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Journal Articles

A second-order kinetic model for global analysis of vibrational polariton dynamics

Haochuan Mao, Wei Xiong

J. Chem. Phys. 161, 104201 (2024)

https://doi.org/10.1063/5.0222302

Published: September 2024

View article titled, A second-order kinetic model for global analysis of vibrational polariton dynamics

Journal Articles

Efficient real space formalism for hybrid density functionals

Xin Jing, Phanish Suryanarayana

J. Chem. Phys. 161, 084115 (2024)

https://doi.org/10.1063/5.0225396

Published: August 2024

View article titled, Efficient real space formalism for hybrid density functionals

Journal Articles

Mechanical response of double-stranded DNA: Bend, twist, and overwind

Xuankang Mou, Kai Liu, Linli He, Shiben Li

J. Chem. Phys. 161, 085102 (2024)

https://doi.org/10.1063/5.0216585

Published: August 2024

View article titled, Mechanical response of double-stranded DNA: Bend, twist, and overwind

Journal Articles

Origins of fine structure in DNA melting curves

Arevik V. Asatryan, Albert S. Benight, Artem V. Badasyan

J. Chem. Phys. 161, 055103 (2024)

https://doi.org/10.1063/5.0213526

Published: August 2024

View article titled, Origins of fine structure in DNA melting curves

Journal Articles

Using nested tensor train contracted basis functions with group theoretical techniques to compute (ro)-vibrational spectra of molecules with non-Abelian groups

Michaël Rey, Tucker Carrington, Jr.

J. Chem. Phys. 161, 044102 (2024)

https://doi.org/10.1063/5.0219434

Published: July 2024

View article titled, Using nested tensor train contracted basis functions with group theoretical techniques to compute (ro)-vibrational spectra of molecules with non-Abelian groups

Includes: Supplementary data

Journal Articles

Maximization of linear independence of basis function products

Georgii N. Sizov, Vincent Lazeran, Llorenç Balada Gaggioli, Viktor N. Staroverov

J. Chem. Phys. 160, 234106 (2024)

https://doi.org/10.1063/5.0210971

Published: June 2024

View article titled, Maximization of linear independence of basis function products

Journal Articles

Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

Robert Wodraszka, Tucker Carrington, Jr.

J. Chem. Phys. 160, 214121 (2024)

https://doi.org/10.1063/5.0214557

Published: June 2024

View article titled, Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

Journal Articles

AB-G₀W₀: A practical G₀W₀ method without frequency integration based on an auxiliary boson expansion

Johannes Tölle, Garnet Kin-Lic Chan

J. Chem. Phys. 160, 164108 (2024)

https://doi.org/10.1063/5.0195934

Published: April 2024

View article titled, AB-G0W0: A practical G0W0 method without frequency integration based on an auxiliary boson expansion

Journal Articles

Tensor-SqRA: Modeling the transition rates of interacting molecular systems in terms of potential energies

Alexander Sikorski, Amir Niknejad, Marcus Weber, Luca Donati

J. Chem. Phys. 160, 104112 (2024)

https://doi.org/10.1063/5.0187792

Published: March 2024

View article titled, Tensor-SqRA: Modeling the transition rates of interacting molecular systems in terms of potential energies

Journal Articles

Disentangling optical effects in 3D spiral-like, chiral plasmonic assemblies templated by a dark conglomerate liquid crystal

Dorota Szepke, Mateusz Zarzeczny, Mateusz Pawlak, Paweł Jarmuła, Atsushi Yoshizawa, Damian Pociecha, Wiktor Lewandowski

J. Chem. Phys. 160, 074201 (2024)

https://doi.org/10.1063/5.0179535

Published: February 2024

View article titled, Disentangling optical effects in 3D spiral-like, chiral plasmonic assemblies templated by a dark conglomerate liquid crystal

Includes: Supplementary data

Journal Articles

On the accuracy of the chemically significant eigenvalue method

Flemming Holtorf, William H. Green

J. Chem. Phys. 159, 144102 (2023)

https://doi.org/10.1063/5.0158782

Published: October 2023

View article titled, On the accuracy of the chemically significant eigenvalue method

Includes: Supplementary data

Journal Articles

Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree

Sangeeth Das Kallullathil, Tucker Carrington., Jr.

J. Chem. Phys. 158, 214102 (2023)

https://doi.org/10.1063/5.0149832

Published: June 2023

View article titled, Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree

Journal Articles

Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism

Johannes Tölle, Garnet Kin-Lic Chan

J. Chem. Phys. 158, 124123 (2023)

https://doi.org/10.1063/5.0139716

Published: March 2023

View article titled, Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism

Journal Articles

Neumann’s principle based eigenvector approach for deriving non-vanishing tensor elements for nonlinear optics

Zishan Wu, Wei Xiong

J. Chem. Phys. 157, 134702 (2022)

https://doi.org/10.1063/5.0118711

Published: October 2022

View article titled, Neumann’s principle based eigenvector approach for deriving non-vanishing tensor elements for nonlinear optics

Includes: Supplementary data

Journal Articles

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions

Selin Bac, Stephen Jon Quiton, Kareesa J. Kron, Jeongmin Chae, Urbashi Mitra, Shaama Mallikarjun Sharada

J. Chem. Phys. 156, 184119 (2022)

https://doi.org/10.1063/5.0091155

Published: May 2022

View article titled, A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions

Includes: Supplementary data

Journal Articles

An inverse averaging finite element method for solving three-dimensional Poisson–Nernst–Planck equations in nanopore system simulations

Qianru Zhang, Qin Wang, Linbo Zhang, Benzhuo Lu

J. Chem. Phys. 155, 194106 (2021)

https://doi.org/10.1063/5.0066194

Published: November 2021

View article titled, An inverse averaging finite element method for solving three-dimensional Poisson–Nernst–Planck equations in nanopore system simulations

Journal Articles

A projection-based reduced-order method for electron transport problems with long-range interactions

Weiqi Chu, Xiantao Li

J. Chem. Phys. 155, 114105 (2021)

https://doi.org/10.1063/5.0059355

Published: September 2021

View article titled, A projection-based reduced-order method for electron transport problems with long-range interactions

Journal Articles

A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures

Sandra M. V. Pinto, Nicola Tasinato, Vincenzo Barone, Laura Zanetti-Polzi, Isabella Daidone

J. Chem. Phys. 154, 084105 (2021)

https://doi.org/10.1063/5.0038913

Published: February 2021

View article titled, A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures

Includes: Supplementary data

Journal Articles

Anomalous diffusion of a dipole interacting with its surroundings

Y. P. Kalmykov, S. V. Titov, W. T. Coffey, M. Zarifakis, W. J. Dowling, A. S. Titov

J. Chem. Phys. 152, 114101 (2020)

https://doi.org/10.1063/1.5139954

Published: March 2020

View article titled, Anomalous diffusion of a dipole interacting with its surroundings

Journal Articles

Wigner numbers

Wesley D. Allen

J. Chem. Phys. 151, 244122 (2019)

https://doi.org/10.1063/1.5135721

Published: December 2019

View article titled, Wigner numbers

Includes: Supplementary data

NARROW

Topics

A second-order kinetic model for global analysis of vibrational polariton dynamics

Efficient real space formalism for hybrid density functionals

Mechanical response of double-stranded DNA: Bend, twist, and overwind

Origins of fine structure in DNA melting curves

Using nested tensor train contracted basis functions with group theoretical techniques to compute (ro)-vibrational spectra of molecules with non-Abelian groups

Maximization of linear independence of basis function products

Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

AB-G₀W₀: A practical G₀W₀ method without frequency integration based on an auxiliary boson expansion

Tensor-SqRA: Modeling the transition rates of interacting molecular systems in terms of potential energies

Disentangling optical effects in 3D spiral-like, chiral plasmonic assemblies templated by a dark conglomerate liquid crystal

On the accuracy of the chemically significant eigenvalue method

Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree

Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism

Neumann’s principle based eigenvector approach for deriving non-vanishing tensor elements for nonlinear optics

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions

An inverse averaging finite element method for solving three-dimensional Poisson–Nernst–Planck equations in nanopore system simulations

A projection-based reduced-order method for electron transport problems with long-range interactions

A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures

Anomalous diffusion of a dipole interacting with its surroundings

Wigner numbers

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