1-20 of 67
Hooke's law
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Polymer dependent acoustic mode coupling and Hooke’s law spring constants in stacked gold nanoplates

Junzhong Wang, Mengying Li, Yiqi Jiang, Kuai Yu, Gregory V. Hartland, Guo Ping Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 144701 (2021)
https://doi.org/10.1063/5.0066661
Published: October 2021
View article titled, Polymer dependent acoustic mode coupling and Hooke’s law spring constants in stacked gold nanoplates
Open the PDF for Polymer dependent acoustic mode coupling and Hooke’s law spring constants in stacked gold nanoplates in another window
Includes: Supplementary data
Journal Articles

Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants

Vikram Khanna, Jamshed Anwar, Daan Frenkel, Michael F. Doherty, Baron Peters
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164509 (2021)
https://doi.org/10.1063/5.0044833
Published: April 2021
View article titled, Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants
Open the PDF for Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants in another window
Includes: Supplementary data
Journal Articles

Fully anharmonic infrared cascade spectra of polycyclic aromatic hydrocarbons

Cameron J. Mackie, Tao Chen, Alessandra Candian, Timothy J. Lee, Alexander G. G. M. Tielens
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 134302 (2018)
https://doi.org/10.1063/1.5038725
Published: October 2018
View article titled, Fully anharmonic infrared cascade spectra of polycyclic aromatic hydrocarbons
Open the PDF for Fully anharmonic infrared cascade spectra of polycyclic aromatic hydrocarbons in another window
Includes: Supplementary data
Journal Articles

Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results

Justin Z. Gong, Devin A. Matthews, P. Bryan Changala, John F. Stanton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 114102 (2018)
https://doi.org/10.1063/1.5040360
Published: September 2018
View article titled, Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results
Open the PDF for Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results in another window
Includes: Supplementary data
Journal Articles

Quantum chemical replica-exchange umbrella sampling molecular dynamics simulations reveal the formation mechanism of iron phthalocyanine from iron and phthalonitrile

Shingo Ito, Ying Wang, Yuko Okamoto, Stephan Irle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 072332 (2018)
https://doi.org/10.1063/1.5026956
Published: July 2018
View article titled, Quantum chemical replica-exchange umbrella sampling molecular dynamics simulations reveal the formation mechanism of iron phthalocyanine from iron and phthalonitrile
Open the PDF for Quantum chemical replica-exchange umbrella sampling molecular dynamics simulations reveal the formation mechanism of iron phthalocyanine from iron and phthalonitrile in another window
Includes: Supplementary data
Journal Articles

Stretching our understanding of C3: Experimental and theoretical spectroscopy of highly excited nν1 + mν3 states (n  ≤ 7 and m  ≤ 3)

Benjamin Schröder, Kirstin D. Doney, Peter Sebald, Dongfeng Zhao, Harold Linnartz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 014302 (2018)
https://doi.org/10.1063/1.5034092
Published: July 2018
View article titled, Stretching our understanding of C<sub>3</sub>: Experimental and theoretical spectroscopy of highly excited <em>nν</em><sub>1</sub> + <em>mν</em><sub>3</sub> states (<em>n</em>  ≤ 7 and <em>m</em>  ≤ 3)
Open the PDF for Stretching our understanding of C<sub>3</sub>: Experimental and theoretical spectroscopy of highly excited <em>nν</em><sub>1</sub> + <em>mν</em><sub>3</sub> states (<em>n</em>  ≤ 7 and <em>m</em>  ≤ 3) in another window
Includes: Supplementary data
Journal Articles

Collective variable discovery and enhanced sampling using autoencoders: Innovations in network architecture and error function design

Wei Chen, Aik Rui Tan, Andrew L. Ferguson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 072312 (2018)
https://doi.org/10.1063/1.5023804
Published: May 2018
View article titled, Collective variable discovery and enhanced sampling using autoencoders: Innovations in network architecture and error function design
Open the PDF for Collective variable discovery and enhanced sampling using autoencoders: Innovations in network architecture and error function design in another window
Journal Articles

Zero-point energy conservation in classical trajectory simulations: Application to H2CO

Kin Long Kelvin Lee, Mitchell S. Quinn, Stephen J. Kolmann, Scott H. Kable, Meredith J. T. Jordan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 194113 (2018)
https://doi.org/10.1063/1.5023508
Published: May 2018
View article titled, Zero-point energy conservation in classical trajectory simulations: Application to H<sub>2</sub>CO
Open the PDF for Zero-point energy conservation in classical trajectory simulations: Application to H<sub>2</sub>CO in another window
Includes: Supplementary data
Journal Articles

Salt effects in surfactant-free microemulsions

Sebastian Schöttl, Dominik Horinek
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 222818 (2018)
https://doi.org/10.1063/1.5022883
Published: March 2018
View article titled, Salt effects in surfactant-free microemulsions
Open the PDF for Salt effects in surfactant-free microemulsions in another window
Journal Articles

Langevin synchronization in a time-dependent, harmonic basin: An exact solution in 1D

A. Cadilhe, Arthur F. Voter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 084107 (2018)
https://doi.org/10.1063/1.5016632
Published: February 2018
View article titled, Langevin synchronization in a time-dependent, harmonic basin: An exact solution in 1D
Open the PDF for Langevin synchronization in a time-dependent, harmonic basin: An exact solution in 1D in another window
Journal Articles

Properties of closed-shell superheavy element hydrides and halides using coupled-cluster method and density functional theory with spin-orbit coupling

Minggang Guo, Zhanli Cao, Zhifan Wang, Fan Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 044304 (2018)
https://doi.org/10.1063/1.5011648
Published: January 2018
View article titled, Properties of closed-shell superheavy element hydrides and halides using coupled-cluster method and density functional theory with spin-orbit coupling
Open the PDF for Properties of closed-shell superheavy element hydrides and halides using coupled-cluster method and density functional theory with spin-orbit coupling in another window
Includes: Supplementary data
Journal Articles

Transition paths in single-molecule force spectroscopy

Pilar Cossio, Gerhard Hummer, Attila Szabo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 123309 (2018)
https://doi.org/10.1063/1.5004767
Published: December 2017
View article titled, Transition paths in single-molecule force spectroscopy
Open the PDF for Transition paths in single-molecule force spectroscopy in another window
Includes: Supplementary data
Journal Articles

Harmonic-phase path-integral approximation of thermal quantum correlation functions

Christopher Robertson, Scott Habershon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 102316 (2018)
https://doi.org/10.1063/1.5002189
Published: November 2017
View article titled, Harmonic-phase path-integral approximation of thermal quantum correlation functions
Open the PDF for Harmonic-phase path-integral approximation of thermal quantum correlation functions in another window
Journal Articles

Force probe simulations using a hybrid scheme with virtual sites

Editor’s Pick
Ken Schäfer, Marco Oestereich, Jürgen Gauss, Gregor Diezemann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 134909 (2017)
https://doi.org/10.1063/1.4986194
Published: October 2017
View article titled, Force probe simulations using a hybrid scheme with virtual sites
Open the PDF for Force probe simulations using a hybrid scheme with virtual sites in another window
Includes: Supplementary data
Journal Articles

Links between the charge model and bonded parameter force constants in biomolecular force fields

David S. Cerutti, Karl T. Debiec, David A. Case, Lillian T. Chong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 161730 (2017)
https://doi.org/10.1063/1.4985866
Published: October 2017
View article titled, Links between the charge model and bonded parameter force constants in biomolecular force fields
Open the PDF for Links between the charge model and bonded parameter force constants in biomolecular force fields in another window
Includes: Supplementary data
Journal Articles

Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate

Piotr Ordon, Ludwik Komorowski, Mateusz Jedrzejewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 134109 (2017)
https://doi.org/10.1063/1.4995028
Published: October 2017
View article titled, Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate
Open the PDF for Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate in another window
Includes: Supplementary data
Journal Articles

Multi-dimensional virtual system introduced to enhance canonical sampling

Junichi Higo, Kota Kasahara, Haruki Nakamura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 134102 (2017)
https://doi.org/10.1063/1.4986129
Published: October 2017
View article titled, Multi-dimensional virtual system introduced to enhance canonical sampling
Open the PDF for Multi-dimensional virtual system introduced to enhance canonical sampling in another window
Journal Articles

Quasiharmonic analysis of protein energy landscapes from pressure-temperature molecular dynamics simulations

Jocelyn M. Rodgers, Russell J. Hemley, Toshiko Ichiye
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 125103 (2017)
https://doi.org/10.1063/1.5003823
Published: September 2017
View article titled, Quasiharmonic analysis of protein energy landscapes from pressure-temperature molecular dynamics simulations
Open the PDF for Quasiharmonic analysis of protein energy landscapes from pressure-temperature molecular dynamics simulations in another window
Includes: Supplementary data
Journal Articles

Toward the laboratory identification of the not-so-simple NS2 neutral and anion isomers

Ryan C. Fortenberry, Russell Thackston, Joseph S. Francisco, Timothy J. Lee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 074303 (2017)
https://doi.org/10.1063/1.4985901
Published: August 2017
View article titled, Toward the laboratory identification of the not-so-simple NS<sub>2</sub> neutral and anion isomers
Open the PDF for Toward the laboratory identification of the not-so-simple NS<sub>2</sub> neutral and anion isomers in another window
Includes: Supplementary data
Journal Articles

Reducing the cost of using collocation to compute vibrational energy levels: Results for CH2NH

Gustavo Avila, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 064103 (2017)
https://doi.org/10.1063/1.4994920
Published: August 2017
View article titled, Reducing the cost of using collocation to compute vibrational energy levels: Results for CH<sub>2</sub>NH
Open the PDF for Reducing the cost of using collocation to compute vibrational energy levels: Results for CH<sub>2</sub>NH in another window