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Items: 1 to 50 of 243

1.

Ab Initio Analysis of Metal-Ligand Bonding in An(COT)2 with An=Th, U in Their Ground- and Core-Excited States.

Ganguly G, Sergentu DC, Autschbach J.

Chemistry. 2020 Jan 13. doi: 10.1002/chem.201904166. [Epub ahead of print]

PMID:
31930585
2.

The Sodium Anion Is Strongly Perturbed in the Condensed Phase Even Though It Appears Like a Free Ion in Nuclear Magnetic Resonance Experiments.

Abella L, Philips A, Autschbach J.

J Phys Chem Lett. 2020 Jan 21:843-850. doi: 10.1021/acs.jpclett.9b03432. [Epub ahead of print]

PMID:
31928009
3.

Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile.

Philips A, Autschbach J.

Phys Chem Chem Phys. 2019 Dec 11;21(48):26621-26629. doi: 10.1039/c9cp04976b.

PMID:
31793957
4.

Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages.

Zhuang J, Abella L, Sergentu DC, Yao YR, Jin M, Yang W, Zhang X, Li X, Zhang D, Zhao Y, Li X, Wang S, Echegoyen L, Autschbach J, Chen N.

J Am Chem Soc. 2019 Dec 26;141(51):20249-20260. doi: 10.1021/jacs.9b10247. Epub 2019 Dec 13.

PMID:
31793304
5.

Phosphahelicenes with (Thio)Phosphinic Acid and Ester Functions by the Oxidative Photocyclisation Approach.

Febvay J, Demmer CS, Retailleau P, Crassous J, Abella L, Autschbach J, Voituriez A, Marinetti A.

Chemistry. 2019 Dec 5;25(68):15609-15614. doi: 10.1002/chem.201903750. Epub 2019 Nov 7.

PMID:
31584219
6.

Synthesis, Characterization, and Electrochemistry of the Homoleptic f Element Ketimide Complexes [Li]2[M(N═CtBuPh)6] (M = Ce, Th).

Assefa MK, Sergentu DC, Seaman LA, Wu G, Autschbach J, Hayton TW.

Inorg Chem. 2019 Oct 7;58(19):12654-12661. doi: 10.1021/acs.inorgchem.9b01428. Epub 2019 Sep 24.

PMID:
31549824
7.

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 Nov 12;15(11):5925-5964. doi: 10.1021/acs.jctc.9b00532. Epub 2019 Oct 1.

8.

Use of 15N NMR spectroscopy to probe covalency in a thorium nitride.

Staun SL, Sergentu DC, Wu G, Autschbach J, Hayton TW.

Chem Sci. 2019 Jun 4;10(26):6431-6436. doi: 10.1039/c9sc01960j. eCollection 2019 Jul 14.

9.

Computational investigation of catalytic effects of CX3COOH (X = F,Cl,H) on the three-component cyclocondensation reaction.

Abdullayev Y, Sudjaev A, Autschbach J.

J Mol Model. 2019 May 25;25(6):173. doi: 10.1007/s00894-019-4059-7.

PMID:
31129725
10.

Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes.

Gendron F, Moore Ii B, Cador O, Pointillart F, Autschbach J, Le Guennic B.

J Chem Theory Comput. 2019 Jul 9;15(7):4140-4155. doi: 10.1021/acs.jctc.9b00286. Epub 2019 Jun 12.

PMID:
31125219
11.

Homoleptic Aryl Complexes of Uranium (IV).

Wolford NJ, Sergentu DC, Brennessel WW, Autschbach J, Neidig ML.

Angew Chem Int Ed Engl. 2019 Jul 22;58(30):10266-10270. doi: 10.1002/anie.201905423. Epub 2019 Jun 24.

PMID:
31119855
12.

Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions.

Heit YN, Sergentu DC, Autschbach J.

Phys Chem Chem Phys. 2019 Mar 6;21(10):5586-5597. doi: 10.1039/c8cp07849a.

PMID:
30785440
13.

Magnetic Coupling in the Ce(III) Dimer Ce2(COT)3.

Gendron F, Autschbach J, Malrieu JP, Bolvin H.

Inorg Chem. 2019 Jan 7;58(1):581-593. doi: 10.1021/acs.inorgchem.8b02771. Epub 2018 Dec 19.

PMID:
30565926
14.

Quadrupolar 14N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents.

Philips A, Marchenko A, Ducati LC, Autschbach J.

J Chem Theory Comput. 2019 Jan 8;15(1):509-519. doi: 10.1021/acs.jctc.8b00807. Epub 2018 Dec 6.

PMID:
30462503
15.

Molecular QTAIM Topology Is Sensitive to Relativistic Corrections.

Anderson JSM, Rodríguez JI, Ayers PW, Trujillo-González DE, Götz AW, Autschbach J, Castillo-Alvarado FL, Yamashita K.

Chemistry. 2019 Feb 18;25(10):2538-2544. doi: 10.1002/chem.201804464. Epub 2019 Jan 23.

PMID:
30393899
16.

Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding.

Surbella RG, Ducati LC, Autschbach J, Pellegrini KL, McNamara BK, Schwantes JM, Cahill CL.

Chem Commun (Camb). 2018 Oct 23;54(85):12014-12017. doi: 10.1039/c8cc05578e.

PMID:
30295690
17.

Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes.

Sergentu DC, Duignan TJ, Autschbach J.

J Phys Chem Lett. 2018 Sep 20;9(18):5583-5591. doi: 10.1021/acs.jpclett.8b02412. Epub 2018 Sep 12.

PMID:
30180572
18.

Similar ligand-metal bonding for transition metals and actinides? 5f1 U(C7H7)2-versus 3d n metallocenes.

Sergentu DC, Gendron F, Autschbach J.

Chem Sci. 2018 Jun 11;9(29):6292-6306. doi: 10.1039/c7sc05373h. eCollection 2018 Aug 7.

19.

Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity.

Shen C, Srebro-Hooper M, Weymuth T, Krausbeck F, Navarrete JTL, Ramírez FJ, Nieto-Ortega B, Casado J, Reiher M, Autschbach J, Crassous J.

Chemistry. 2018 Oct 9;24(56):15067-15079. doi: 10.1002/chem.201803069. Epub 2018 Sep 14.

PMID:
30044521
20.

A diuranium carbide cluster stabilized inside a C80 fullerene cage.

Zhang X, Li W, Feng L, Chen X, Hansen A, Grimme S, Fortier S, Sergentu DC, Duignan TJ, Autschbach J, Wang S, Wang Y, Velkos G, Popov AA, Aghdassi N, Duhm S, Li X, Li J, Echegoyen L, Schwarz WHE, Chen N.

Nat Commun. 2018 Jul 16;9(1):2753. doi: 10.1038/s41467-018-05210-8.

21.

Helicenes Grafted with 1,1,4,4-Tetracyanobutadiene Moieties: π-Helical Push-Pull Systems with Strong Electronic Circular Dichroism and Two-Photon Absorption.

Bouvier R, Durand R, Favereau L, Srebro-Hooper M, Dorcet V, Roisnel T, Vanthuyne N, Vesga Y, Donnelly J, Hernandez F, Autschbach J, Trolez Y, Crassous J.

Chemistry. 2018 Sep 25;24(54):14484-14494. doi: 10.1002/chem.201802763. Epub 2018 Sep 3.

22.

A Pseudotetrahedral Uranium(V) Complex.

Tondreau AM, Duignan TJ, Stein BW, Fleischauer VE, Autschbach J, Batista ER, Boncella JM, Ferrier MG, Kozimor SA, Mocko V, Neidig ML, Cary SK, Yang P.

Inorg Chem. 2018 Jul 16;57(14):8106-8115. doi: 10.1021/acs.inorgchem.7b03139. Epub 2018 Jul 5.

PMID:
29975519
23.

Palladium Acetate Revisited: Unusual Ring-Current Effects, One-Electron Reduction, and Metal-Metal Bonding.

Pakula RJ, Srebro-Hooper M, Fry CG, Reich HJ, Autschbach J, Berry JF.

Inorg Chem. 2018 Jul 16;57(14):8046-8049. doi: 10.1021/acs.inorgchem.8b01369. Epub 2018 Jul 3.

PMID:
29969243
24.

Low-Spin Fe(III) Macrocyclic Complexes of Imidazole-Appended 1,4,7-Triazacyclononane as Paramagnetic Probes.

Tsitovich PB, Gendron F, Nazarenko AY, Livesay BN, Lopez AP, Shores MP, Autschbach J, Morrow JR.

Inorg Chem. 2018 Jul 16;57(14):8364-8374. doi: 10.1021/acs.inorgchem.8b01022. Epub 2018 Jun 25.

PMID:
29939736
25.

Influence of Substituents on the Electronic Structure of Mono- and Bis(phosphido) Thorium(IV) Complexes.

Rungthanaphatsophon P, Duignan TJ, Myers AJ, Vilanova SP, Barnes CL, Autschbach J, Batista ER, Yang P, Walensky JR.

Inorg Chem. 2018 Jun 18;57(12):7270-7278. doi: 10.1021/acs.inorgchem.8b00922. Epub 2018 Jun 1.

PMID:
29855186
26.

The halogen effect on the 13C NMR chemical shift in substituted benzenes.

V Viesser R, Ducati LC, Tormena CF, Autschbach J.

Phys Chem Chem Phys. 2018 Apr 25;20(16):11247-11259. doi: 10.1039/c8cp01249k.

PMID:
29632914
27.

Exciton coupling in diketopyrrolopyrrole-helicene derivatives leads to red and near-infrared circularly polarized luminescence.

Dhbaibi K, Favereau L, Srebro-Hooper M, Jean M, Vanthuyne N, Zinna F, Jamoussi B, Di Bari L, Autschbach J, Crassous J.

Chem Sci. 2017 Nov 15;9(3):735-742. doi: 10.1039/c7sc04312k. eCollection 2018 Jan 21.

28.

Redox-triggered chiroptical switching activity of ruthenium(III)-bis-(β-diketonato) complexes bearing a bipyridine-helicene ligand.

Saleh N, Vanthuyne N, Bonvoisin J, Autschbach J, Srebro-Hooper M, Crassous J.

Chirality. 2018 May;30(5):592-601. doi: 10.1002/chir.22835. Epub 2018 Mar 2.

PMID:
29498438
29.

Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn-Sham and coupled-cluster methods.

Pal AK, Duignan TJ, Autschbach J.

Phys Chem Chem Phys. 2018 Mar 7;20(10):7303-7316. doi: 10.1039/c7cp08655e.

PMID:
29485150
30.

Thermochromic Uranyl Isothiocyanates: Influencing Charge Transfer Bands with Supramolecular Structure.

Surbella RG 3rd, Ducati LC, Autschbach J, Deifel NP, Cahill CL.

Inorg Chem. 2018 Mar 5;57(5):2455-2471. doi: 10.1021/acs.inorgchem.7b02702. Epub 2018 Feb 13.

PMID:
29436836
31.

Calculation of Dipole-Forbidden 5f Absorption Spectra of Uranium(V) Hexa-Halide Complexes.

Heit YN, Gendron F, Autschbach J.

J Phys Chem Lett. 2018 Feb 15;9(4):887-894. doi: 10.1021/acs.jpclett.7b03441. Epub 2018 Feb 8.

PMID:
29377704
32.

Understanding and Controlling the Emission Brightness and Color of Molecular Cerium Luminophores.

Qiao Y, Sergentu DC, Yin H, Zabula AV, Cheisson T, McSkimming A, Manor BC, Carroll PJ, Anna JM, Autschbach J, Schelter EJ.

J Am Chem Soc. 2018 Apr 4;140(13):4588-4595. doi: 10.1021/jacs.7b13339. Epub 2018 Mar 5.

PMID:
29359933
33.

Crystal Field in Rare-Earth Complexes: From Electrostatics to Bonding.

Alessandri R, Zulfikri H, Autschbach J, Bolvin H.

Chemistry. 2018 Apr 11;24(21):5538-5550. doi: 10.1002/chem.201705748. Epub 2018 Mar 8.

PMID:
29356203
34.

Enantioselective Recognition of Ammonium Carbamates in a Chiral Metal-Organic Framework.

Martell JD, Porter-Zasada LB, Forse AC, Siegelman RL, Gonzalez MI, Oktawiec J, Runčevski T, Xu J, Srebro-Hooper M, Milner PJ, Colwell KA, Autschbach J, Reimer JA, Long JR.

J Am Chem Soc. 2017 Nov 8;139(44):16000-16012. doi: 10.1021/jacs.7b09983. Epub 2017 Oct 25.

35.

The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the 13C NMR chemical shifts in substituted benzenes.

Viesser RV, Ducati LC, Tormena CF, Autschbach J.

Chem Sci. 2017 Sep 1;8(9):6570-6576. doi: 10.1039/c7sc02163a. Epub 2017 Jul 21.

36.

X-ray circular dichroism signals: a unique probe of local molecular chirality.

Zhang Y, Rouxel JR, Autschbach J, Govind N, Mukamel S.

Chem Sci. 2017 Sep 1;8(9):5969-5978. doi: 10.1039/c7sc01347g. Epub 2017 Jun 26.

37.

A new Pu(iii) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5]·2Cl·2H2O as obtained via supramolecular assembly in aqueous, high chloride media.

Surbella RG, Ducati LC, Pellegrini KL, McNamara BK, Autschbach J, Schwantes JM, Cahill CL.

Chem Commun (Camb). 2017 Sep 28;53(78):10816-10819. doi: 10.1039/c7cc05988d.

PMID:
28926048
38.

Electronic Structure and Properties of Berkelium Iodates.

Silver MA, Cary SK, Garza AJ, Baumbach RE, Arico AA, Galmin GA, Chen KW, Johnson JA, Wang JC, Clark RJ, Chemey A, Eaton TM, Marsh ML, Seidler K, Galley SS, van de Burgt L, Gray AL, Hobart DE, Hanson K, Van Cleve SM, Gendron F, Autschbach J, Scuseria GE, Maron L, Speldrich M, Kögerler P, Celis-Barros C, Páez-Hernández D, Arratia-Pérez R, Ruf M, Albrecht-Schmitt TE.

J Am Chem Soc. 2017 Sep 27;139(38):13361-13375. doi: 10.1021/jacs.7b05569. Epub 2017 Sep 14.

PMID:
28817775
39.

Quadrupolar NMR Relaxation from ab Initio Molecular Dynamics: Improved Sampling and Cluster Models versus Periodic Calculations.

Philips A, Marchenko A, Truflandier LA, Autschbach J.

J Chem Theory Comput. 2017 Sep 12;13(9):4397-4409. doi: 10.1021/acs.jctc.7b00584. Epub 2017 Aug 9.

PMID:
28719202
40.

Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms.

Carter KP, Kalaj M, Surbella RG 3rd, Ducati LC, Autschbach J, Cahill CL.

Chemistry. 2017 Nov 2;23(61):15355-15369. doi: 10.1002/chem.201702744. Epub 2017 Aug 15.

PMID:
28707416
41.

Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes.

Duignan TJ, Autschbach J, Batista E, Yang P.

J Chem Theory Comput. 2017 Aug 8;13(8):3614-3625. doi: 10.1021/acs.jctc.7b00526. Epub 2017 Jul 31.

PMID:
28700234
42.

Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly.

Surbella RG 3rd, Ducati LC, Pellegrini KL, McNamara BK, Autschbach J, Schwantes JM, Cahill CL.

J Am Chem Soc. 2017 Aug 9;139(31):10843-10855. doi: 10.1021/jacs.7b05689. Epub 2017 Jul 26.

PMID:
28700221
43.

Magnetic circular dichroism of UCl6- in the ligand-to-metal charge-transfer spectral region.

Gendron F, Fleischauer VE, Duignan TJ, Scott BL, Löble MW, Cary SK, Kozimor SA, Bolvin H, Neidig ML, Autschbach J.

Phys Chem Chem Phys. 2017 Jul 5;19(26):17300-17313. doi: 10.1039/c7cp02572f.

PMID:
28642944
44.

Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem".

Moore B 2nd, Schrader RL, Kowalski K, Autschbach J.

ChemistryOpen. 2017 May 2;6(3):385-392. doi: 10.1002/open.201700046. eCollection 2017 Jun.

45.

Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and 17O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics.

Marchenko A, Truflandier LA, Autschbach J.

Inorg Chem. 2017 Jul 3;56(13):7384-7396. doi: 10.1021/acs.inorgchem.7b00396. Epub 2017 Jun 9.

PMID:
28598146
46.

Enantiopure Cycloiridiated Complexes Bearing a Pentahelicenic N-Heterocyclic Carbene and Displaying Long-Lived Circularly Polarized Phosphorescence.

Hellou N, Srebro-Hooper M, Favereau L, Zinna F, Caytan E, Toupet L, Dorcet V, Jean M, Vanthuyne N, Williams JAG, Di Bari L, Autschbach J, Crassous J.

Angew Chem Int Ed Engl. 2017 Jul 3;56(28):8236-8239. doi: 10.1002/anie.201704263. Epub 2017 Jun 12.

PMID:
28544563
47.

Calculating Natural Optical Activity of Molecules from First Principles.

Srebro-Hooper M, Autschbach J.

Annu Rev Phys Chem. 2017 May 5;68:399-420. doi: 10.1146/annurev-physchem-052516-044827.

PMID:
28463650
48.

Synthesis, Spectroelectrochemical Behavior, and Chiroptical Switching of Tris(β-diketonato) Complexes of Ruthenium(III), Chromium(III), and Cobalt(III).

Cortijo M, Viala C, Reynaldo T, Favereau L, Fabing I, Srebro-Hooper M, Autschbach J, Ratel-Ramond N, Crassous J, Bonvoisin J.

Inorg Chem. 2017 Apr 17;56(8):4556-4568. doi: 10.1021/acs.inorgchem.6b03094. Epub 2017 Apr 5.

49.

Puzzling Lack of Temperature Dependence of the PuO2 Magnetic Susceptibility Explained According to Ab Initio Wave Function Calculations.

Gendron F, Autschbach J.

J Phys Chem Lett. 2017 Feb 2;8(3):673-678. doi: 10.1021/acs.jpclett.6b02968. Epub 2017 Jan 23.

PMID:
28112941
50.

Structure and Bonding Investigation of Plutonium Peroxocarbonate Complexes Using Cerium Surrogates and Electronic Structure Modeling.

Sweet LE, Corbey JF, Gendron F, Autschbach J, McNamara BK, Ziegelgruber KL, Arrigo LM, Peper SM, Schwantes JM.

Inorg Chem. 2017 Jan 17;56(2):791-801. doi: 10.1021/acs.inorgchem.6b02235. Epub 2016 Dec 29.

PMID:
28033000

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