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A strict and internally consistent diabatic representation for coupled N-state diatomics: A hybrid asymptotic-property-based diabatization method

R. P. Brady

J. Chem. Phys. 162, 174105 (2025)

https://doi.org/10.1063/5.0260594

Published: May 2025

View article titled, A strict and internally consistent diabatic representation for coupled N-state diatomics: A hybrid asymptotic-property-based diabatization method

Journal Articles

Photoionization of aziridine: Nonadiabatic dynamics of the first six low-lying electronic states of the aziridine radical cation

Vadala Jhansi Rani, Arun Kumar Kanakati, S. Mahapatra

J. Chem. Phys. 161, 094302 (2024)

https://doi.org/10.1063/5.0215910

Published: September 2024

View article titled, Photoionization of aziridine: Nonadiabatic dynamics of the first six low-lying electronic states of the aziridine radical cation

Journal Articles

Theoretical description of photoinduced electron transfer in donor–acceptor supramolecular complexes based on carbon buckybowls

Raquel Rubert-Albiol, Jesús Cerdá, Joaquín Calbo, Lorenzo Cupellini, Enrique Ortí, Juan Aragó

J. Chem. Phys. 161, 014304 (2024)

https://doi.org/10.1063/5.0215339

Published: July 2024

View article titled, Theoretical description of photoinduced electron transfer in donor–acceptor supramolecular complexes based on carbon buckybowls

Journal Articles

The anion photoelectron spectrum and diabatization of tetrazolyl

Chris Avanessian, David R. Yarkony

J. Chem. Phys. 160, 214312 (2024)

https://doi.org/10.1063/5.0214635

Published: June 2024

View article titled, The anion photoelectron spectrum and diabatization of tetrazolyl

Journal Articles

Accurate diabatization based on combined-hyperbolic-inverse-power-representation: 1,2 ²A′ states of BeH 2 +

Yafu Guan, Qun Chen, António J. C. Varandas

J. Chem. Phys. 160, 154105 (2024)

https://doi.org/10.1063/5.0200732

Published: April 2024

View article titled, Accurate diabatization based on combined-hyperbolic-inverse-power-representation: 1,2 2A′ states of BeH 2 +

Includes: Supplementary data

Journal Articles

The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms

Nicole Weike, Wolfgang Eisfeld

J. Chem. Phys. 160, 064104 (2024)

https://doi.org/10.1063/5.0191529

Published: February 2024

View article titled, The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms

Journal Articles

Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model

Nicole Weike, Alexandra Viel, Wolfgang Eisfeld

J. Chem. Phys. 159, 244119 (2023)

https://doi.org/10.1063/5.0186787

Published: December 2023

View article titled, Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model

Journal Articles

Photoelectron spectra of benzene: Can path dependent diabatic surfaces provide unique observables?

Mantu Kumar Sah, Soumya Mukherjee, Swagato Saha, Koushik Naskar, Satrajit Adhikari

J. Chem. Phys. 159, 244116 (2023)

https://doi.org/10.1063/5.0177186

Published: December 2023

View article titled, Photoelectron spectra of benzene: Can path dependent diabatic surfaces provide unique observables?

Includes: Supplementary data

Journal Articles

The parallel-transported (quasi)-diabatic basis

Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik

J. Chem. Phys. 157, 184303 (2022)

https://doi.org/10.1063/5.0122781

Published: November 2022

View article titled, The parallel-transported (quasi)-diabatic basis

Journal Articles

A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spin

Yanze Wu, Xuezhi Bian, Jonathan I. Rawlinson, Robert G. Littlejohn, Joseph E. Subotnik

J. Chem. Phys. 157, 011101 (2022)

https://doi.org/10.1063/5.0093345

Published: July 2022

View article titled, A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spin

Includes: Supplementary data

Journal Articles

Development of a fully coupled diabatic spin–orbit model for the photodissociation of phenyl iodide

Nicole Weike, Emma Chanut, Hannes Hoppe, Wolfgang Eisfeld

J. Chem. Phys. 156, 224109 (2022)

https://doi.org/10.1063/5.0088205

Published: June 2022

View article titled, Development of a fully coupled diabatic spin–orbit model for the photodissociation of phenyl iodide

Includes: Supplementary data

Journal Articles

Polaritonic effects in the vibronic spectrum of molecules in an optical cavity

Marta L. Vidal, Frederick R. Manby, Peter J. Knowles

J. Chem. Phys. 156, 204119 (2022)

https://doi.org/10.1063/5.0089412

Published: May 2022

View article titled, Polaritonic effects in the vibronic spectrum of molecules in an optical cavity

Journal Articles

Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II

Orestis George Ziogos, Jochen Blumberger

J. Chem. Phys. 155, 244110 (2021)

https://doi.org/10.1063/5.0076555

Published: December 2021

View article titled, Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II

Includes: Supplementary data

Journal Articles

HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations

Orestis George Ziogos, Adam Kubas, Zdenek Futera, Weiwei Xie, Marcus Elstner, Jochen Blumberger

J. Chem. Phys. 155, 234115 (2021)

https://doi.org/10.1063/5.0076010

Published: December 2021

View article titled, HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations

Includes: Supplementary data

Journal Articles

A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH₂ system

You Li, Jingmin Liu, Jiarui Li, Yu Zhai, Jitai Yang, Zexing Qu, Hui Li

J. Chem. Phys. 155, 214102 (2021)

https://doi.org/10.1063/5.0072004

Published: December 2021

View article titled, A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH2 system

Includes: Supplementary data

Journal Articles

Multi-state formulation of the frozen-density embedding quasi-diabatization approach

Patrick Eschenbach, Denis G. Artiukhin, Johannes Neugebauer

J. Chem. Phys. 155, 174104 (2021)

https://doi.org/10.1063/5.0070486

Published: November 2021

View article titled, Multi-state formulation of the frozen-density embedding quasi-diabatization approach

Includes: Supplementary data

Journal Articles

Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic states

Yanze Wu, Joseph E. Subotnik

J. Chem. Phys. 154, 234101 (2021)

https://doi.org/10.1063/5.0054014

Published: June 2021

View article titled, Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic states

Includes: Supplementary data

Journal Articles

Wavepacket propagations for the early time dynamics of proton-coupled electron transfer in the charge-transfer state of NH₃Cl complex

Pinit Ariyageadsakul, Kyoung Koo Baeck

J. Chem. Phys. 154, 154305 (2021)

https://doi.org/10.1063/5.0046247

Published: April 2021

View article titled, Wavepacket propagations for the early time dynamics of proton-coupled electron transfer in the charge-transfer state of NH3Cl complex

Includes: Supplementary data

Journal Articles

How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?

Seonghoon Choi, Jiří Vaníček

J. Chem. Phys. 154, 124119 (2021)

https://doi.org/10.1063/5.0046067

Published: March 2021

View article titled, How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?

Includes: Supplementary data

Journal Articles

A beyond Born–Oppenheimer treatment of C₆H₆⁺ radical cation for diabatic surfaces: Photoelectron spectra of its neutral analog using time-dependent discrete variable representation

Soumya Mukherjee, Satyam Ravi, Koushik Naskar, Subhankar Sardar, Satrajit Adhikari

J. Chem. Phys. 154, 094306 (2021)

https://doi.org/10.1063/5.0040361

Published: March 2021

View article titled, A beyond Born–Oppenheimer treatment of C6H6+ radical cation for diabatic surfaces: Photoelectron spectra of its neutral analog using time-dependent discrete variable representation

Includes: Supplementary data

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A strict and internally consistent diabatic representation for coupled N-state diatomics: A hybrid asymptotic-property-based diabatization method

Photoionization of aziridine: Nonadiabatic dynamics of the first six low-lying electronic states of the aziridine radical cation

Theoretical description of photoinduced electron transfer in donor–acceptor supramolecular complexes based on carbon buckybowls

The anion photoelectron spectrum and diabatization of tetrazolyl

Accurate diabatization based on combined-hyperbolic-inverse-power-representation: 1,2 ²A′ states of BeH 2 +

The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms

Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model

Photoelectron spectra of benzene: Can path dependent diabatic surfaces provide unique observables?

The parallel-transported (quasi)-diabatic basis

A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spin

Development of a fully coupled diabatic spin–orbit model for the photodissociation of phenyl iodide

Polaritonic effects in the vibronic spectrum of molecules in an optical cavity

Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II

HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations

A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH₂ system

Multi-state formulation of the frozen-density embedding quasi-diabatization approach

Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic states

Wavepacket propagations for the early time dynamics of proton-coupled electron transfer in the charge-transfer state of NH₃Cl complex

How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?

A beyond Born–Oppenheimer treatment of C₆H₆⁺ radical cation for diabatic surfaces: Photoelectron spectra of its neutral analog using time-dependent discrete variable representation

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