Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 20 of 91

1.

Crystal Structure Prediction via Basin-Hopping Global Optimization Employing Tiny Periodic Simulation Cells, with Application to Water-Ice.

Burnham CJ, English NJ.

J Chem Theory Comput. 2019 Jun 11;15(6):3889-3900. doi: 10.1021/acs.jctc.9b00073. Epub 2019 May 14.

PMID:
31084025
2.

Mechanisms of Iodide⁻Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration.

Byrne A, Bringa EM, Del Pópolo MG, Kohanoff JJ, Galassi V, English NJ.

Int J Mol Sci. 2019 Mar 5;20(5). pii: E1123. doi: 10.3390/ijms20051123.

3.

Orientational and Folding Thermodynamics via Electric Dipole Moment Restraining.

Garate JA, Bernardin A, Escalona Y, Yanez C, English NJ, Perez-Acle T.

J Phys Chem B. 2019 Mar 28;123(12):2599-2608. doi: 10.1021/acs.jpcb.8b09374. Epub 2019 Mar 15.

PMID:
30831028
4.

Amplitude effects on seismic velocities: How low can we go?

Melgar D, Lauricella M, O'Brien GS, English NJ.

J Chem Phys. 2019 Feb 28;150(8):084101. doi: 10.1063/1.5079972.

PMID:
30823755
5.

Controlling ionic conductivity through transprotein electropores in human aquaporin 4: a non-equilibrium molecular-dynamics study.

Bernardi M, Marracino P, Liberti M, Gárate JA, Burnham CJ, Apollonio F, English NJ.

Phys Chem Chem Phys. 2019 Feb 6;21(6):3339-3346. doi: 10.1039/c8cp06643d.

PMID:
30688325
6.

Magnetic-field effects on methane-hydrate kinetics and potential geophysical implications: Insights from non-equilibrium molecular dynamics.

English NJ, Allen CCR.

Sci Total Environ. 2019 Apr 15;661:664-669. doi: 10.1016/j.scitotenv.2019.01.041. Epub 2019 Jan 6.

PMID:
30682616
7.

Human aquaporin 4 gating dynamics under axially oriented electric-field impulses: A non-equilibrium molecular-dynamics study.

Bernardi M, Marracino P, Ghaani MR, Liberti M, Del Signore F, Burnham CJ, Gárate JA, Apollonio F, English NJ.

J Chem Phys. 2018 Dec 28;149(24):245102. doi: 10.1063/1.5044665.

PMID:
30599740
8.

Transprotein-Electropore Characterization: A Molecular Dynamics Investigation on Human AQP4.

Marracino P, Bernardi M, Liberti M, Del Signore F, Trapani E, Gárate JA, Burnham CJ, Apollonio F, English NJ.

ACS Omega. 2018 Nov 30;3(11):15361-15369. doi: 10.1021/acsomega.8b02230. Epub 2018 Nov 13.

9.

Does Local Structure Bias How a Crystal Nucleus Evolves?

Hall KW, Zhang Z, Burnham CJ, Guo GJ, Carpendale S, English NJ, Kusalik PG.

J Phys Chem Lett. 2018 Dec 20;9(24):6991-6998. doi: 10.1021/acs.jpclett.8b03115. Epub 2018 Dec 3.

PMID:
30484659
10.

Non-equilibrium molecular-dynamics study of electromagnetic-field-induced propane-hydrate dissociation.

Ghaani MR, English NJ.

J Chem Phys. 2018 Sep 28;149(12):124702. doi: 10.1063/1.5029457.

PMID:
30278679
11.

Pressure-Induced Densification of Ice Ih under Triaxial Mechanical Compression: Dissociation versus Retention of Crystallinity for Intermediate States in Atomistic and Coarse-Grained Water Models.

Guo Q, Ghaani MR, Nandi PK, English NJ.

J Phys Chem Lett. 2018 Sep 20;9(18):5267-5274. doi: 10.1021/acs.jpclett.8b02270. Epub 2018 Aug 31.

PMID:
30145899
12.

Elucidating mysteries of phase-segregated membranes: mobile-lipid recruitment facilitates pores' passage to the fluid phase.

López Martí JM, English NJ, Del Pópolo MG.

Phys Chem Chem Phys. 2018 Jul 18;20(28):19234-19239. doi: 10.1039/c8cp00958a.

PMID:
29989117
13.

Tweaking the Electronic and Optical Properties of α-MoO3 by Sulphur and Selenium Doping - a Density Functional Theory Study.

Bandaru S, Saranya G, English NJ, Yam C, Chen M.

Sci Rep. 2018 Jul 4;8(1):10144. doi: 10.1038/s41598-018-28522-7.

14.

Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study.

Futera Z, English NJ.

J Chem Phys. 2018 May 28;148(20):204505. doi: 10.1063/1.5022175.

PMID:
29865844
15.

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis.

Ghaani MR, English NJ.

J Chem Phys. 2018 Mar 21;148(11):114504. doi: 10.1063/1.5018192.

PMID:
29566503
16.

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics.

Burnham CJ, Futera Z, English NJ.

J Chem Phys. 2018 Mar 14;148(10):102323. doi: 10.1063/1.4999909.

PMID:
29544277
17.

Electro-nucleation of water nano-droplets in No Man's Land to fault-free ice Ic.

Nandi PK, Burnham CJ, English NJ.

Phys Chem Chem Phys. 2018 Mar 28;20(12):8042-8053. doi: 10.1039/c7cp07406a. Epub 2018 Mar 7.

PMID:
29513305
18.

Electro-suppression of water nano-droplets' solidification in no man's land: Electromagnetic fields' entropic trapping of supercooled water.

Nandi PK, Burnham CJ, English NJ.

J Chem Phys. 2018 Jan 28;148(4):044503. doi: 10.1063/1.5004509.

PMID:
29390822
19.

Electropumping of Water Through Human Aquaporin 4 by Circularly Polarized Electric Fields: Dramatic Enhancement and Control Revealed by Non-Equilibrium Molecular Dynamics.

Burnham CJ, English NJ.

J Phys Chem Lett. 2017 Oct 5;8(19):4646-4651. doi: 10.1021/acs.jpclett.7b02323. Epub 2017 Sep 14.

PMID:
28905623
20.

Supplemental Content

Loading ...
Support Center