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Items: 1 to 50 of 551

1.

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals.

Sand AM, Kidder KM, Truhlar DG, Gagliardi L.

J Phys Chem A. 2019 Oct 14. doi: 10.1021/acs.jpca.9b08134. [Epub ahead of print]

PMID:
31609619
2.

Genetic syndromes with localized subcutaneous fat tissue accumulation.

Precone V, Barati S, Paolacci S, Salgarello M, Visconti G, Gentileschi S, Guerri G, Gagliardi L, Aquilanti B, Matera G, Velluti V, Miggiano GAD, Herbst KL, Bertelli M.

Acta Biomed. 2019 Sep 30;90(10-S):90-92. doi: 10.23750/abm.v90i10-S.8767.

PMID:
31577262
3.

Mendelian non-syndromic obesity.

Paolacci S, Pompucci G, Paolini B, Del Ciondolo I, Miggiano GAD, Aquilanti B, Scaramuzza A, Velluti V, Matera G, Gagliardi L, Bertelli M.

Acta Biomed. 2019 Sep 30;90(10-S):87-89. doi: 10.23750/abm.v90i10-S.8766.

PMID:
31577261
4.

Monogenic hyperlipidemias.

Krasi G, Bushati V, Precone V, Cortese B, Agostini F, Tezzele S, Baglivo M, Cecchin S, Aquilanti B, Velluti V, Matera G, Gagliardi L, Miggiano GAD, Bertelli M.

Acta Biomed. 2019 Sep 30;90(10-S):47-49. doi: 10.23750/abm.v90i10-S.8757.

PMID:
31577253
5.

OpenMolcas: From Source Code to Insight.

Fdez Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, Dreuw A, Freitag L, Frutos LM, Gagliardi L, Gendron F, Giussani A, González L, Grell G, Guo M, Hoyer CE, Johansson M, Keller S, Knecht S, Kovačević G, Källman E, Li Manni G, Lundberg M, Ma Y, Mai S, Malhado JP, Malmqvist PÅ, Marquetand P, Mewes SA, Norell J, Olivucci M, Oppel M, Phung QM, Pierloot K, Plasser F, Reiher M, Sand AM, Schapiro I, Sharma P, Stein CJ, Sørensen LK, Truhlar DG, Ugandi M, Ungur L, Valentini A, Vancoillie S, Veryazov V, Weser O, Wesołowski TA, Widmark PO, Wouters S, Zech A, Zobel JP, Lindh R.

J Chem Theory Comput. 2019 Oct 1. doi: 10.1021/acs.jctc.9b00532. [Epub ahead of print]

PMID:
31509407
6.

Neptunyl Peroxide Chemistry: Synthesis and Spectroscopic Characterization of a Neptunyl Triperoxide Compound, Ca2[NpO2(O2)3]·9H2O.

Hickam S, Ray D, Szymanowski JES, Li RY, Dembowski M, Smith P, Gagliardi L, Burns PC.

Inorg Chem. 2019 Sep 16;58(18):12264-12271. doi: 10.1021/acs.inorgchem.9b01712. Epub 2019 Aug 26.

PMID:
31448599
7.

On-Top Ratio for Atoms and Molecules.

Carlson RK, Truhlar DG, Gagliardi L.

J Phys Chem A. 2019 Sep 26;123(38):8294-8304. doi: 10.1021/acs.jpca.9b04259. Epub 2019 Sep 12.

PMID:
31436419
8.

Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition-Metal Oxides.

Gaggioli CA, Sauer J, Gagliardi L.

J Am Chem Soc. 2019 Sep 18;141(37):14603-14611. doi: 10.1021/jacs.9b04006. Epub 2019 Sep 9.

PMID:
31432676
9.

Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method.

Pandharkar R, Hermes MR, Cramer CJ, Gagliardi L.

J Phys Chem Lett. 2019 Sep 19;10(18):5507-5513. doi: 10.1021/acs.jpclett.9b02077. Epub 2019 Sep 4.

PMID:
31429583
10.

Systematic Review of Community- and Home-Based Interventions to Support Parenting and Reduce Risk of Child Maltreatment Among Families With Substance-Exposed Newborns.

West AL, Dauber S, Gagliardi L, Correll L, Lilli AC, Daniels J.

Child Maltreat. 2019 Aug 13:1077559519866272. doi: 10.1177/1077559519866272. [Epub ahead of print]

PMID:
31409120
11.

Optimizing the role of social workers in advance care planning within an academic hospital: an educational intervention program.

Gagliardi L MSW, Morassaei S MSc.

Soc Work Health Care. 2019 Sep;58(8):796-806. doi: 10.1080/00981389.2019.1645794. Epub 2019 Jul 26.

PMID:
31347466
12.

Multiple Bonds in Uranium-Transition Metal Complexes.

Sharma P, Pahls DR, Ramirez BL, Lu CC, Gagliardi L.

Inorg Chem. 2019 Aug 5;58(15):10139-10147. doi: 10.1021/acs.inorgchem.9b01264. Epub 2019 Jul 22.

PMID:
31329432
13.

In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal-Organic Framework.

Gilson SE, Li P, Szymanowski JES, White J, Ray D, Gagliardi L, Farha OK, Burns PC.

J Am Chem Soc. 2019 Jul 31;141(30):11842-11846. doi: 10.1021/jacs.9b06187. Epub 2019 Jul 23.

PMID:
31327227
14.

Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness.

Dong SS, Gagliardi L, Truhlar DG.

J Chem Theory Comput. 2019 Aug 13;15(8):4591-4601. doi: 10.1021/acs.jctc.9b00549. Epub 2019 Jul 31.

PMID:
31306007
15.

Perinatal maternal mental health is associated with both infections and wheezing in early childhood.

Rusconi F, Gagliardi L, Gori E, Porta D, Popovic M, Asta F, Brescianini S, Richiardi L, Ronfani L, Stazi MA.

Pediatr Allergy Immunol. 2019 Jun 28. doi: 10.1111/pai.13103. [Epub ahead of print]

PMID:
31251839
16.

State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine.

Zhou C, Gagliardi L, Truhlar DG.

Phys Chem Chem Phys. 2019 Jul 7;21(25):13486-13493. doi: 10.1039/c9cp02240f. Epub 2019 Jun 17.

PMID:
31204766
17.

Introduction: Computational Design of Catalysts from Molecules to Materials.

Ess D, Gagliardi L, Hammes-Schiffer S.

Chem Rev. 2019 Jun 12;119(11):6507-6508. doi: 10.1021/acs.chemrev.9b00296. No abstract available.

PMID:
31185720
18.

Lead-free double perovskites Cs2InCuCl6 and (CH3NH3)2InCuCl6: electronic, optical, and electrical properties.

Pham HQ, Holmes RJ, Aydil ES, Gagliardi L.

Nanoscale. 2019 Jun 21;11(23):11173-11182. doi: 10.1039/c9nr01645g. Epub 2019 May 31.

PMID:
31149693
19.

Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems.

Wu XP, Gagliardi L, Truhlar DG.

J Chem Theory Comput. 2019 Jul 9;15(7):4208-4217. doi: 10.1021/acs.jctc.9b00274. Epub 2019 Jun 18.

PMID:
31145606
20.

Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment.

Ramirez BL, Sharma P, Eisenhart RJ, Gagliardi L, Lu CC.

Chem Sci. 2019 Feb 4;10(11):3375-3384. doi: 10.1039/c8sc04712j. eCollection 2019 Mar 21.

21.

Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes.

Moore JT, Chatterjee S, Tarrago M, Clouston LJ, Sproules S, Bill E, Bernales V, Gagliardi L, Ye S, Lancaster KM, Lu CC.

Inorg Chem. 2019 May 6;58(9):6199-6214. doi: 10.1021/acs.inorgchem.9b00442. Epub 2019 Apr 8.

22.

A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics.

Ghosh S, Asher JC, Gagliardi L, Cramer CJ, Govind N.

J Chem Phys. 2019 Mar 14;150(10):104103. doi: 10.1063/1.5061746.

PMID:
30876354
23.

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes.

Sharma P, Bernales V, Knecht S, Truhlar DG, Gagliardi L.

Chem Sci. 2018 Nov 26;10(6):1716-1723. doi: 10.1039/c8sc03569e. eCollection 2019 Feb 14.

24.

Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas Adsorption.

Aubrey ML, Kapelewski MT, Melville JF, Oktawiec J, Presti D, Gagliardi L, Long JR.

J Am Chem Soc. 2019 Mar 27;141(12):5005-5013. doi: 10.1021/jacs.9b00654. Epub 2019 Mar 13.

PMID:
30827099
25.

A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine.

Scott T, Nieman R, Luxon A, Zhang B, Lischka H, Gagliardi L, Parish CA.

J Phys Chem A. 2019 Mar 14;123(10):2049-2057. doi: 10.1021/acs.jpca.8b12440. Epub 2019 Mar 4.

PMID:
30779575
26.

State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound.

Dong SS, Huang KB, Gagliardi L, Truhlar DG.

J Phys Chem A. 2019 Mar 14;123(10):2100-2106. doi: 10.1021/acs.jpca.9b01301. Epub 2019 Mar 4.

PMID:
30779572
27.

Maternal hypertension and survival in singletons and twins born at 23-29 weeks: not just one answer….

Gagliardi L, Basso O.

Pediatr Res. 2019 Apr;85(5):697-702. doi: 10.1038/s41390-019-0337-4. Epub 2019 Feb 14.

PMID:
30763949
28.

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces.

Zhou C, Gagliardi L, Truhlar DG.

J Phys Chem A. 2019 Apr 18;123(15):3389-3394. doi: 10.1021/acs.jpca.8b12479. Epub 2019 Apr 4.

PMID:
30763100
29.

Racial/Ethnic Disparities in Neonatal Outcomes.

Gagliardi L.

JAMA Pediatr. 2019 Apr 1;173(4):396-397. doi: 10.1001/jamapediatrics.2018.5393. No abstract available.

PMID:
30742203
30.

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins.

Marín MDC, De Vico L, Dong SS, Gagliardi L, Truhlar DG, Olivucci M.

J Chem Theory Comput. 2019 Mar 12;15(3):1915-1923. doi: 10.1021/acs.jctc.8b01069. Epub 2019 Feb 20.

PMID:
30721054
31.

Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory.

Bao JJ, Gagliardi L, Truhlar DG.

J Phys Chem Lett. 2019 Feb 21;10(4):799-805. doi: 10.1021/acs.jpclett.8b03846. Epub 2019 Feb 8.

PMID:
30715896
32.

Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides.

Galley SS, Pattenaude SA, Gaggioli CA, Qiao Y, Sperling JM, Zeller M, Pakhira S, Mendoza-Cortes JL, Schelter EJ, Albrecht-Schmitt TE, Gagliardi L, Bart SC.

J Am Chem Soc. 2019 Feb 13;141(6):2356-2366. doi: 10.1021/jacs.8b10251. Epub 2019 Feb 4.

PMID:
30714372
33.

Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts.

Wu XP, Gagliardi L, Truhlar DG.

J Chem Phys. 2019 Jan 28;150(4):041701. doi: 10.1063/1.5043538.

PMID:
30709313
34.

Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method.

Hermes MR, Gagliardi L.

J Chem Theory Comput. 2019 Feb 12;15(2):972-986. doi: 10.1021/acs.jctc.8b01009. Epub 2019 Feb 4.

PMID:
30620876
35.

Feeding Practices in Very Preterm and Very Low Birth Weight Infants in an Area Where a Network of Human Milk Banks Is in Place.

Berti E, Puglia M, Perugi S, Gagliardi L, Bosi C, Ingargiola A, Magi L, Martelli E, Pratesi S, Sigali E, Tomasini B, Rusconi F.

Front Pediatr. 2018 Dec 6;6:387. doi: 10.3389/fped.2018.00387. eCollection 2018.

36.

Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory.

Sharma P, Bernales V, Truhlar DG, Gagliardi L.

J Phys Chem Lett. 2019 Jan 3;10(1):75-81. doi: 10.1021/acs.jpclett.8b03277. Epub 2018 Dec 21.

PMID:
30540476
37.

Gestational weight gain charts for different body mass index groups for women in Europe, North America, and Oceania.

Santos S, Eekhout I, Voerman E, Gaillard R, Barros H, Charles MA, Chatzi L, Chevrier C, Chrousos GP, Corpeleijn E, Costet N, Crozier S, Doyon M, Eggesbø M, Fantini MP, Farchi S, Forastiere F, Gagliardi L, Georgiu V, Godfrey KM, Gori D, Grote V, Hanke W, Hertz-Picciotto I, Heude B, Hivert MF, Hryhorczuk D, Huang RC, Inskip H, Jusko TA, Karvonen AM, Koletzko B, Küpers LK, Lagström H, Lawlor DA, Lehmann I, Lopez-Espinosa MJ, Magnus P, Majewska R, Mäkelä J, Manios Y, McDonald SW, Mommers M, Morgen CS, Moschonis G, Murínová Ľ, Newnham J, Nohr EA, Andersen AN, Oken E, Oostvogels AJJM, Pac A, Papadopoulou E, Pekkanen J, Pizzi C, Polanska K, Porta D, Richiardi L, Rifas-Shiman SL, Roeleveld N, Santa-Marina L, Santos AC, Smit HA, Sørensen TIA, Standl M, Stanislawski M, Stoltenberg C, Thiering E, Thijs C, Torrent M, Tough SC, Trnovec T, van Gelder MMHJ, van Rossem L, von Berg A, Vrijheid M, Vrijkotte TGM, Zvinchuk O, van Buuren S, Jaddoe VWV.

BMC Med. 2018 Nov 5;16(1):201. doi: 10.1186/s12916-018-1189-1.

38.

Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes.

Desai SP, Ye J, Zheng J, Ferrandon MS, Webber TE, Platero-Prats AE, Duan J, Garcia-Holley P, Camaioni DM, Chapman KW, Delferro M, Farha OK, Fulton JL, Gagliardi L, Lercher JA, Penn RL, Stein A, Lu CC.

J Am Chem Soc. 2018 Nov 14;140(45):15309-15318. doi: 10.1021/jacs.8b08550. Epub 2018 Nov 1.

PMID:
30352506
39.

Determination of thermodynamic binding constants by affinity capillary electrophoresis.

Lancioni C, Keunchkarian S, Castells CB, Gagliardi LG.

Talanta. 2019 Jan 15;192:448-454. doi: 10.1016/j.talanta.2018.09.044. Epub 2018 Sep 14.

PMID:
30348416
40.

From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks.

Islamoglu T, Ray D, Li P, Majewski MB, Akpinar I, Zhang X, Cramer CJ, Gagliardi L, Farha OK.

Inorg Chem. 2018 Nov 5;57(21):13246-13251. doi: 10.1021/acs.inorgchem.8b01748. Epub 2018 Oct 9.

PMID:
30299939
41.

Exenatide corrects postprandial hyperglycaemia in young people with cystic fibrosis and impaired glucose tolerance: A randomized crossover trial.

Geyer MC, Sullivan T, Tai A, Morton JM, Edwards S, Martin AJ, Perano SJ, Gagliardi L, Rayner CK, Horowitz M, Couper JJ.

Diabetes Obes Metab. 2019 Mar;21(3):700-704. doi: 10.1111/dom.13544. Epub 2018 Oct 25.

PMID:
30259623
42.

Cavity Formation in Confined Growing Crystals.

Kohler F, Gagliardi L, Pierre-Louis O, Dysthe DK.

Phys Rev Lett. 2018 Aug 31;121(9):096101. doi: 10.1103/PhysRevLett.121.096101.

PMID:
30230887
43.

A machine learning approach to estimating preterm infants survival: development of the Preterm Infants Survival Assessment (PISA) predictor.

Podda M, Bacciu D, Micheli A, Bellù R, Placidi G, Gagliardi L.

Sci Rep. 2018 Sep 13;8(1):13743. doi: 10.1038/s41598-018-31920-6.

44.

Early Intervention to Improve Sucking in Preterm Newborns: A Systematic Review of Quantitative Studies.

Grassi A, Sgherri G, Chorna O, Marchi V, Gagliardi L, Cecchi F, Laschi C, Guzzetta A.

Adv Neonatal Care. 2019 Apr;19(2):97-109. doi: 10.1097/ANC.0000000000000543.

PMID:
30199390
45.

May nutritional status worsen during hospital stay? A sub-group analysis from a cross-sectional study.

Rinninella E, Cintoni M, De Lorenzo A, Anselmi G, Gagliardi L, Addolorato G, Miggiano GAD, Gasbarrini A, Mele MC.

Intern Emerg Med. 2019 Jan;14(1):51-57. doi: 10.1007/s11739-018-1944-5. Epub 2018 Sep 6.

PMID:
30191534
46.

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization.

Liu J, Ye J, Li Z, Otake KI, Liao Y, Peters AW, Noh H, Truhlar DG, Gagliardi L, Cramer CJ, Farha OK, Hupp JT.

J Am Chem Soc. 2018 Sep 12;140(36):11174-11178. doi: 10.1021/jacs.8b06006. Epub 2018 Aug 30.

PMID:
30141922
47.

Correction to: Randomized Trial of a Training Program to Improve Home Visitor Communication around Sensitive Topics.

West A, Gagliardi L, Gatewood A, Higman S, Daniels J, O'Neill K, Duggan A.

Matern Child Health J. 2018 Oct;22(Suppl 1):122. doi: 10.1007/s10995-018-2624-9.

48.

Combining Wave Function Methods with Density Functional Theory for Excited States.

Ghosh S, Verma P, Cramer CJ, Gagliardi L, Truhlar DG.

Chem Rev. 2018 Aug 8;118(15):7249-7292. doi: 10.1021/acs.chemrev.8b00193. Epub 2018 Jul 25.

PMID:
30044618
49.

State-interaction pair-density functional theory.

Sand AM, Hoyer CE, Truhlar DG, Gagliardi L.

J Chem Phys. 2018 Jul 14;149(2):024106. doi: 10.1063/1.5036727.

PMID:
30007390
50.

Theoretical Investigation of Plutonium-Based Single-Molecule Magnets.

Gaggioli CA, Gagliardi L.

Inorg Chem. 2018 Jul 16;57(14):8098-8105. doi: 10.1021/acs.inorgchem.8b00170. Epub 2018 Jul 3.

PMID:
29968473

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