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Simulated evolution of fluorophores for light emitting diodes

The Journal of chemical physics, 2015-03, Vol.142 (10), p.104104-104104

2015

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CAS without SCF—Why to use CASCI and where to get the orbitals

The Journal of chemical physics, 2021-03, Vol.154 (9), p.090902-090902

2021

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Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094310-094310

2021

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Configuration interaction singles natural orbitals: an orbital basis for an efficient and size intensive multireference description of electronic excited states

The Journal of chemical physics, 2015-01, Vol.142 (2), p.024102-024102

2015

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Permutationally Restrained Diabatization by Machine Intelligence

Journal of chemical theory and computation, 2021-02, Vol.17 (2), p.1106-1116

2021

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Beyond MD17: the reactive xxMD dataset

Scientific data, 2024-02, Vol.11 (1), p.222-222, Article 222

2024

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Optimal control of source–load–storage energy in DC microgrid based on the virtual energy storage system

Energy reports, 2023-12, Vol.9, p.621-630

2023

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Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors

The Journal of chemical physics, 2017-09, Vol.147 (9), p.094104-094104

2017

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Optimized Control of active loads in DC microgrids with virtual energy storage

Energy reports, 2022-11, Vol.8, p.13962-13969

2022

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Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

The Journal of chemical physics, 2019-09, Vol.151 (10)

2019

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ANT 2023: A program for adiabatic and nonadiabatic trajectories

Computer physics communications, 2024-03, Vol.296 (C), p.109021, Article 109021

2024

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Decoherence and Its Role in Electronically Nonadiabatic Dynamics

Journal of chemical theory and computation, 2023-01, Vol.19 (2), p.380-395

2023

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Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation

Chemical physics, 2018-11, Vol.515 (C), p.737-743

2018

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Diabatization by Machine Intelligence

Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6456-6464

2020

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Diabatic States of Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-02, Vol.126 (7), p.992-1018

2022

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Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients

Journal of chemical theory and computation, 2024-06, Vol.20 (11), p.4396-4426

2024

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Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-05, Vol.128 (18), p.3625-3634

2024

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Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5 A′ States and Fourteen Coupled 3 A′ States of O + O2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-02, Vol.128 (7), p.1207-1217

2024

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Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory

Journal of chemical theory and computation, 2020-07, Vol.16 (7), p.4337-4350

2020

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Semiclassical Multistate Dynamics for Six Coupled 5 A′ States of O + O2

Journal of chemical theory and computation, 2023-07, Vol.19 (14), p.4389-4401

2023

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Semiclassical Multistate Dynamics for Six Coupled 5A′ States of O + O2

Journal of chemical theory and computation, 2023-07, Vol.19 (14), p.4389-4401

2023

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Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1320-1328

2022

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Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?

Journal of the American Chemical Society, 2017-10, Vol.139 (39), p.13770-13778

2017

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Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation

Chemical physics, 2018-11, Vol.515 (C)

2018

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Parametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-06, Vol.127 (24), p.5287-5297

2023

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Simulated evolution of fluorophores for light emitting diodes

CAS without SCF—Why to use CASCI and where to get the orbitals

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

Configuration interaction singles natural orbitals: an orbital basis for an efficient and size intensive multireference description of electronic excited states

Permutationally Restrained Diabatization by Machine Intelligence

Beyond MD17: the reactive xxMD dataset

Optimal control of source–load–storage energy in DC microgrid based on the virtual energy storage system

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors

Optimized Control of active loads in DC microgrids with virtual energy storage

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

ANT 2023: A program for adiabatic and nonadiabatic trajectories

Decoherence and Its Role in Electronically Nonadiabatic Dynamics

Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation

Diabatization by Machine Intelligence

Diabatic States of Molecules

Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients

Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories

Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5 A′ States and Fourteen Coupled 3 A′ States of O + O2

Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory

Semiclassical Multistate Dynamics for Six Coupled 5 A′ States of O + O2

Semiclassical Multistate Dynamics for Six Coupled 5A′ States of O + O2

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?

Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation

Parametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential

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