell

Why is Si2H2 Not Linear? An Intrinsic Quasi-Atomic Bonding Analysis

Editorial: Modern Architectures and Their Impact on Electronic Structure Theory

Analytic Gradients for the Spin-Flip ORMAS-CI Method: Optimizing Minima, Saddle Points, and Conical Intersections

Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ States

Spin–Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods

A Merger of the Spin-Flip ORMAS Approach and the MC-PDFT Method

Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments

Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in pi pi States

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