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Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

The journal of physical chemistry letters, 2016-10, Vol.7 (20), p.4072-4078

2016

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A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.3104-3114

2015

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The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2439-2445

2018

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Nonadiabatic Molecular Dynamics Study of the cis–trans Photoisomerization of Azobenzene Excited to the S 1 State

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (41), p.11136-11143

2011

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Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer

Journal of chemical theory and computation, 2019-04, Vol.15 (4), p.2206-2220

2019

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Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1370-1382

2018

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Quantum information-based analysis of electron-deficient bonds

The Journal of chemical physics, 2019-05, Vol.150 (20), p.204117-204117

2019

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Theoretical Investigation of the Effect of Alkylation and Bromination on Intersystem Crossing in BODIPY-Based Photosensitizers

The journal of physical chemistry. B, 2021-10, Vol.125 (42), p.11617-11627

2021

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Hilbert space multireference coupled cluster tailored by matrix product states

The Journal of chemical physics, 2023-12, Vol.159 (22)

2023

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Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain

The Journal of chemical physics, 2020-05, Vol.152 (17), p.174107-174107

2020

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Newton‑X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

Journal of chemical theory and computation, 2022-11, Vol.18 (11), p.6851-6865

2022

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Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5‑Aza-cytosine, and the Triazine Family: Quantum Mechanics–Molecular Mechanics Studies

Journal of chemical theory and computation, 2023-04, Vol.19 (7), p.1976-1985

2023

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Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen)

The Journal of chemical physics, 2019-08, Vol.151 (8), p.084112-084112

2019

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Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3028-3040

2020

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Photophysics of BODIPY-Based Photosensitizer for Photodynamic Therapy: Surface Hopping and Classical Molecular Dynamics

Journal of chemical theory and computation, 2019-09, Vol.15 (9), p.5046-5057

2019

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Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

Physical chemistry chemical physics : PCCP, 2019-02, Vol.21 (9), p.5022-5038

2019

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Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

Chemical physics, 2010-09, Vol.375 (1), p.26-34

2010

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Bodipy-Based Photosensitizer for Photodynamic Therapy - Photophysics and Membrane Localisation Via Classical Molecular Dynamics and Surface Hopping

Biophysical journal, 2020-02, Vol.118 (3), p.79a-79a

2020

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Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (41), p.11428-11437

2011

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Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory

The Journal of chemical physics, 2015-03, Vol.142 (11), p.114106-114106

2015

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Adiabatic state preparation study of methylene

The Journal of chemical physics, 2014-06, Vol.140 (21), p.214111-214111

2014

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A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene

The Journal of chemical physics, 2017-03, Vol.146 (11), p.114101-114101

2017

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Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

The journal of physical chemistry letters, 2017-01, Vol.8 (1), p.291-291

2017

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Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation study

International journal of quantum chemistry, 2016-09, Vol.116 (18), p.1328-1336

2016

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Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism

Journal of chemical theory and computation, 2012-02, Vol.8 (2), p.487-497

2012

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Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method

The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies

Nonadiabatic Molecular Dynamics Study of the cis–trans Photoisomerization of Azobenzene Excited to the S 1 State

Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer

Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method

Quantum information-based analysis of electron-deficient bonds

Theoretical Investigation of the Effect of Alkylation and Bromination on Intersystem Crossing in BODIPY-Based Photosensitizers

Hilbert space multireference coupled cluster tailored by matrix product states

Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain

Newton‑X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5‑Aza-cytosine, and the Triazine Family: Quantum Mechanics–Molecular Mechanics Studies

Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen)

Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)

Photophysics of BODIPY-Based Photosensitizer for Photodynamic Therapy: Surface Hopping and Classical Molecular Dynamics

Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

Bodipy-Based Photosensitizer for Photodynamic Therapy - Photophysics and Membrane Localisation Via Classical Molecular Dynamics and Surface Hopping

Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study

Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory

Adiabatic state preparation study of methylene

A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene

Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: A simulated phase estimation study

Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism

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