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Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis

The Journal of chemical physics, 2021-08, Vol.155 (6), p.064107-064107

2021

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Turn-on chemiluminescence probes and dual-amplification of signal for detection of amyloid beta species in vivo

Nature communications, 2020-08, Vol.11 (1), p.4052-4052, Article 4052

2020

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Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis

Chemical science (Cambridge), 2018-12, Vol.9 (45), p.8598-8607

2018

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Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin Reaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-07, Vol.123 (26), p.5580-5589

2019

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Bridging semiempirical and ab initio QM/MM potentials by Gaussian process regression and its sparse variants for free energy simulation

The Journal of chemical physics, 2023-08, Vol.159 (5)

2023

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Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks

The Journal of chemical physics, 2014-07, Vol.141 (2), p.024102-024102

2014

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Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges

The Journal of chemical physics, 2022-06, Vol.156 (21), p.210901-210901

2022

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General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

The Journal of chemical physics, 2012-05, Vol.136 (20), p.204103-204103-17

2012

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Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.587-600

2020

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Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles

The Journal of chemical physics, 2022-10, Vol.157 (16), p.164110-164110

2022

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Analytical gradients and derivative couplings for the TDDFT-1D method

The Journal of chemical physics, 2022-12, Vol.157 (24), p.244110-244110

2022

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Charge reduction in ions in the ionic liquid 1-ethy-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide on the Au(111) surface

Theoretical chemistry accounts, 2020-02, Vol.139 (2), Article 24

2020

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A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

The Journal of chemical physics, 2021-01, Vol.154 (2), p.024115-024115

2021

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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

The Journal of chemical physics, 2016-09, Vol.145 (12), p.124106-124106

2016

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Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

The Journal of chemical physics, 2022-03, Vol.156 (12), p.124104-124104

2022

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General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks

The Journal of chemical physics, 2013-10, Vol.139 (13), p.134105-134105

2013

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Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters

Molecules (Basel, Switzerland), 2018-09, Vol.23 (10), p.2466

2018

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Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations

Molecules (Basel, Switzerland), 2018-09, Vol.23 (10), p.2500

2018

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TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings

The Journal of chemical physics, 2020-01, Vol.152 (4), p.044112-044112

2020

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Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean Force

Journal of chemical theory and computation, 2021-08, Vol.17 (8), p.4961-4980

2021

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Extension of the Effective Fragment Potential Method to Macromolecules

The journal of physical chemistry. B, 2016-07, Vol.120 (27), p.6562-6574

2016

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Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation

The Journal of chemical physics, 2014-07, Vol.141 (2), p.024114-024114

2014

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The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

The Journal of chemical physics, 2003-03, Vol.118 (11), p.4807-4818

2003

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Perceptions of Oral Nicotine Pouches on Reddit: Observational Study

Journal of medical Internet research, 2022-07, Vol.24 (7), p.e37071-e37071

2022

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Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

Physical chemistry chemical physics : PCCP, 2020-12, Vol.22 (46), p.26852-26864

2020

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Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis

Turn-on chemiluminescence probes and dual-amplification of signal for detection of amyloid beta species in vivo

Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis

Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin Reaction

Bridging semiempirical and ab initio QM/MM potentials by Gaussian process regression and its sparse variants for free energy simulation

Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks

Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores

Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles

Analytical gradients and derivative couplings for the TDDFT-1D method

Charge reduction in ions in the ionic liquid 1-ethy-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide on the Au(111) surface

A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks

Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters

Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations

TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings

Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean Force

Extension of the Effective Fragment Potential Method to Macromolecules

Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation

The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

Perceptions of Oral Nicotine Pouches on Reddit: Observational Study

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

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