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Items: 1 to 50 of 104

1.

Time filtering of event based neutron scattering data: A pathway to study the dynamic structural responses of materials.

Fancher CM, Hoffmann C, Sedov V, Parizzi A, Zhou W, Schultz AJ, Wang XP, Long D.

Rev Sci Instrum. 2018 Sep;89(9):092803. doi: 10.1063/1.5031798.

PMID:
30278754
2.

Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature.

Moustafa SG, Schultz AJ, Kofke DA.

J Chem Phys. 2018 Sep 28;149(12):124109. doi: 10.1063/1.5043614.

PMID:
30278666
3.

No system-size anomalies in entropy of bcc iron at Earth's inner-core conditions.

Schultz AJ, Moustafa SG, Kofke DA.

Sci Rep. 2018 May 8;8(1):7295. doi: 10.1038/s41598-018-25419-3.

4.

Fresh is best: Accurate SNP genotyping from koala scats.

Schultz AJ, Cristescu RH, Littleford-Colquhoun BL, Jaccoud D, Frère CH.

Ecol Evol. 2018 Feb 18;8(6):3139-3151. doi: 10.1002/ece3.3765. eCollection 2018 Mar.

5.

Toxoplasma gondii LCAT Primarily Contributes to Tachyzoite Egress.

Schultz AJ, Carruthers VB.

mSphere. 2018 Feb 28;3(1). pii: e00073-18. doi: 10.1128/mSphereDirect.00073-18. eCollection 2018 Jan-Feb.

6.

Virial Coefficients and Equations of State for Hard Polyhedron Fluids.

Irrgang ME, Engel M, Schultz AJ, Kofke DA, Glotzer SC.

Langmuir. 2017 Oct 24;33(42):11788-11796. doi: 10.1021/acs.langmuir.7b02384. Epub 2017 Oct 3.

PMID:
28915732
7.

Toxoplasma depends on lysosomal consumption of autophagosomes for persistent infection.

Di Cristina M, Dou Z, Lunghi M, Kannan G, Huynh MH, McGovern OL, Schultz TL, Schultz AJ, Miller AJ, Hayes BM, van der Linden W, Emiliani C, Bogyo M, Besteiro S, Coppens I, Carruthers VB.

Nat Microbiol. 2017 Jun 19;2:17096. doi: 10.1038/nmicrobiol.2017.96.

8.

VGLUT1 synapses and P-boutons on regenerating motoneurons after nerve crush.

Schultz AJ, Rotterman TM, Dwarakanath A, Alvarez FJ.

J Comp Neurol. 2017 Sep 1;525(13):2876-2889. doi: 10.1002/cne.24244. Epub 2017 Jun 15.

PMID:
28543879
9.

Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study.

Moustafa SG, Schultz AJ, Kofke DA.

J Chem Theory Comput. 2017 Feb 14;13(2):825-834. doi: 10.1021/acs.jctc.6b01082. Epub 2017 Jan 9.

PMID:
28030771
10.

Calculation of high-order virial coefficients for the square-well potential.

Do H, Feng C, Schultz AJ, Kofke DA, Wheatley RJ.

Phys Rev E. 2016 Jul;94(1-1):013301. doi: 10.1103/PhysRevE.94.013301. Epub 2016 Jul 5.

PMID:
27575230
11.

Reformulation of Ensemble Averages via Coordinate Mapping.

Schultz AJ, Moustafa SG, Lin W, Weinstein SJ, Kofke DA.

J Chem Theory Comput. 2016 Apr 12;12(4):1491-8. doi: 10.1021/acs.jctc.6b00018. Epub 2016 Mar 7.

PMID:
26950263
12.

One Dimensional(1D)-to-2D Crossover of Spin Correlations in the 3D Magnet ZnMn2O4.

Disseler SM, Chen Y, Yeo S, Gasparovic G, Piccoli PM, Schultz AJ, Qiu Y, Huang Q, Cheong SW, Ratcliff W.

Sci Rep. 2015 Dec 8;5:17771. doi: 10.1038/srep17771.

13.

Quantifying Computational Effort Required for Stochastic Averages.

Schultz AJ, Kofke DA.

J Chem Theory Comput. 2014 Dec 9;10(12):5229-34. doi: 10.1021/ct500792x. Epub 2014 Nov 11.

PMID:
26583206
14.

Very fast averaging of thermal properties of crystals by molecular simulation.

Moustafa SG, Schultz AJ, Kofke DA.

Phys Rev E Stat Nonlin Soft Matter Phys. 2015 Oct;92(4):043303. doi: 10.1103/PhysRevE.92.043303. Epub 2015 Oct 8.

PMID:
26565360
15.

Combined temperature and density series for fluid-phase properties. I. Square-well spheres.

Elliott JR, Schultz AJ, Kofke DA.

J Chem Phys. 2015 Sep 21;143(11):114110. doi: 10.1063/1.4930268.

PMID:
26395690
16.

Communication: Analytic continuation of the virial series through the critical point using parametric approximants.

Barlow NS, Schultz AJ, Weinstein SJ, Kofke DA.

J Chem Phys. 2015 Aug 21;143(7):071103. doi: 10.1063/1.4929392.

PMID:
26298108
17.

Eighth to sixteenth virial coefficients of the Lennard-Jones model.

Feng C, Schultz AJ, Chaudhary V, Kofke DA.

J Chem Phys. 2015 Jul 28;143(4):044504. doi: 10.1063/1.4927339.

PMID:
26233142
18.

Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability.

Sigala PA, Ruben EA, Liu CW, Piccoli PM, Hohenstein EG, Martínez TJ, Schultz AJ, Herschlag D.

J Am Chem Soc. 2015 May 6;137(17):5730-40. doi: 10.1021/ja512980h. Epub 2015 Apr 28.

PMID:
25871450
19.

Etomica: an object-oriented framework for molecular simulation.

Schultz AJ, Kofke DA.

J Comput Chem. 2015 Mar 30;36(8):573-83. doi: 10.1002/jcc.23823. Epub 2015 Jan 6.

PMID:
25565378
20.

Fifth to eleventh virial coefficients of hard spheres.

Schultz AJ, Kofke DA.

Phys Rev E Stat Nonlin Soft Matter Phys. 2014 Aug;90(2):023301. Epub 2014 Aug 4.

PMID:
25215845
21.

A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation.

Moustafa SG, Schultz AJ, Kofke DA.

J Chem Phys. 2013 Aug 28;139(8):084105. doi: 10.1063/1.4818990.

PMID:
24006972
22.

Calculation of inhomogeneous-fluid cluster expansions with application to the hard-sphere∕hard-wall system.

Yang JH, Schultz AJ, Errington JR, Kofke DA.

J Chem Phys. 2013 Apr 7;138(13):134706. doi: 10.1063/1.4798456.

PMID:
23574251
23.

An asymptotically consistent approximant method with application to soft- and hard-sphere fluids.

Barlow NS, Schultz AJ, Weinstein SJ, Kofke DA.

J Chem Phys. 2012 Nov 28;137(20):204102. doi: 10.1063/1.4767065.

PMID:
23205976
24.

Path-integral Mayer-sampling calculations of the quantum Boltzmann contribution to virial coefficients of helium-4.

Shaul KR, Schultz AJ, Kofke DA.

J Chem Phys. 2012 Nov 14;137(18):184101. doi: 10.1063/1.4764857.

PMID:
23163358
25.

Virial equation of state of water based on Wertheim's association theory.

Kim HM, Schultz AJ, Kofke DA.

J Phys Chem B. 2012 Dec 6;116(48):14078-88. doi: 10.1021/jp3067475. Epub 2012 Nov 28.

PMID:
23148680
26.

Structural, theoretical and spectroscopic studies of the dichloride hexahydrate cube [Cl2(H2O)6]2-.

Butchard JR, Curnow OJ, Garrett DJ, Maclagan RG, Libowitzky E, Piccoli PM, Schultz AJ.

Dalton Trans. 2012 Oct 14;41(38):11765-75. doi: 10.1039/c2dt31212c. Epub 2012 Aug 17.

PMID:
22903453
27.

Retraction.

Anderson TM, Neiwert WA, Kirk ML, Piccoli PM, Schultz AJ, Koetzle TF, Musaev DG, Morokuma K, Cao R, Hill CL.

Science. 2012 Jul 20;337(6092):290. doi: 10.1126/science.337.6092.290-a. No abstract available.

PMID:
22822129
28.

Revisiting the polyoxometalate-based late-transition-metal-oxo complexes: the "oxo wall" stands.

O'Halloran KP, Zhao C, Ando NS, Schultz AJ, Koetzle TF, Piccoli PM, Hedman B, Hodgson KO, Bobyr E, Kirk ML, Knottenbelt S, Depperman EC, Stein B, Anderson TM, Cao R, Geletii YV, Hardcastle KI, Musaev DG, Neiwert WA, Fang X, Morokuma K, Wu S, Kögerler P, Hill CL.

Inorg Chem. 2012 Jul 2;51(13):7025-31. doi: 10.1021/ic2008914. Epub 2012 Jun 13.

PMID:
22694272
29.

Double product and end-organ damage in African and Caucasian men: the SABPA study.

Schultz AJ, Schutte AE, Schutte R.

Int J Cardiol. 2013 Aug 10;167(3):792-7. doi: 10.1016/j.ijcard.2012.03.014. Epub 2012 Mar 30.

PMID:
22465346
30.

Cell growth on different types of ultrananocrystalline diamond thin films.

Shi B, Jin Q, Chen L, Woods AS, Schultz AJ, Auciello O.

J Funct Biomater. 2012 Aug 16;3(3):588-600. doi: 10.3390/jfb3030588.

31.

Algorithm for constant-pressure Monte Carlo simulation of crystalline solids.

Schultz AJ, Kofke DA.

Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Oct;84(4 Pt 2):046712. Epub 2011 Oct 28.

PMID:
22181312
32.

Mayer-sampling Monte Carlo calculations of uniquely flexible contributions to virial coefficients.

Shaul KR, Schultz AJ, Kofke DA.

J Chem Phys. 2011 Sep 28;135(12):124101. doi: 10.1063/1.3635773.

PMID:
21974506
33.

Efficient calculation of α- and β-nitrogen free energies and coexistence conditions via overlap sampling with targeted perturbation.

Tan TB, Schultz AJ, Kofke DA.

J Chem Phys. 2011 Jul 28;135(4):044125. doi: 10.1063/1.3615941.

PMID:
21806108
34.

Metabolic Profiling of Human Blood by High Resolution Ion Mobility Mass Spectrometry (IM-MS).

Dwivedi P, Schultz AJ, Hill HH.

Int J Mass Spectrom. 2010 Dec;298(1-3):78-90.

35.

Metabolic profiling of Escherichia coli by ion mobility-mass spectrometry with MALDI ion source.

Dwivedi P, Puzon G, Tam M, Langlais D, Jackson S, Kaplan K, Siems WF, Schultz AJ, Xun L, Woods A, Hill HH Jr.

J Mass Spectrom. 2010 Dec;45(12):1383-93. doi: 10.1002/jms.1850.

36.

Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation.

Tan TB, Schultz AJ, Kofke DA.

J Chem Phys. 2010 Oct 7;133(13):134104. doi: 10.1063/1.3483899.

PMID:
20942520
37.

Virial coefficients of model alkanes.

Schultz AJ, Kofke DA.

J Chem Phys. 2010 Sep 14;133(10):104101. doi: 10.1063/1.3486085.

PMID:
20849158
38.

Molecular based modeling of associating fluids via calculation of Wertheim cluster integrals.

Kim HM, Schultz AJ, Kofke DA.

J Phys Chem B. 2010 Sep 9;114(35):11515-24. doi: 10.1021/jp103573k.

PMID:
20704286
39.

Development and loss of ferromagnetism controlled by the interplay of Ge concentration and Mn vacancies in structurally modulated Y4Mn(1-x)Ga(12-y)Ge(y).

Francisco MC, Malliakas CD, Piccoli PM, Gutmann MJ, Schultz AJ, Kanatzidis MG.

J Am Chem Soc. 2010 Jul 7;132(26):8998-9006. doi: 10.1021/ja1009986.

PMID:
20552958
40.

Suitability of umbrella- and overlap-sampling methods for calculation of solid-phase free energies by molecular simulation.

Tan TB, Schultz AJ, Kofke DA.

J Chem Phys. 2010 Jun 7;132(21):214103. doi: 10.1063/1.3432255.

PMID:
20528014
41.

Synthesis and properties of a fifteen-coordinate complex: the thorium aminodiboranate [Th(H3BNMe2BH3)4].

Daly SR, Piccoli PM, Schultz AJ, Todorova TK, Gagliardi L, Girolami GS.

Angew Chem Int Ed Engl. 2010 Apr 26;49(19):3379-81. doi: 10.1002/anie.200905797. No abstract available.

PMID:
20301151
42.

Lattice strain due to an atomic vacancy.

Li S, Sellers MS, Basaran C, Schultz AJ, Kofke DA.

Int J Mol Sci. 2009 Jun 19;10(6):2798-808. doi: 10.3390/ijms10062798.

43.

Virial coefficients of Lennard-Jones mixtures.

Schultz AJ, Kofke DA.

J Chem Phys. 2009 Jun 14;130(22):224104. doi: 10.1063/1.3148379.

PMID:
19530759
44.

Fourth and fifth virial coefficients of polarizable water.

Benjamin KM, Schultz AJ, Kofke DA.

J Phys Chem B. 2009 Jun 4;113(22):7810-5. doi: 10.1021/jp901232m. Erratum in: J Phys Chem B. 2010 Apr 1;114(12):4388.

PMID:
19435333
45.

Sigma-borane complexes of iridium: synthesis and structural characterization.

Hebden TJ, Denney MC, Pons V, Piccoli PM, Koetzle TF, Schultz AJ, Kaminsky W, Goldberg KI, Heinekey DM.

J Am Chem Soc. 2008 Aug 13;130(32):10812-20. doi: 10.1021/ja801898m. Epub 2008 Jul 22.

PMID:
18642912
46.

Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.

Piccoli PM, Koetzle TF, Schultz AJ, Zhurova EA, Stare J, Pinkerton AA, Eckert J, Hadzi D.

J Phys Chem A. 2008 Jul 24;112(29):6667-77. doi: 10.1021/jp800204r. Epub 2008 Jul 1.

PMID:
18593102
47.

Magnetic and orbital ordering in the spinel MnV2O4.

Garlea VO, Jin R, Mandrus D, Roessli B, Huang Q, Miller M, Schultz AJ, Nagler SE.

Phys Rev Lett. 2008 Feb 15;100(6):066404. Epub 2008 Feb 14.

PMID:
18352495
48.

Hydrogen bonding effects on the electronic configuration of five-coordinate high-spin iron(II) porphyrinates.

Hu C, Noll BC, Piccoli PM, Schultz AJ, Schulz CE, Scheidt WR.

J Am Chem Soc. 2008 Mar 12;130(10):3127-36. doi: 10.1021/ja078222l. Epub 2008 Feb 14.

49.

Neutron and X-ray structural studies of short hydrogen bonds in photoactive yellow protein (PYP).

Fisher SZ, Anderson S, Henning R, Moffat K, Langan P, Thiyagarajan P, Schultz AJ.

Acta Crystallogr D Biol Crystallogr. 2007 Nov;63(Pt 11):1178-84. Epub 2007 Oct 17.

50.

X-ray and neutron diffraction studies of water-encapsulated inside potassium aryloxide aggregates: complementary host-guest stabilization of mono- and dihydrated cages.

Morris JJ, Noll BC, Schultz AJ, Piccoli PM, Henderson KW.

Inorg Chem. 2007 Dec 10;46(25):10473-5. Epub 2007 Nov 13.

PMID:
17997552

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