1-20 of 285
Density of states
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Stringlet excitation model of the boson peak

Cunyuan Jiang, Matteo Baggioli, Jack F. Douglas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214505 (2024)
https://doi.org/10.1063/5.0210057
Published: June 2024
View article titled, Stringlet excitation model of the boson peak
Open the PDF for Stringlet excitation model of the boson peak in another window
Journal Articles

Open-boundary cluster model with a parameter-free complex absorbing potential

Kosuke Imamura, Tomokazu Yasuike, Hirofumi Sato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034103 (2024)
https://doi.org/10.1063/5.0184571
Published: January 2024
View article titled, Open-boundary cluster model with a parameter-free complex absorbing potential
Open the PDF for Open-boundary cluster model with a parameter-free complex absorbing potential in another window
Journal Articles

Scaling regimes and fluctuations of observables in computer glasses approaching the unjamming transition

Julia A. Giannini, Edan Lerner, Francesco Zamponi, M. Lisa Manning
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034502 (2024)
https://doi.org/10.1063/5.0176713
Published: January 2024
View article titled, Scaling regimes and fluctuations of observables in computer glasses approaching the unjamming transition
Open the PDF for Scaling regimes and fluctuations of observables in computer glasses approaching the unjamming transition in another window
Journal Articles

Electronic and spin states at edges of finite p-orbital helical atomic chain

Takemitsu Kato, Yasuhiro Utsumi, Ora Entin-Wohlman, Amnon Aharony
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244101 (2023)
https://doi.org/10.1063/5.0160051
Published: December 2023
View article titled, Electronic and spin states at edges of finite <em>p</em>-orbital helical atomic chain
Open the PDF for Electronic and spin states at edges of finite <em>p</em>-orbital helical atomic chain in another window
Journal Articles

Hydrogen-mediated polarity compensation on the (110) surface terminations of ABO3 perovskites

Victor Fung, Guoxiang Hu, Zili Wu, De-en Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174706 (2023)
https://doi.org/10.1063/5.0161435
Published: November 2023
View article titled, Hydrogen-mediated polarity compensation on the (110) surface terminations of ABO<sub>3</sub> perovskites
Open the PDF for Hydrogen-mediated polarity compensation on the (110) surface terminations of ABO<sub>3</sub> perovskites in another window
Includes: Supplementary data
Journal Articles

A fresh look at the vibrational and thermodynamic properties of liquids within the soft potential model

Haichen Xu, Matteo Baggioli, Tom Keyes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154501 (2023)
https://doi.org/10.1063/5.0158089
Published: October 2023
View article titled, A fresh look at the vibrational and thermodynamic properties of liquids within the soft potential model
Open the PDF for A fresh look at the vibrational and thermodynamic properties of liquids within the soft potential model in another window
Journal Articles

Thermal transport across TiO2–H2O interface involving water dissociation: Ab initio-assisted deep potential molecular dynamics

Zhiqiang Li, Jian Wang, Chao Yang, Linhua Liu, Jia-Yue Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144701 (2023)
https://doi.org/10.1063/5.0167238
Published: October 2023
View article titled, Thermal transport across TiO<sub>2</sub>–H<sub>2</sub>O interface involving water dissociation: <em>Ab initio</em>-assisted deep potential molecular dynamics
Open the PDF for Thermal transport across TiO<sub>2</sub>–H<sub>2</sub>O interface involving water dissociation: <em>Ab initio</em>-assisted deep potential molecular dynamics in another window
Includes: Supplementary data
Journal Articles

A spectrum adaptive kernel polynomial method

Tyler Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114101 (2023)
https://doi.org/10.1063/5.0166678
Published: September 2023
View article titled, A spectrum adaptive kernel polynomial method
Open the PDF for A spectrum adaptive kernel polynomial method in another window
Journal Articles

Superconductivity determined by the S–H framework in CH4-inserted S–H framework hydrides under high pressures

Shunwei Yao, Wenjing Hu, Ben Wang, Lin Peng, Tingting Shi, Xiaolin Liu, Jing Chen, Jia Lin, Dao-Xin Yao, Xianfeng Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044714 (2023)
https://doi.org/10.1063/5.0158303
Published: July 2023
View article titled, Superconductivity determined by the S–H framework in CH<sub>4</sub>-inserted S–H framework hydrides under high pressures
Open the PDF for Superconductivity determined by the S–H framework in CH<sub>4</sub>-inserted S–H framework hydrides under high pressures in another window
Includes: Supplementary data
Journal Articles

Real-space solution to the electronic structure problem for nearly a million electrons

Mehmet Dogan, Kai-Hsin Liou, James R. Chelikowsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244114 (2023)
https://doi.org/10.1063/5.0150864
Published: June 2023
View article titled, Real-space solution to the electronic structure problem for nearly a million electrons
Open the PDF for Real-space solution to the electronic structure problem for nearly a million electrons in another window
Journal Articles

Boson-peak vibrational modes in glasses feature hybridized phononic and quasilocalized excitations

Edan Lerner, Eran Bouchbinder
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 194503 (2023)
https://doi.org/10.1063/5.0147889
Published: May 2023
View article titled, Boson-peak vibrational modes in glasses feature hybridized phononic and quasilocalized excitations
Open the PDF for Boson-peak vibrational modes in glasses feature hybridized phononic and quasilocalized excitations in another window
Journal Articles

Effect of surface functional groups on MXene conductivity

Rabi Khanal, Stephan Irle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 194701 (2023)
https://doi.org/10.1063/5.0141589
Published: May 2023
View article titled, Effect of surface functional groups on MXene conductivity
Open the PDF for Effect of surface functional groups on MXene conductivity in another window
Includes: Supplementary data
Journal Articles

Non-phononic density of states of two-dimensional glasses revealed by random pinning

Kumpei Shiraishi, Hideyuki Mizuno, Atsushi Ikeda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174502 (2023)
https://doi.org/10.1063/5.0142648
Published: May 2023
View article titled, Non-phononic density of states of two-dimensional glasses revealed by random pinning
Open the PDF for Non-phononic density of states of two-dimensional glasses revealed by random pinning in another window
Journal Articles

Electrolyte effect for carbon dioxide reduction reaction on copper electrode interface: A DFT prediction

Xia-Guang Zhang, Yu Zhao, Si Chen, Shu-Ming Xing, Jin-Chao Dong, Jian-Feng Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 094704 (2023)
https://doi.org/10.1063/5.0139463
Published: March 2023
View article titled, Electrolyte effect for carbon dioxide reduction reaction on copper electrode interface: A DFT prediction
Open the PDF for Electrolyte effect for carbon dioxide reduction reaction on copper electrode interface: A DFT prediction in another window
Includes: Supplementary data
Journal Articles

Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processes

Featured
J. Charlie Maier, Nicholas E. Jackson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174102 (2022)
https://doi.org/10.1063/5.0101038
Published: November 2022
View article titled, Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processes
Open the PDF for Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processes in another window
Includes: Supplementary data
Journal Articles

Development of efficient computational analysis of difference infrared and Raman spectroscopies

Tomonori Hirano, Naoya Yazawa, Lin Wang, Akihiro Morita
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124105 (2022)
https://doi.org/10.1063/5.0108934
Published: September 2022
View article titled, Development of efficient computational analysis of difference infrared and Raman spectroscopies
Open the PDF for Development of efficient computational analysis of difference infrared and Raman spectroscopies in another window
Journal Articles

Accuracy of approximate methods for the calculation of absorption-type linear spectra with a complex system–bath coupling

J. A. Nöthling, Tomáš Mančal, T. P. J. Krüger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 095103 (2022)
https://doi.org/10.1063/5.0100977
Published: September 2022
View article titled, Accuracy of approximate methods for the calculation of absorption-type linear spectra with a complex system–bath coupling
Open the PDF for Accuracy of approximate methods for the calculation of absorption-type linear spectra with a complex system–bath coupling in another window
Includes: Supplementary data
Journal Articles

Changes in the hydrogen nuclear kinetic energy across the several phases of methylammonium lead tribromide

Editor’s Pick
Giovanni Romanelli, Carla Andreani, Laura Fazi, Arthur Ishteev, Kamilla Konstantinova, Enrico Preziosi, Roberto Senesi, Aldo Di Carlo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094501 (2022)
https://doi.org/10.1063/5.0104917
Published: September 2022
View article titled, Changes in the hydrogen nuclear kinetic energy across the several phases of methylammonium lead tribromide
Open the PDF for Changes in the hydrogen nuclear kinetic energy across the several phases of methylammonium lead tribromide in another window
Includes: Supplementary data
Journal Articles

Size-dependent effects of the thermal transport at gold nanoparticle–water interfaces

Oscar Gutiérrez-Varela, Samy Merabia, Ruben Santamaria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084702 (2022)
https://doi.org/10.1063/5.0096033
Published: August 2022
View article titled, Size-dependent effects of the thermal transport at gold nanoparticle–water interfaces
Open the PDF for Size-dependent effects of the thermal transport at gold nanoparticle–water interfaces in another window
Includes: Supplementary data
Journal Articles

Density of states below the first sound mode in 3D glasses

Lijin Wang, Licun Fu, Yunhuan Nie
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074502 (2022)
https://doi.org/10.1063/5.0102081
Published: August 2022
View article titled, Density of states below the first sound mode in 3D glasses
Open the PDF for Density of states below the first sound mode in 3D glasses in another window