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Items: 1 to 50 of 275

1.

sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations.

Brémond É, Pérez-Jiménez ÁJ, Adamo C, Sancho-García JC.

J Chem Phys. 2019 Dec 7;151(21):211104. doi: 10.1063/1.5133639.

PMID:
31822105
2.

Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study.

Muniz-Miranda F, Minei P, Contiero L, Labat F, Ciofini I, Adamo C, Bellina F, Pucci A.

ACS Omega. 2019 Nov 18;4(23):20315-20323. doi: 10.1021/acsomega.9b02819. eCollection 2019 Dec 3.

3.

Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases.

Brémond É, Ciofini I, Sancho-García JC, Adamo C.

J Phys Chem A. 2019 Nov 21;123(46):10040-10046. doi: 10.1021/acs.jpca.9b06536. Epub 2019 Nov 12.

PMID:
31596087
4.

An Onsite Fitness Facility and Integrative Wellness Program Positively Impacted Health-Related Outcomes Among Teachers and Staff at an Urban Elementary/Middle School.

Parker EA, McArdle PF, Gioia D, Trilling A, Bahr-Robertson M, Costa N, Berman BM, D'Adamo CR.

Glob Adv Health Med. 2019 Sep 9;8:2164956119873276. doi: 10.1177/2164956119873276. eCollection 2019.

5.

Observation of Strong Polarization Enhancement in Ferroelectric Tunnel Junctions.

Li L, Cheng X, Blum T, Huyan H, Zhang Y, Heikes C, Yan X, Gadre C, Aoki T, Xu M, Xie L, Hong Z, Adamo C, Schlom DG, Chen LQ, Pan X.

Nano Lett. 2019 Oct 9;19(10):6812-6818. doi: 10.1021/acs.nanolett.9b01878. Epub 2019 Sep 19.

PMID:
31508969
6.

Theoretical insights into inorganic-organic intercalation products of the layered perovskite HLaNb2O7: perspectives for hybrid proton conductors.

Di Tommaso S, Giannici F, Mossuto Marculescu A, Chiara A, Tealdi C, Martorana A, Labat F, Adamo C.

Phys Chem Chem Phys. 2019 Jul 31;21(30):16647-16657. doi: 10.1039/c9cp02043h.

PMID:
31317145
7.

Range-separated hybrid density functionals made simple.

Brémond É, Pérez-Jiménez ÁJ, Sancho-García JC, Adamo C.

J Chem Phys. 2019 May 28;150(20):201102. doi: 10.1063/1.5097164.

PMID:
31153220
8.

Using Herbs and Spices to Increase Vegetable Intake Among Rural Adolescents.

Fritts JR, Bermudez MA, Hargrove RL, Alla L, Fort C, Liang Q, Cravener TL, Rolls BJ, D'Adamo CR, Hayes JE, Keller KL.

J Nutr Educ Behav. 2019 Jul - Aug;51(7):806-816.e1. doi: 10.1016/j.jneb.2019.04.016. Epub 2019 May 15.

9.

Controlling parameters and characteristics of electrochemical biosensors for enhanced detection of 8-hydroxy-2'-deoxyguanosine.

Faria AM, Peixoto EBMI, Adamo CB, Flacker A, Longo E, Mazon T.

Sci Rep. 2019 May 15;9(1):7411. doi: 10.1038/s41598-019-43680-y.

10.

Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals.

Garcı A JS, Brémond É, Campetella M, Ciofini I, Adamo C.

J Chem Theory Comput. 2019 May 14;15(5):2944-2953. doi: 10.1021/acs.jctc.8b01203. Epub 2019 Apr 12.

PMID:
30921518
11.

The evolving role of diet in prostate cancer risk and progression.

Kaiser A, Haskins C, Siddiqui MM, Hussain A, D'Adamo C.

Curr Opin Oncol. 2019 May;31(3):222-229. doi: 10.1097/CCO.0000000000000519.

PMID:
30893147
12.

Strain-engineering Mott-insulating La2CuO4.

Ivashko O, Horio M, Wan W, Christensen NB, McNally DE, Paris E, Tseng Y, Shaik NE, Rønnow HM, Wei HI, Adamo C, Lichtensteiger C, Gibert M, Beasley MR, Shen KM, Tomczak JM, Schmitt T, Chang J.

Nat Commun. 2019 Feb 19;10(1):786. doi: 10.1038/s41467-019-08664-6.

13.

Operative Mortality Prediction for Primary Rectal Cancer: Age Matters.

Li Z, Coleman J, D'Adamo CR, Wolf J, Katlic M, Ahuja N, Blumberg D, Ahuja V.

J Am Coll Surg. 2019 Apr;228(4):627-633. doi: 10.1016/j.jamcollsurg.2018.12.014. Epub 2019 Jan 8.

PMID:
30630082
14.

Polyherbal dietary supplementation for prediabetic adults: study protocol for a randomized controlled trial.

Feinberg T, Wieland LS, Miller LE, Munir K, Pollin TI, Shuldiner AR, Amoils S, Gallagher L, Bahr-Robertson M, D'Adamo CR.

Trials. 2019 Jan 7;20(1):24. doi: 10.1186/s13063-018-3032-6.

15.

Personalized Nutrition in Disrupting Cancer - Proceedings From the 2017 American College of Nutrition Annual Meeting.

Wallace TC, Bultman S, D'Adamo C, Daniel CR, Debelius J, Ho E, Eliassen H, Lemanne D, Mukherjee P, Seyfried TN, Tian Q, Vahdat LT.

J Am Coll Nutr. 2019 Jan;38(1):1-14. doi: 10.1080/07315724.2018.1500499. Epub 2018 Dec 4. Erratum in: J Am Coll Nutr. 2019 Sep-Oct;38(7):659.

PMID:
30511901
16.

Aggregation-caused quenching versus crystallization induced emission in thiazolo[5,4-b]thieno[3,2-e]pyridine (TTP) derivatives: theoretical insights.

Le Bras L, Chaitou K, Aloïse S, Adamo C, Perrier A.

Phys Chem Chem Phys. 2018 Dec 19;21(1):46-56. doi: 10.1039/c8cp04730h.

PMID:
30371692
17.

Tailoring manganese oxide with atomic precision to increase surface site availability for oxygen reduction catalysis.

Eom CJ, Kuo DY, Adamo C, Moon EJ, May SJ, Crumlin EJ, Schlom DG, Suntivich J.

Nat Commun. 2018 Oct 2;9(1):4034. doi: 10.1038/s41467-018-06503-8.

18.

Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study.

Shiraogawa T, Candel G, Fukuda R, Ciofini I, Adamo C, Okamoto A, Ehara M.

J Comput Chem. 2019 Jan 5;40(1):127-134. doi: 10.1002/jcc.25553. Epub 2018 Aug 24.

PMID:
30144120
19.

Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models.

Pérez-Jiménez AJ, Brémond E, Adamo C, Sancho-García JC.

J Chem Phys. 2018 Jul 28;149(4):041101. doi: 10.1063/1.5042153.

PMID:
30068200
20.

Range-Separated Double-Hybrid Functional from Nonempirical Constraints.

Brémond É, Savarese M, Pérez-Jiménez ÁJ, Sancho-García JC, Adamo C.

J Chem Theory Comput. 2018 Aug 14;14(8):4052-4062. doi: 10.1021/acs.jctc.8b00261. Epub 2018 Jul 12.

PMID:
29923721
21.

Accuracy of TD-DFT Geometries: A Fresh Look.

Brémond E, Savarese M, Adamo C, Jacquemin D.

J Chem Theory Comput. 2018 Jul 10;14(7):3715-3727. doi: 10.1021/acs.jctc.8b00311. Epub 2018 Jun 22.

PMID:
29883546
22.

Defect-Induced Hedgehog Polarization States in Multiferroics.

Li L, Cheng X, Jokisaari JR, Gao P, Britson J, Adamo C, Heikes C, Schlom DG, Chen LQ, Pan X.

Phys Rev Lett. 2018 Mar 30;120(13):137602. doi: 10.1103/PhysRevLett.120.137602.

PMID:
29694202
23.

Bursting at the seams: Rippled monolayer bismuth on NbSe2.

Fang A, Adamo C, Jia S, Cava RJ, Wu SC, Felser C, Kapitulnik A.

Sci Adv. 2018 Apr 13;4(4):eaaq0330. doi: 10.1126/sciadv.aaq0330. eCollection 2018 Apr.

24.

A Food-Derived Dietary Supplement Containing a Low Dose of Iron Improved Markers of Iron Status Among Nonanemic Iron-Deficient Women.

D'Adamo CR, Novick JS, Feinberg TM, Dawson VJ, Miller LE.

J Am Coll Nutr. 2018 May-Jun;37(4):342-349. doi: 10.1080/07315724.2018.1427158. Epub 2018 Mar 13.

25.

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes.

Wilbraham L, Adamo C, Ciofini I.

J Chem Phys. 2018 Jan 28;148(4):041103. doi: 10.1063/1.5019641.

PMID:
29390824
26.

How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

Maschietto F, Campetella M, Frisch MJ, Scalmani G, Adamo C, Ciofini I.

J Comput Chem. 2018 May 5;39(12):735-742. doi: 10.1002/jcc.25144. Epub 2018 Jan 10.

PMID:
29322526
27.

Conceptual and statistical issues in couples observational research: Rationale and methods for design decisions.

Baucom BRW, Leo K, Adamo C, Georgiou P, Baucom KJW.

J Fam Psychol. 2017 Dec;31(8):972-982. doi: 10.1037/fam0000370.

28.

B,N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations.

Ricca C, Labat F, Zavala C, Russo N, Adamo C, Merino G, Sicilia E.

J Comput Chem. 2018 Apr 30;39(11):637-647. doi: 10.1002/jcc.25148. Epub 2017 Dec 22.

PMID:
29271491
29.

Defect interaction and local structural distortions in Mg-doped LaGaO3: A combined experimental and theoretical study.

Gambino M, Di Tommaso S, Giannici F, Longo A, Adamo C, Labat F, Martorana A.

J Chem Phys. 2017 Oct 14;147(14):144702. doi: 10.1063/1.4993705.

PMID:
29031272
30.

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases.

Brémond É, Savarese M, Pérez-Jiménez ÁJ, Sancho-García JC, Adamo C.

J Chem Theory Comput. 2017 Nov 14;13(11):5539-5551. doi: 10.1021/acs.jctc.7b00627. Epub 2017 Oct 19.

PMID:
28976749
31.

Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors.

Savarese M, Guido CA, Brémond E, Ciofini I, Adamo C.

J Phys Chem A. 2017 Oct 12;121(40):7543-7549. doi: 10.1021/acs.jpca.7b07080. Epub 2017 Sep 27.

PMID:
28895739
32.

Probiotics and gastrointestinal conditions: An overview of evidence from the Cochrane Collaboration.

Parker EA, Roy T, D'Adamo CR, Wieland LS.

Nutrition. 2018 Jan;45:125-134.e11. doi: 10.1016/j.nut.2017.06.024. Epub 2017 Jul 6. Review.

33.

Synergistic Effects in PtII -Porphyrinoid Dyes as Candidates for a Dual-Action Anticancer Therapy: A Theoretical Exploration.

Alberto ME, Adamo C.

Chemistry. 2017 Oct 26;23(60):15124-15132. doi: 10.1002/chem.201702876. Epub 2017 Oct 4.

PMID:
28846823
34.

Charge transfer excitations in TDDFT: A ghost-hunter index.

Campetella M, Maschietto F, Frisch MJ, Scalmani G, Ciofini I, Adamo C.

J Comput Chem. 2017 Sep 30;38(25):2151-2156. doi: 10.1002/jcc.24862. Epub 2017 Aug 1.

PMID:
28763141
35.

Change in cost after 5 years of experience with robotic-assisted hysterectomy for the treatment of endometrial cancer.

Avondstondt AM, Wallenstein M, D'Adamo CR, Ehsanipoor RM.

J Robot Surg. 2018 Mar;12(1):93-96. doi: 10.1007/s11701-017-0700-6. Epub 2017 Apr 24.

PMID:
28439744
36.

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.

Savarese M, Raucci U, Fukuda R, Adamo C, Ehara M, Rega N, Ciofini I.

J Comput Chem. 2017 May 30;38(14):1084-1092. doi: 10.1002/jcc.24780.

PMID:
28409849
37.

Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides.

Prana V, Rotureau P, André D, Fayet G, Adamo C.

Mol Inform. 2017 Oct;36(10). doi: 10.1002/minf.201700024. Epub 2017 Apr 12.

PMID:
28402598
38.

Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.

Sancho-García JC, Pérez-Jiménez ÁJ, Savarese M, Brémond É, Adamo C.

J Comput Chem. 2017 Jun 30;38(17):1509-1514. doi: 10.1002/jcc.24788. Epub 2017 Apr 10.

PMID:
28394021
39.

Theoretical approaches for predicting the color of rigid dyes in solution.

Di Tommaso S, Bousquet D, Moulin D, Baltenneck F, Riva P, David H, Fadli A, Gomar J, Ciofini I, Adamo C.

J Comput Chem. 2017 May 15;38(13):998-1004. doi: 10.1002/jcc.24774. Epub 2017 Mar 10.

PMID:
28294374
40.

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals.

Sancho-García JC, Brémond É, Savarese M, Pérez-Jiménez AJ, Adamo C.

Phys Chem Chem Phys. 2017 May 31;19(21):13481-13487. doi: 10.1039/c7cp00709d.

PMID:
28275771
41.

Rating of Included Trials on the Efficacy-Effectiveness Spectrum: development of a new tool for systematic reviews.

Wieland LS, Berman BM, Altman DG, Barth J, Bouter LM, D'Adamo CR, Linde K, Moher D, Mullins CD, Treweek S, Tunis S, van der Windt DA, Zwarenstein M, Witt C.

J Clin Epidemiol. 2017 Apr;84:95-104. doi: 10.1016/j.jclinepi.2017.01.010. Epub 2017 Feb 7.

42.

Yoga treatment for chronic non-specific low back pain.

Wieland LS, Skoetz N, Pilkington K, Vempati R, D'Adamo CR, Berman BM.

Cochrane Database Syst Rev. 2017 Jan 12;1:CD010671. doi: 10.1002/14651858.CD010671.pub2. Review.

43.

The CAPN2/CAPN8 Locus on Chromosome 1q Is Associated with Variation in Serum Alpha-Carotene Concentrations.

D'Adamo CR, Dawson VJ, Ryan KA, Yerges-Armstrong LM, Semba RD, Steinle NI, Mitchell BD, Shuldiner AR, McArdle PF.

J Nutrigenet Nutrigenomics. 2016;9(5-6):254-264. doi: 10.1159/000452890. Epub 2016 Dec 22.

44.

Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex.

Raucci U, Ciofini I, Adamo C, Rega N.

J Phys Chem Lett. 2016 Dec 15;7(24):5015-5021. Epub 2016 Nov 28.

PMID:
27973871
45.

Corrigendum: Synergistic Effects of Metals in a Promising RuII -PtII Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties.

Alberto ME, Russo N, Adamo C.

Chemistry. 2016 Nov 14;22(47):16710. doi: 10.1002/chem.201604661. Epub 2016 Oct 18. No abstract available.

PMID:
27870283
46.

Anchoring groups for dyes in p-DSSC application: insights from DFT.

Wykes M, Odobel F, Adamo C, Ciofini I, Labat F.

J Mol Model. 2016 Dec;22(12):289. Epub 2016 Nov 16.

PMID:
27853949
47.

Design, synthesis, biological evaluation, NMR and DFT studies of structurally simplified trimethoxy benzamides as selective P-glycoprotein inhibitors: the role of molecular flatness.

Stefanachi A, Mangiatordi GF, Tardia P, Alberga D, Leonetti F, Niso M, Colabufo NA, Adamo C, Nicolotti O, Cellamare S.

Chem Biol Drug Des. 2016 Dec;88(6):820-831. doi: 10.1111/cbdd.12811. Epub 2016 Jul 26.

PMID:
27331911
48.

Interaction of osmium(ii) redox probes with DNA: insights from theory.

Sharma A, Delile S, Jabri M, Adamo C, Fave C, Marchal D, Perrier A.

Phys Chem Chem Phys. 2016 Nov 2;18(43):30029-30039.

PMID:
27774536
49.

Theoretical Exploration of Type I/Type II Dual Photoreactivity of Promising Ru(II) Dyads for PDT Approach.

Alberto ME, Pirillo J, Russo N, Adamo C.

Inorg Chem. 2016 Nov 7;55(21):11185-11192. Epub 2016 Oct 18.

PMID:
27753492
50.

Electron Doping of the Parent Cuprate La_{2}CuO_{4} without Cation Substitution.

Wei HI, Adamo C, Nowadnick EA, Lochocki EB, Chatterjee S, Ruf JP, Beasley MR, Schlom DG, Shen KM.

Phys Rev Lett. 2016 Sep 30;117(14):147002. Epub 2016 Sep 28.

PMID:
27740780

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