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Journal Articles

Time-dependent density functional theory with the orthogonal projector augmented wave method

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Minh Nguyen, Tim Duong, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144101 (2024)
https://doi.org/10.1063/5.0193343
Published: April 2024
View articletitled, Time-dependent density functional theory with the orthogonal projector augmented wave method
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Journal Articles

On the equivalence of the hybrid particle–field and Gaussian core models

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Morten Ledum, Samiran Sen, Sigbjørn Løland Bore, Michele Cascella
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 194902 (2023)
https://doi.org/10.1063/5.0145142
Published: May 2023
View articletitled, On the equivalence of the hybrid particle–field and Gaussian core models
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Journal Articles

Identification and correction of miscalibration artifacts based on force noise for optical tweezers experiments

Open Access
Marvin Freitag, Dieter Kamp, Marie Synakewicz, Johannes Stigler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 175101 (2021)
https://doi.org/10.1063/5.0063690
Published: November 2021
View articletitled, Identification and correction of miscalibration artifacts based on force noise for optical tweezers experiments
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Includes: Supplementary data
Journal Articles

The stress in a dispersion of mutually polarizable spheres

Open Access
K. M. Reed, J. W. Swan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 014903 (2021)
https://doi.org/10.1063/5.0052127
Published: July 2021
View articletitled, The stress in a dispersion of mutually polarizable spheres
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Journal Articles

Stochastic embedding DFT: Theory and application to p-nitroaniline in water

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Wenfei Li, Ming Chen, Eran Rabani, Roi Baer, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 174115 (2019)
https://doi.org/10.1063/1.5110226
Published: November 2019
View articletitled, Stochastic embedding DFT: Theory and application to p-nitroaniline in water
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Journal Articles

The interactions between thermodynamic anomalies

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Domagoj Fijan, Mark Wilson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 024502 (2019)
https://doi.org/10.1063/1.5103242
Published: July 2019
View articletitled, The interactions between thermodynamic anomalies
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Includes: Supplementary data
Journal Articles

A semianalytical “reverse” approach to link structure and microscopic interactions in two-Yukawa competing fluids

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Jean-Louis Bretonnet, Jean-Marc Bomont, Dino Costa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 234907 (2018)
https://doi.org/10.1063/1.5047448
Published: December 2018
View articletitled, A semianalytical “reverse” approach to link structure and microscopic interactions in two-Yukawa competing fluids
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Journal Articles

Inverse design of simple pair potentials for the self-assembly of complex structures

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Carl S. Adorf, James Antonaglia, Julia Dshemuchadse, Sharon C. Glotzer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 204102 (2018)
https://doi.org/10.1063/1.5063802
Published: November 2018
View articletitled, Inverse design of simple pair potentials for the self-assembly of complex structures
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Includes: Supplementary data
Journal Articles

Communication: Heterogeneous water dynamics on a clathrate hydrate lattice detected by multidimensional oxygen nuclear magnetic resonance

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Mischa Adjei-Acheamfour, Michael Storek, Roland Böhmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 181101 (2017)
https://doi.org/10.1063/1.4983043
Published: May 2017
View articletitled, Communication: Heterogeneous water dynamics on a clathrate hydrate lattice detected by multidimensional oxygen nuclear magnetic resonance
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Journal Articles

Vibrational spectroscopy via the Caldeira-Leggett model with anharmonic system potentials

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Fabian Gottwald, Sergei D. Ivanov, Oliver Kühn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 164102 (2016)
https://doi.org/10.1063/1.4946872
Published: April 2016
View articletitled, Vibrational spectroscopy via the Caldeira-Leggett model with anharmonic system potentials
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Journal Articles

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

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David J. Hardy, Matthew A. Wolff, Jianlin Xia, Klaus Schulten, Robert D. Skeel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 114112 (2016)
https://doi.org/10.1063/1.4943868
Published: March 2016
View articletitled, Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations
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Journal Articles

Supersampling method for efficient grid-based electronic structure calculations

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Seongok Ryu, Sunghwan Choi, Kwangwoo Hong, Woo Youn Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 094101 (2016)
https://doi.org/10.1063/1.4942925
Published: March 2016
View articletitled, Supersampling method for efficient grid-based electronic structure calculations
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Journal Articles

Multiscale Gaussian network model (mGNM) and multiscale anisotropic network model (mANM)

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Kelin Xia, Kristopher Opron, Guo-Wei Wei
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 204106 (2015)
https://doi.org/10.1063/1.4936132
Published: November 2015
View articletitled, Multiscale Gaussian network model (mGNM) and multiscale anisotropic network model (mANM)
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Journal Articles

Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

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Fabian Gottwald, Sven Karsten, Sergei D. Ivanov, Oliver Kühn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 244110 (2015)
https://doi.org/10.1063/1.4922941
Published: June 2015
View articletitled, Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations
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Includes: Supplementary data
Journal Articles

Driven polymer transport through a periodically patterned channel

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Timo Ikonen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 234906 (2014)
https://doi.org/10.1063/1.4883055
Published: June 2014
View articletitled, Driven polymer transport through a periodically patterned channel
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Journal Articles

Accurate complex scaling of three dimensional numerical potentials

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Alessandro Cerioni, Luigi Genovese, Ivan Duchemin, Thierry Deutsch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 204111 (2013)
https://doi.org/10.1063/1.4807495
Published: May 2013
View articletitled, Accurate complex scaling of three dimensional numerical potentials
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Journal Articles

Effective diffusivity through arrays of obstacles under zero-mean periodic driving forces

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J. Alvarez-Ramirez, L. Dagdug, F. J. Valdes-Parada
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 154109 (2012)
https://doi.org/10.1063/1.4758703
Published: October 2012
View articletitled, Effective diffusivity through arrays of obstacles under zero-mean periodic driving forces
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Journal Articles

Water-induced ethanol dewetting transition

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Xiuping Ren, Bo Zhou, Chunlei Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 024703 (2012)
https://doi.org/10.1063/1.4733719
Published: July 2012
View articletitled, Water-induced ethanol dewetting transition
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Journal Articles

Spontaneous tunneling and near-infrared-induced interconversion between the amino-hydroxy conformers of cytosine

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Igor Reva, Maciej J. Nowak, Leszek Lapinski, Rui Fausto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 064511 (2012)
https://doi.org/10.1063/1.3683217
Published: February 2012
View articletitled, Spontaneous tunneling and near-infrared-induced interconversion between the amino-hydroxy conformers of cytosine
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Includes: Supplementary data
Journal Articles

Nonlocal continuum electrostatic theory predicts surprisingly small energetic penalties for charge burial in proteins

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Jaydeep P. Bardhan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 104113 (2011)
https://doi.org/10.1063/1.3632995
Published: September 2011
View articletitled, Nonlocal continuum electrostatic theory predicts surprisingly small energetic penalties for charge burial in proteins
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Includes: Supplementary data