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Items: 1 to 50 of 187

1.

Young Scientists Virtual Special Issue.

Schatz GC, McCoy AB, Shea JE, Murphy CJ.

J Phys Chem B. 2019 Aug 29;123(34):7241-7242. doi: 10.1021/acs.jpcb.9b06977. No abstract available.

PMID:
31462050
2.

Young Scientists Virtual Special Issue.

Schatz GC, McCoy AB, Shea JE, Murphy CJ.

J Phys Chem A. 2019 Aug 29;123(34):7335-7336. doi: 10.1021/acs.jpca.9b06979. No abstract available.

PMID:
31462049
3.

Multi-Institutional, Large-Scale, International Applied Clinical Informatics Research Through the Clinical Informatics Research Collaborative (CIRCLE).

McCoy AB, Wright A, Sittig DF.

Stud Health Technol Inform. 2019 Aug 21;264:1730-1731. doi: 10.3233/SHTI190619.

PMID:
31438315
4.

Disentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds.

Duong CH, Yang N, Johnson MA, DiRisio RJ, McCoy AB, Yu Q, Bowman JM.

J Phys Chem A. 2019 Sep 10. doi: 10.1021/acs.jpca.9b05576. [Epub ahead of print]

PMID:
31430153
5.

An Efficient Approach for Studies of Water Clusters Using Diffusion Monte Carlo.

Lee VGM, McCoy AB.

J Phys Chem A. 2019 Sep 5. doi: 10.1021/acs.jpca.9b06444. [Epub ahead of print]

PMID:
31408352
6.

Structured override reasons for drug-drug interaction alerts in electronic health records.

Wright A, McEvoy DS, Aaron S, McCoy AB, Amato MG, Kim H, Ai A, Cimino JJ, Desai BR, El-Kareh R, Galanter W, Longhurst CA, Malhotra S, Radecki RP, Samal L, Schreiber R, Shelov E, Sirajuddin AM, Sittig DF.

J Am Med Inform Assoc. 2019 Apr 26. pii: ocz033. doi: 10.1093/jamia/ocz033. [Epub ahead of print]

PMID:
31329891
7.

The JPC Periodic Table.

Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, Gewirth A, Goodson T 3rd, Goward GR, Guo H, Hartland GV, Jungwirth P, Link S, Liu GY, Liu ZP, Mennucci B, Minton T, Mullin AS, Prezhdo O, Schneider WF, Schwartz B, Snider N, Solomon G, Weitz E, Yang X, Yethiraj A, Zaera F, Zanni M, Zhang J, Zhong H, Zwier T.

J Phys Chem A. 2019 Jul 18;123(28):5837-5848. doi: 10.1021/acs.jpca.9b03461. No abstract available.

PMID:
31315402
8.

The JPC Periodic Table.

Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, Gewirth A, Goodson T 3rd, Goward GR, Guo H, Hartland GV, Jungwirth P, Link S, Liu GY, Liu ZP, Mennucci B, Minton T, Mullin AS, Prezhdo O, Schneider WF, Schwartz B, Snider N, Solomon G, Weitz E, Yang X, Yethiraj A, Zaera F, Zanni M, Zhang J, Zhong H, Zwier T.

J Phys Chem B. 2019 Jul 18;123(28):5973-5984. doi: 10.1021/acs.jpcb.9b03463. No abstract available.

PMID:
31315401
9.

Going large(r): general discussion.

Ahmed M, Daly S, Dessent C, Dopfer O, Gabelica V, Gaigeot MP, Gatchell M, Gerber B, Gibbard J, Johnson C, Johnson M, Jordan K, Krylov A, Lovelock K, Mayer M, McCaslin L, McCoy AB, Neumark D, Nielsen SB, Oomens J, Rijs A, Rizzo T, Roithová J, Simons J, Stockett M, Trevitt A, Verlet J, Wang XB, Wester R, Xantheas S.

Faraday Discuss. 2019 Jul 18;217(0):476-513. doi: 10.1039/c9fd90034a. No abstract available.

PMID:
31290873
10.

Exotic systems: general discussion.

Dessent C, Johnson M, Gerber B, Wester R, Asmis K, Avdonin I, Bieske E, Gatchell M, Bull J, Sarre P, Gaigeot MP, Chou CW, Mabbs R, Jordan K, Beyer MK, McCaslin L, Krylov A, Schlemmer S, McCoy AB, Verlet J, Meir Z, Simons J, Gabelica V, Willitsch S.

Faraday Discuss. 2019 Jul 18;217(0):601-622. doi: 10.1039/c9fd90035g. No abstract available.

PMID:
31287122
11.

Pushing resolution in frequency and time: general discussion.

Simons J, Johnson M, Asmis K, McCoy AB, Daly S, Wester R, Rijs A, Sarre P, Gaigeot MP, Mabbs R, Jordan K, Dessent C, Neumark D, Chou CW, Gerber B, Dopfer O, Oomens J, Krylov A, Schlemmer S, Willitsch S, Verlet J, Wild R, Gatchell M, Stockett M, Roithová J, Beyer MK, Xantheas S, Gibbard J, Dohnal P.

Faraday Discuss. 2019 Jul 18;217(0):290-321. doi: 10.1039/c9fd90033k. No abstract available.

PMID:
31282905
12.

Controlling internal degrees: general discussion.

Ahmed M, Asmis K, Avdonin I, Beyer MK, Bieske E, Bougueroua S, Chou CW, Daly S, Dopfer O, Ellis-Gibbings L, Gabelica V, Gaigeot MP, Gatchell M, Gerber B, Johnson C, Johnson M, Jordan K, Krylov A, Mayer M, McCaslin L, McCoy AB, Neumark D, Ončák M, Oomens J, Rijs A, Rizzo T, Roithová J, Sarre P, Schlemmer S, Simons J, Stockett M, Trevitt A, Verlet J, Wang XB, Wester R, Willitsch S, Xantheas S.

Faraday Discuss. 2019 Jul 18;217(0):138-171. doi: 10.1039/c9fd90032b. No abstract available.

PMID:
31276148
13.

Statistical Analysis of the Effect of Deuteration on Quantum Delocalization in CH5.

Fore ME, McCoy AB.

J Phys Chem A. 2019 May 30;123(21):4623-4631. doi: 10.1021/acs.jpca.9b02685. Epub 2019 May 17.

PMID:
31063687
14.

Evaluation of Matrix Elements Using Diffusion Monte Carlo Wave Functions.

Lee VGM, Madison LR, McCoy AB.

J Phys Chem A. 2019 May 23;123(20):4370-4378. doi: 10.1021/acs.jpca.8b11213. Epub 2019 May 15.

PMID:
31021632
15.

Deconstructing water's diffuse OH stretching vibrational spectrum with cold clusters.

Yang N, Duong CH, Kelleher PJ, McCoy AB, Johnson MA.

Science. 2019 Apr 19;364(6437):275-278. doi: 10.1126/science.aaw4086. Epub 2019 Apr 18.

PMID:
31000660
16.

Editorial for January 2019 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem B. 2019 Jan 10;123(1):1-9. doi: 10.1021/acs.jpcb.8b11564. No abstract available.

PMID:
30986078
17.

Viewpoint: New Physical Insights from Kinetics Studies.

Mullin AS, Guo H, McCoy AB.

J Phys Chem A. 2019 Apr 11;123(14):3057. doi: 10.1021/acs.jpca.9b02535. No abstract available.

PMID:
30971090
18.

CH Stretch Activation of CH3CHOO: Deep Tunneling to Hydroxyl Radical Products.

Barber VP, Pandit S, Esposito VJ, McCoy AB, Lester MI.

J Phys Chem A. 2019 Apr 4;123(13):2559-2569. doi: 10.1021/acs.jpca.8b12324. Epub 2019 Mar 25.

PMID:
30840823
19.

Using Electronic Health Records to Identify Adverse Drug Events in Ambulatory Care: A Systematic Review.

Feng C, Le D, McCoy AB.

Appl Clin Inform. 2019 Jan;10(1):123-128. doi: 10.1055/s-0039-1677738. Epub 2019 Feb 20.

20.

Editorial for January 2019 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem A. 2019 Jan 10;123(1):1-9. doi: 10.1021/acs.jpca.8b11565. No abstract available.

PMID:
30746950
21.

Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds.

Boyer MA, Marsalek O, Heindel JP, Markland TE, McCoy AB, Xantheas SS.

J Phys Chem Lett. 2019 Mar 7;10(5):918-924. doi: 10.1021/acs.jpclett.8b03790. Epub 2019 Feb 14.

PMID:
30735052
22.

Precise characterisation of isolated molecules: general discussion.

Bacic Z, Benoit D, Besemer M, Bowman J, Bradforth S, Clary D, Donovan R, Fischer I, Gianturco F, Hochlaf M, Houston P, Knowles P, Leone S, Linguerri R, Manthe U, McCoy AB, Petersen J, Richardson J, Shan X, Slavíček P, Stoecklin T, Szalewicz K, van der Avoird A, Wester R, Worth G, Zehnacker-Rentien A.

Faraday Discuss. 2018 Dec 13;212(0):137-155. doi: 10.1039/c8fd90050g. No abstract available.

PMID:
30507986
23.

Quantum dynamics of isolated molecules: general discussion.

Babikov D, Benoit D, Bowman J, Burd T, Clary D, Donovan R, Fischer I, Gianturco F, Hochlaf M, Kar S, Kirrander A, Leone S, Malcomson T, Manthe U, McCoy AB, Petersen J, Richardson J, Slavíček P, Stoecklin T, Szalewicz K, van der Avoird A, Wester R, Worth G, Zehnacker-Rentien A.

Faraday Discuss. 2018 Dec 13;212(0):281-306. doi: 10.1039/c8fd90052c. No abstract available.

PMID:
30511069
24.

Molecules in confinement in liquid solvents: general discussion.

Ban L, Bowman J, Bradforth S, Chambaud G, Dracinsky M, Fischer I, Góra R, Hochlaf M, Janicki M, Kirrander A, McCoy AB, Petersen J, Richardson J, Slavicek P, Szalewicz K, Zehnacker-Rentien A.

Faraday Discuss. 2018 Dec 13;212(0):383-397. doi: 10.1039/c8fd90051e. No abstract available.

PMID:
30511066
25.

Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H9O4+ Cation with Two-Color, IR-IR Double-Resonance Photoexcitation: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core.

Duong CH, Yang N, Kelleher PJ, Johnson MA, DiRisio RJ, McCoy AB, Yu Q, Bowman JM, Henderson BV, Jordan KD.

J Phys Chem A. 2018 Dec 6;122(48):9275-9284. doi: 10.1021/acs.jpca.8b08507. Epub 2018 Oct 29.

PMID:
30351101
26.

Spectral signatures of proton delocalization in H+(H2O)n=1-4 ions.

Dzugan LC, DiRisio RJ, Madison LR, McCoy AB.

Faraday Discuss. 2018 Dec 13;212(0):443-466. doi: 10.1039/c8fd00120k.

PMID:
30307461
27.

Near-Infrared Spectroscopy and Anharmonic Theory of Protonated Water Clusters: Higher Elevations in the Hydrogen Bonding Landscape.

McDonald DC 2nd, Wagner JP, McCoy AB, Duncan MA.

J Phys Chem Lett. 2018 Oct 4;9(19):5664-5671. doi: 10.1021/acs.jpclett.8b02499. Epub 2018 Sep 13.

PMID:
30205006
28.

Best practices for preventing malfunctions in rule-based clinical decision support alerts and reminders: Results of a Delphi study.

Wright A, Ash JS, Aaron S, Ai A, Hickman TT, Wiesen JF, Galanter W, McCoy AB, Schreiber R, Longhurst CA, Sittig DF.

Int J Med Inform. 2018 Oct;118:78-85. doi: 10.1016/j.ijmedinf.2018.08.001. Epub 2018 Aug 2.

PMID:
30153926
29.

Using Clinical Data Standards to Measure Quality: A New Approach.

D'Amore JD, Li C, McCrary L, Niloff JM, Sittig DF, McCoy AB, Wright A.

Appl Clin Inform. 2018 Apr;9(2):422-431. doi: 10.1055/s-0038-1656548. Epub 2018 Jun 13.

30.

Correction to "Role of Torsion-Vibration Coupling in the Overtone Spectrum and Vibrationally Mediated Photochemistry of CH3OOH and HOOH".

Dzugan LC, Matthews J, Sinha A, McCoy AB.

J Phys Chem A. 2018 May 31;122(21):4909. doi: 10.1021/acs.jpca.8b04048. Epub 2018 May 17. No abstract available.

PMID:
29770695
31.

New Sections for JPC A/ B/ C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem A. 2018 Mar 15;122(10):2611. doi: 10.1021/acs.jpca.8b01720. No abstract available.

PMID:
29540063
32.

New Sections for JPC A/ B/ C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem B. 2018 Mar 15;122(10):2703. doi: 10.1021/acs.jpcb.8b01718. No abstract available.

PMID:
29540062
33.

Virtual Issue Highlighting Articles That Describe New Methodologies Soon To Be Considered for Publication in JPC.

McCoy AB, Zanni MT.

J Phys Chem A. 2018 Mar 1;122(8):1925. doi: 10.1021/acs.jpca.8b00611. No abstract available.

PMID:
29490462
34.

Editorial for January 2018 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem B. 2018 Jan 11;122(1):1-7. doi: 10.1021/acs.jpcb.7b11433. No abstract available.

PMID:
29320859
35.

Editorial for January 2018 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem A. 2018 Jan 11;122(1):1-7. doi: 10.1021/acs.jpca.7b11432. No abstract available.

PMID:
29320858
36.

Modeling the CH Stretch/Torsion/Rotation Couplings in Methyl Peroxy (CH3OO).

Huang M, Miller TA, McCoy AB, Hsu KH, Huang YH, Lee YP.

J Phys Chem A. 2017 Dec 21;121(50):9619-9630. doi: 10.1021/acs.jpca.7b10784. Epub 2017 Dec 12.

PMID:
29190423
37.

Role of Torsion-Vibration Coupling in the Overtone Spectrum and Vibrationally Mediated Photochemistry of CH3OOH and HOOH.

Dzugan LC, Matthews J, Sinha A, McCoy AB.

J Phys Chem A. 2017 Dec 7;121(48):9262-9274. doi: 10.1021/acs.jpca.7b09778. Epub 2017 Nov 27. Erratum in: J Phys Chem A. 2018 May 31;122(21):4909.

PMID:
29172536
38.

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists.

Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes GD.

J Phys Chem Lett. 2017 Nov 2;8(21):5306-5308. doi: 10.1021/acs.jpclett.7b02576. No abstract available.

PMID:
29092407
39.

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists.

Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes GD.

J Phys Chem B. 2017 Nov 2;121(43):9983-9985. doi: 10.1021/acs.jpcb.7b09653. No abstract available.

PMID:
29092405
40.

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists.

Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes GD.

J Phys Chem A. 2017 Nov 2;121(43):8185-8187. doi: 10.1021/acs.jpca.7b09654. No abstract available.

PMID:
29092403
41.

Implementing electronic health records (EHRs): health care provider perceptions before and after transition from a local basic EHR to a commercial comprehensive EHR.

Krousel-Wood M, McCoy AB, Ahia C, Holt EW, Trapani DN, Luo Q, Price-Haywood EG, Thomas EJ, Sittig DF, Milani RV.

J Am Med Inform Assoc. 2018 Jun 1;25(6):618-626. doi: 10.1093/jamia/ocx094.

PMID:
29036503
42.

Experimental and Theoretical Studies of the F + H-F Transition-State Region by Photodetachment of [F-H-F].

Hou GL, Wang XB, McCoy AB, Borden WT.

J Phys Chem A. 2017 Oct 19;121(41):7895-7902. doi: 10.1021/acs.jpca.7b07682. Epub 2017 Oct 6.

PMID:
28945364
43.

Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory.

Duong CH, Gorlova O, Yang N, Kelleher PJ, Johnson MA, McCoy AB, Yu Q, Bowman JM.

J Phys Chem Lett. 2017 Aug 17;8(16):3782-3789. doi: 10.1021/acs.jpclett.7b01599. Epub 2017 Aug 2.

PMID:
28737922
44.

"New Physical Insights" in Theoretical and Computational Studies.

Crawford TD, McCoy AB.

J Phys Chem A. 2017 Jul 6;121(26):4850. doi: 10.1021/acs.jpca.7b05908. No abstract available.

PMID:
28679212
45.

Considering "Physical Insights" in Theoretical Studies of Gas Phase Processes.

Guo H, McCoy AB.

J Phys Chem A. 2017 Jul 6;121(26):4853-4854. doi: 10.1021/acs.jpca.7b05943. No abstract available.

PMID:
28679211
46.

Hidden role of intermolecular proton transfer in the anomalously diffuse vibrational spectrum of a trapped hydronium ion.

Craig SM, Menges FS, Duong CH, Denton JK, Madison LR, McCoy AB, Johnson MA.

Proc Natl Acad Sci U S A. 2017 Jun 13;114(24):E4706-E4713. doi: 10.1073/pnas.1705089114. Epub 2017 May 31.

47.

Tunneling effects in the unimolecular decay of (CH3)2COO Criegee intermediates to OH radical products.

Fang Y, Barber VP, Klippenstein SJ, McCoy AB, Lester MI.

J Chem Phys. 2017 Apr 7;146(13):134307. doi: 10.1063/1.4979297.

PMID:
28390384
48.

Editorial for January 2017 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem A. 2017 Jan 12;121(1):1-3. doi: 10.1021/acs.jpca.6b11794. No abstract available.

PMID:
28076960
49.

Editorial for January 2017 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem B. 2017 Jan 12;121(1):1-3. doi: 10.1021/acs.jpcb.6b11795. No abstract available.

PMID:
28076958
50.

Deep tunneling in the unimolecular decay of CH3CHOO Criegee intermediates to OH radical products.

Fang Y, Liu F, Barber VP, Klippenstein SJ, McCoy AB, Lester MI.

J Chem Phys. 2016 Dec 21;145(23):234308. doi: 10.1063/1.4972015.

PMID:
28010089

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