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Michael L. Klein
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Journal Articles

Molecular dynamics studies of knotted polymers

Mark DelloStritto, Cristian Micheletti, Michael L. Klein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244904 (2024)
https://doi.org/10.1063/5.0237773
Published: December 2024
View article titled, Molecular dynamics studies of knotted polymers
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Journal Articles

Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r2SCAN functional

Mark J. DelloStritto, Aaron D. Kaplan, John P. Perdew, Michael L. Klein
Journal: APL Materials
APL Mater. 11, 060702 (2023)
https://doi.org/10.1063/5.0146967
Published: June 2023
View article titled, Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r<sup>2</sup>SCAN functional
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Includes: Supplementary data
Journal Articles

A new perspective on lone pair dynamics in halide perovskites

Richard C. Remsing, Michael L. Klein
Journal: APL Materials
APL Mater. 8, 050902 (2020)
https://doi.org/10.1063/5.0001908
Published: May 2020
View article titled, A new perspective on lone pair dynamics in halide perovskites
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Journal Articles

Divining the shape of nascent polymer crystal nuclei

Kyle Wm. Hall, Timothy W. Sirk, Simona Percec, Michael L. Klein, Wataru Shinoda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 144901 (2019)
https://doi.org/10.1063/1.5123983
Published: October 2019
View article titled, Divining the shape of nascent polymer crystal nuclei
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Includes: Supplementary data
Journal Articles

A coarse-grain model for entangled polyethylene melts and polyethylene crystallization

Kyle Wm. Hall, Timothy W. Sirk, Michael L. Klein, Wataru Shinoda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 244901 (2019)
https://doi.org/10.1063/1.5092229
Published: June 2019
View article titled, A coarse-grain model for entangled polyethylene melts and polyethylene crystallization
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Journal Articles

Polymer nucleation under high-driving force, long-chain conditions: Heat release and the separation of time scales

Kyle Wm. Hall, Simona Percec, Michael L. Klein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 114901 (2019)
https://doi.org/10.1063/1.5084773
Published: March 2019
View article titled, Polymer nucleation under high-driving force, long-chain conditions: Heat release and the separation of time scales
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Includes: Supplementary data
Journal Articles

Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes

Christopher M. MacDermaid, Hemant K. Kashyap, Russell H. DeVane, Wataru Shinoda, Jeffery B. Klauda, Michael L. Klein, Giacomo Fiorin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 243144 (2015)
https://doi.org/10.1063/1.4937153
Published: December 2015
View article titled, Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes
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Includes: Supplementary data
Journal Articles

Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanism

Shuhei Kawamoto, Michael L. Klein, Wataru Shinoda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 243112 (2015)
https://doi.org/10.1063/1.4933087
Published: October 2015
View article titled, Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanism
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Includes: Supplementary data
Journal Articles

Dehydration of multilamellar fatty acid membranes: Towards a computational model of the stratum corneum

Christopher M. MacDermaid, Russell H. DeVane, Michael L. Klein, Giacomo Fiorin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 22D526 (2014)
https://doi.org/10.1063/1.4902363
Published: December 2014
View article titled, Dehydration of multilamellar fatty acid membranes: Towards a computational model of the stratum corneum
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Journal Articles

Hydration structure of salt solutions from ab initio molecular dynamics

Arindam Bankura, Vincenzo Carnevale, Michael L. Klein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 014501 (2013)
https://doi.org/10.1063/1.4772761
Published: January 2013
View article titled, Hydration structure of salt solutions from <em>ab initio</em> molecular dynamics
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Includes: Supplementary data
Journal Articles

Rotational dynamics of benzene and water in an ionic liquid explored via molecular dynamics simulations and NMR T1 measurements

Yoshiro Yasaka, Michael L. Klein, Masaru Nakahara, Nobuyuki Matubayasi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 074508 (2012)
https://doi.org/10.1063/1.3685100
Published: February 2012
View article titled, Rotational dynamics of benzene and water in an ionic liquid explored via molecular dynamics simulations and NMR <em>T</em><sub>1</sub> measurements
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Includes: Supplementary data
Journal Articles

Communication: Exploring the reorientation of benzene in an ionic liquid via molecular dynamics: Effect of temperature and solvent effective charge on the slow dynamics

Yoshiro Yasaka (八坂 　能郎), Michael L. Klein, Masaru Nakahara (中原 　勝), Nobuyuki Matubayasi (松林　 伸幸)
Journal: The Journal of Chemical Physics
J. Chem. Phys. 134, 191101 (2011)
https://doi.org/10.1063/1.3592530
Published: May 2011
View article titled, Communication: Exploring the reorientation of benzene in an ionic liquid via molecular dynamics: Effect of temperature and solvent effective charge on the slow dynamics
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Journal Articles

Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections

Sundaram Balasubramanian, Axel Kohlmeyer, Michael L. Klein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 131, 144506 (2009)
https://doi.org/10.1063/1.3245962
Published: October 2009
View article titled, <em>Ab initio</em> molecular dynamics study of supercritical carbon dioxide including dispersion corrections
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Journal Articles

Diabatic free energy curves and coordination fluctuations for the aqueous Ag + ∕ Ag 2 + redox couple: A biased Born-Oppenheimer molecular dynamics investigation

Jochen Blumberger, Ivano Tavernelli, Michael L. Klein, Michiel Sprik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 124, 064507 (2006)
https://doi.org/10.1063/1.2162881
Published: February 2006
View article titled, Diabatic free energy curves and coordination fluctuations for the aqueous Ag + ∕ Ag 2 + redox couple: A biased Born-Oppenheimer molecular dynamics investigation
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Magazine Articles

Shuichi Nosé

Yosuke Kataoka, Michael L. Klein
Journal: Physics Today
Physics Today 59, 67–68 (2006)
https://doi.org/10.1063/1.2186290
Published: February 2006
View article titled, Shuichi Nosé
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Journal Articles

The effect of proton disorder on the structure of ice-Ih: A theoretical study

Jer-Lai Kuo, Michael L. Klein, Werner F. Kuhs
Journal: The Journal of Chemical Physics
J. Chem. Phys. 123, 134505 (2005)
https://doi.org/10.1063/1.2036971
Published: October 2005
View article titled, The effect of proton disorder on the structure of ice-Ih: A theoretical study
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Journal Articles

Incorporating a hydrophobic solid into a coarse grain liquid framework: Graphite in an aqueous amphiphilic environment

Steven O. Nielsen, Goundla Srinivas, Michael L. Klein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 123, 124907 (2005)
https://doi.org/10.1063/1.2009734
Published: September 2005
View article titled, Incorporating a hydrophobic solid into a coarse grain liquid framework: Graphite in an aqueous amphiphilic environment
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Journal Articles

Protonated clathrate cages enclosing neutral water molecules: H + ( H 2 O ) 21 and H + ( H 2 O ) 28

Chih-Che Wu, Chih-Kai Lin, Huan-Cheng Chang, Jyh-Chiang Jiang, Jer-Lai Kuo, Michael L. Klein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 122, 074315 (2005)
https://doi.org/10.1063/1.1843816
Published: February 2005
View article titled, Protonated clathrate cages enclosing neutral water molecules: H + ( H 2 O ) 21 and H + ( H 2 O ) 28
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Journal Articles

Structure of protonated water clusters: Low-energy structures and finite temperature behavior

Jer-Lai Kuo, Michael L. Klein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 122, 024516 (2005)
https://doi.org/10.1063/1.1832597
Published: December 2004
View article titled, Structure of protonated water clusters: Low-energy structures and finite temperature behavior
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Journal Articles

Dissociation of hydrogen fluoride in HF(H 2 O ) 7

Jer-Lai Kuo, Michael L. Klein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 120, 4690–4695 (2004)
https://doi.org/10.1063/1.1644793
Published: March 2004
View article titled, Dissociation of hydrogen fluoride in HF(H 2 O ) 7
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