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Real‐time time‐dependent electronic structure theory

Wiley interdisciplinary reviews. Computational molecular science, 2018-01, Vol.8 (1), p.e1341-n/a

2018

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Calibration of Energy-Specific TDDFT for Modeling K‑edge XAS Spectra of Light Elements

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.2994-2999

2015

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Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X‑ray Absorption Spectroscopy

Journal of the American Chemical Society, 2016-07, Vol.138 (28), p.8752-8764

2016

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Efficient Implementation of Variation after Projection Generalized Hartree–Fock

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.588-596

2018

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Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K‑edge X‑ray Absorption Spectroscopy

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4146-4153

2015

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The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

The Journal of chemical physics, 2015-12, Vol.143 (23), p.234103-234103

2015

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Modeling L2,3-Edge X‑ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.1998-2006

2018

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Interplays of electron and nuclear motions along CO dissociation trajectory in myoglobin revealed by ultrafast X-rays and quantum dynamics calculations

Proceedings of the National Academy of Sciences - PNAS, 2021-04, Vol.118 (14), p.1-11

2021

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Modeling L 2,3 -Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.1998-2006

2018

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Can Excited State Electronic Coherence Be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-03, Vol.121 (9), p.1932-1939

2017

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Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source

Faraday discussions, 2016-01, Vol.194, p.639-658

2016

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Density of States Guided Møller–Plesset Perturbation Theory

Journal of chemical theory and computation, 2014-05, Vol.10 (5), p.1910-1914

2014

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The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

The Journal of chemical physics, 2015-12, Vol.143 (23)

2015

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Modeling L^sub 2,3^-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.1998

2018

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Interplays of electron and nuclear motions along CO dissociation trajectory in myoglobin revealed by ultrafast X-rays and quantum dynamics calculations

Proceedings of the National Academy of Sciences - PNAS, 2021-03, Vol.118 (14)

2021

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Real-time time-dependent electronic structure theory: Real-time electronic structure theory

Wiley interdisciplinary reviews. Computational molecular science, 2017-09, Vol.8 (1)

2017

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Modeling Core Excitations and Preserving Spin Symmetry in Molecular Systems

Lestrange, Patrick J

2017

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The Chronus Quantum software package

Wiley interdisciplinary reviews. Computational molecular science, 2020-03, Vol.10 (2), p.e1436-n/a

2020

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Homebound Autologous Hematopoietic Cell Transplantation for Plasma Cell Disorders in an Urban Setting Is Safe for Patients and Preferred By Patients and Caregivers

Blood, 2018-11, Vol.132 (Supplement 1), p.2258-2258

2018

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The Chronus Quantum software package

Wiley interdisciplinary reviews. Computational molecular science, 2019-09, Vol.10 (2)

2019

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Real‐time time‐dependent electronic structure theory

Calibration of Energy-Specific TDDFT for Modeling K‑edge XAS Spectra of Light Elements

Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X‑ray Absorption Spectroscopy

Efficient Implementation of Variation after Projection Generalized Hartree–Fock

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K‑edge X‑ray Absorption Spectroscopy

The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

Modeling L2,3-Edge X‑ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

Interplays of electron and nuclear motions along CO dissociation trajectory in myoglobin revealed by ultrafast X-rays and quantum dynamics calculations

Modeling L 2,3 -Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

Can Excited State Electronic Coherence Be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers

Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source

Density of States Guided Møller–Plesset Perturbation Theory

The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

Modeling L^sub 2,3^-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

Interplays of electron and nuclear motions along CO dissociation trajectory in myoglobin revealed by ultrafast X-rays and quantum dynamics calculations

Real-time time-dependent electronic structure theory: Real-time electronic structure theory

Modeling Core Excitations and Preserving Spin Symmetry in Molecular Systems

The Chronus Quantum software package

Homebound Autologous Hematopoietic Cell Transplantation for Plasma Cell Disorders in an Urban Setting Is Safe for Patients and Preferred By Patients and Caregivers

The Chronus Quantum software package

Growth strategy and emerging markets

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