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Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra

The Journal of chemical physics, 2019-06, Vol.150 (23), p.234104-234104

2019

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Revealing the role of Σ3{112} Si grain boundary local structures in impurity segregation

Journal of applied physics, 2022-08, Vol.132 (8)

2022

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The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction

The Journal of chemical physics, 2013-10, Vol.139 (16), p.164121-164121

2013

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Role of exchange and correlation in high-harmonic generation spectra of H2, N2, and CO2: Real-time time-dependent electronic-structure approaches

The Journal of chemical physics, 2021-01, Vol.154 (1), p.014101-014101

2021

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Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets

The Journal of chemical physics, 2017-07, Vol.147 (1), p.014106-014106

2017

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Long-range corrected exchange-correlation kernels to describe excitons in second-harmonic generation

The Journal of chemical physics, 2019-12, Vol.151 (23), p.234111-234111

2019

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Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom

The Journal of chemical physics, 2022-12, Vol.157 (24), p.244104-244104

2022

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The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study

The Journal of chemical physics, 2021-11, Vol.155 (17), p.174704-174704

2021

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Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

The Journal of chemical physics, 2016-10, Vol.145 (14), p.144102-144102

2016

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Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom

The Journal of chemical physics, 2022-06, Vol.156 (22), p.224106-224106

2022

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Ab initio nonlinear optics in solids: linear electro-optic effect and electric-field induced second-harmonic generation

The European physical journal. ST, Special topics, 2023-09, Vol.232 (13), p.2231-2240

2023

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Time-dependent ab initio approaches for high-harmonic generation spectroscopy

Journal of physics. Condensed matter, 2022-02, Vol.34 (7), p.73001

2022

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Defects and strain enhancements of second-harmonic generation in Si/Ge superlattices

The Journal of chemical physics, 2014-06, Vol.140 (21), p.214705-214705

2014

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Role of Inner Molecular Orbitals in High-Harmonic Generation Spectra of Aligned Uracil

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-09, Vol.127 (35), p.7335-7343

2023

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Probing the molecular frame of uracil and thymine with high-harmonic generation spectroscopy

Physical chemistry chemical physics : PCCP, 2021-02, Vol.23 (6), p.3729-3738

2021

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Detecting the minimum in argon high-harmonic generation spectrum using Gaussian basis sets

Theoretical chemistry accounts, 2019-08, Vol.138 (8), p.1-5, Article 96

2019

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Detecting the minimum in argon high-harmonic generation spectrum using Gaussian basis sets

Theoretical chemistry accounts, 2019-08, Vol.138 (8)

2019

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Optimal-continuum and multicentered Gaussian basis sets for high-harmonic generation spectroscopy

Theoretical chemistry accounts, 2016-02, Vol.135 (2), Article 43

2016

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A TD-CIS study of high-harmonic generation of uracil cation fragments

Chemical physics, 2022-07, Vol.559, p.111515, Article 111515

2022

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Computation of high-harmonic generation spectra of H 2 and N 2 in intense laser pulses using quantum chemistry methods and time-dependent density functional theory

Molecular physics, 2012-05, Vol.110 (9-10), p.909-923

2012

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Role of exchange and correlation in high-harmonic generation spectra of H 2 , N 2 , and CO 2 : Real-time time-dependent electronic-structure approaches

The Journal of chemical physics, 2021-01, Vol.154 (1), p.014101

2021

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Ab initio study of oxygen segregation in silicon grain boundaries: The role of strain and vacancies

Acta materialia, 2021-02, Vol.204, p.116477, Article 116477

2021

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High-Harmonic Generation Spectroscopy of Gas-Phase Bromoform

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (11), p.2015-2024

2024

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design of bio-marker detection fluorescent probes

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (42), p.2863-28611

2023

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Effect of strain on interactions of Σ 3{111} silicon grain boundary with oxygen impurities from first‐principles

physica status solidi (b), 2021-11

2021

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Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra

Revealing the role of Σ3{112} Si grain boundary local structures in impurity segregation

The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction

Role of exchange and correlation in high-harmonic generation spectra of H2, N2, and CO2: Real-time time-dependent electronic-structure approaches

Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets

Long-range corrected exchange-correlation kernels to describe excitons in second-harmonic generation

Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom

The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study

Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom

Ab initio nonlinear optics in solids: linear electro-optic effect and electric-field induced second-harmonic generation

Time-dependent ab initio approaches for high-harmonic generation spectroscopy

Defects and strain enhancements of second-harmonic generation in Si/Ge superlattices

Role of Inner Molecular Orbitals in High-Harmonic Generation Spectra of Aligned Uracil

Probing the molecular frame of uracil and thymine with high-harmonic generation spectroscopy

Detecting the minimum in argon high-harmonic generation spectrum using Gaussian basis sets

Detecting the minimum in argon high-harmonic generation spectrum using Gaussian basis sets

Optimal-continuum and multicentered Gaussian basis sets for high-harmonic generation spectroscopy

A TD-CIS study of high-harmonic generation of uracil cation fragments

Computation of high-harmonic generation spectra of H 2 and N 2 in intense laser pulses using quantum chemistry methods and time-dependent density functional theory

Role of exchange and correlation in high-harmonic generation spectra of H 2 , N 2 , and CO 2 : Real-time time-dependent electronic-structure approaches

Ab initio study of oxygen segregation in silicon grain boundaries: The role of strain and vacancies

High-Harmonic Generation Spectroscopy of Gas-Phase Bromoform

design of bio-marker detection fluorescent probes

Effect of strain on interactions of Σ 3{111} silicon grain boundary with oxygen impurities from first‐principles

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