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Items: 1 to 50 of 258

1.

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. 2018 Aug 24. doi: 10.1002/jcc.25553. [Epub ahead of print]

PMID:
30144120
2.

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
3.

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
4.

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
5.

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
6.

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.

7.

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.

8.

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
9.

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
10.

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.

PMID:
29309183
11.

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
12.

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
13.

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
14.

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
15.

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.

PMID:
28870406
16.

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
17.

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
18.

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
19.

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
20.

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
21.

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
22.

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
23.

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
24.

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.

25.

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.

26.

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.

27.

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
28.

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
29.

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
30.

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
31.

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
32.

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
33.

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
34.

Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies.

La Rocca MV, Rutkowski M, Ringeissen S, Gomar J, Frantz MC, Ngom S, Adamo C.

J Mol Model. 2016 Oct;22(10):250. Epub 2016 Sep 29.

PMID:
27686561
35.

Stealthy role of size-driven stresses in biomechanics of breast implants capsular contracture.

Fraldi M, Esposito L, Cutolo A, Carotenuto AR, Adamo C, Molea G.

J Mech Behav Biomed Mater. 2016 Dec;64:199-208. doi: 10.1016/j.jmbbm.2016.07.028. Epub 2016 Jul 30.

PMID:
27508316
36.

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists.

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

Acc Chem Res. 2016 Aug 16;49(8):1503-13. doi: 10.1021/acs.accounts.6b00232. Epub 2016 Aug 5.

PMID:
27494122
37.

Spice MyPlate: Nutrition Education Focusing Upon Spices and Herbs Improved Diet Quality and Attitudes Among Urban High School Students.

D'Adamo CR, McArdle PF, Balick L, Peisach E, Ferguson T, Diehl A, Bustad K, Bowden B, Pierce BA, Berman BM.

Am J Health Promot. 2016 May;30(5):346-56. doi: 10.1177/0890117116646333.

PMID:
27404643
38.

Synergistic Effects of Metals in a Promising Ru(II) -Pt(II) Assembly for a Combined Anticancer Approach: Theoretical Exploration of the Photophysical Properties.

Alberto ME, Russo N, Adamo C.

Chemistry. 2016 Jun 27;22(27):9162-8. doi: 10.1002/chem.201601089. Epub 2016 Jun 1. Erratum in: Chemistry. 2016 Nov 14;22(47):16710.

PMID:
27249166
39.

Strain Control of Fermiology and Many-Body Interactions in Two-Dimensional Ruthenates.

Burganov B, Adamo C, Mulder A, Uchida M, King PD, Harter JW, Shai DE, Gibbs AS, Mackenzie AP, Uecker R, Bruetzam M, Beasley MR, Fennie CJ, Schlom DG, Shen KM.

Phys Rev Lett. 2016 May 13;116(19):197003. doi: 10.1103/PhysRevLett.116.197003. Epub 2016 May 13.

PMID:
27232037
40.

Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure.

Wilbraham L, Adamo C, Labat F, Ciofini I.

J Chem Theory Comput. 2016 Jul 12;12(7):3316-24. doi: 10.1021/acs.jctc.6b00263. Epub 2016 Jun 16.

PMID:
27231786
41.

Giant Resistive Switching via Control of Ferroelectric Charged Domain Walls.

Li L, Britson J, Jokisaari JR, Zhang Y, Adamo C, Melville A, Schlom DG, Chen LQ, Pan X.

Adv Mater. 2016 Aug;28(31):6574-80. doi: 10.1002/adma.201600160. Epub 2016 May 23.

42.

Effects of different heat treatments on lysozyme quantity and antimicrobial activity of jenny milk.

Cosentino C, Labella C, Elshafie HS, Camele I, Musto M, Paolino R, D'Adamo C, Freschi P.

J Dairy Sci. 2016 Jul;99(7):5173-5179. doi: 10.3168/jds.2015-10702. Epub 2016 May 4.

PMID:
27157571
43.

Quadratic integrand double-hybrid made spin-component-scaled.

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

J Chem Phys. 2016 Mar 28;144(12):124104. doi: 10.1063/1.4944465.

PMID:
27036424
44.

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach.

Presti D, Labat F, Pedone A, Frisch MJ, Hratchian HP, Ciofini I, Cristina Menziani M, Adamo C.

J Comput Chem. 2016 Apr 5;37(9):861-70. doi: 10.1002/jcc.24282. Epub 2016 Jan 5.

PMID:
26919703
45.

Modeling the photosensitizing properties of thiolate-protected gold nanoclusters.

Azarias C, Adamo C, Perrier A.

Phys Chem Chem Phys. 2016 Mar 21;18(11):7737-50. doi: 10.1039/c5cp08051g.

PMID:
26910037
46.

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems.

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

J Phys Chem A. 2016 Mar 17;120(10):1756-62. doi: 10.1021/acs.jpca.6b00994. Epub 2016 Mar 3.

PMID:
26901447
47.

Molecular dynamics simulations of a lithium/sodium carbonate mixture.

Ottochian A, Ricca C, Labat F, Adamo C.

J Mol Model. 2016 Mar;22(3):61. doi: 10.1007/s00894-016-2921-4. Epub 2016 Feb 20.

PMID:
26897519
48.

A Common Variant in the SETD7 Gene Predicts Serum Lycopene Concentrations.

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

Nutrients. 2016 Feb 6;8(2):82. doi: 10.3390/nu8020082.

49.

Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules.

Savarese M, Brémond É, Adamo C, Rega N, Ciofini I.

Chemphyschem. 2016 May 18;17(10):1530-8. doi: 10.1002/cphc.201500908. Epub 2016 Apr 13.

PMID:
26751998
50.

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.

Brémond É, Savarese M, Su NQ, Pérez-Jiménez ÁJ, Xu X, Sancho-García JC, Adamo C.

J Chem Theory Comput. 2016 Feb 9;12(2):459-65. doi: 10.1021/acs.jctc.5b01144. Epub 2016 Jan 11.

PMID:
26730741

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