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Items: 1 to 50 of 1453

1.

Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study.

Davis MM, Weidman JD, Abbott AS, Douberly GE, Turney JM, Schaefer HF 3rd.

J Chem Phys. 2019 Sep 28;151(12):124302. doi: 10.1063/1.5113800.

PMID:
31575204
2.

Dispersion Effects in Stabilizing Organometallic Compounds: The Tetra-1-Norbornyl Derivatives of the First Row Transition Metals as Exceptional Examples.

Li H, Hu Y, Wan D, Zhang Z, Fan Q, King RB, Schaefer HF.

J Phys Chem A. 2019 Sep 30. doi: 10.1021/acs.jpca.9b06769. [Epub ahead of print]

PMID:
31568730
3.

Morphological and Molecular Characterization of Zanthoxylum zanthoxyloides (Rutaceae) from Burkina Faso.

Ouédraogo L, Fuchs D, Schaefer H, Kiendrebeogo M.

Plants (Basel). 2019 Sep 19;8(9). pii: E353. doi: 10.3390/plants8090353.

4.

Unusual η1-Coordinated Alkyne and Alkene Complexes.

Li L, Dong M, Zhu HJ, Peng B, Xie Y, Schaefer H.

Chemistry. 2019 Sep 13. doi: 10.1002/chem.201903824. [Epub ahead of print]

PMID:
31517412
5.

Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit.

Bartlett MA, Kazez AH, Schaefer HF, Allen WD.

J Chem Phys. 2019 Sep 7;151(9):094304. doi: 10.1063/1.5110291.

PMID:
31492062
6.

The addition of methanol to Criegee intermediates.

Aroeira GJR, Abbott AS, Elliott SN, Turney JM, Schaefer HF.

Phys Chem Chem Phys. 2019 Aug 28;21(32):17760-17771. doi: 10.1039/c9cp03480c. Epub 2019 Aug 1.

PMID:
31368461
7.

Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods.

Zhang B, Altarawy D, Barnes T, Turney JM, Schaefer HF 3rd.

J Chem Theory Comput. 2019 Aug 13;15(8):4362-4373. doi: 10.1021/acs.jctc.9b00182. Epub 2019 Jul 16.

PMID:
31310719
8.

PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces.

Abbott AS, Turney JM, Zhang B, Smith DGA, Altarawy D, Schaefer HF 3rd.

J Chem Theory Comput. 2019 Aug 13;15(8):4386-4398. doi: 10.1021/acs.jctc.9b00312. Epub 2019 Jul 8.

PMID:
31283237
9.

European mushroom assemblages are darker in cold climates.

Krah FS, Büntgen U, Schaefer H, Müller J, Andrew C, Boddy L, Diez J, Egli S, Freckleton R, Gange AC, Halvorsen R, Heegaard E, Heideroth A, Heibl C, Heilmann-Clausen J, Høiland K, Kar R, Kauserud H, Kirk PM, Kuyper TW, Krisai-Greilhuber I, Norden J, Papastefanou P, Senn-Irlet B, Bässler C.

Nat Commun. 2019 Jun 28;10(1):2890. doi: 10.1038/s41467-019-10767-z.

10.

Lewis base-complexed magnesium dithiolenes.

Wang Y, Maxi NA, Xie Y, Wei P, Schaefer HF, Robinson GH.

Chem Commun (Camb). 2019 Jul 9;55(56):8087-8089. doi: 10.1039/c9cc03427g.

PMID:
31231726
11.

Origin and domestication of Cucurbitaceae crops: insights from phylogenies, genomics and archaeology.

Chomicki G, Schaefer H, Renner SS.

New Phytol. 2019 Jun 22. doi: 10.1111/nph.16015. [Epub ahead of print] Review.

PMID:
31230355
12.

Tris(butadiene) Metal Complexes of the First-Row Transition Metals versus Coupling of Butadiene to Eight- and Twelve-Carbon Hydrocarbon Chains.

Fan Q, Li H, Fu J, Fan Z, Xu Y, Feng H, Xie Y, King RB, Schaefer HF 3rd.

J Phys Chem A. 2019 Jul 5;123(26):5542-5554. doi: 10.1021/acs.jpca.9b03063. Epub 2019 Jun 25.

PMID:
31181165
13.

Substituent effects on the aromaticity of benzene-An approach based on interaction coordinates.

Dey S, Manogaran D, Manogaran S, Schaefer HF 3rd.

J Chem Phys. 2019 Jun 7;150(21):214108. doi: 10.1063/1.5090588.

PMID:
31176350
14.

Rising methane: A new climate challenge.

Fletcher SEM, Schaefer H.

Science. 2019 Jun 7;364(6444):932-933. doi: 10.1126/science.aax1828. No abstract available.

PMID:
31171679
15.

Convergent energies and anharmonic vibrational spectra of Ca2H2 and Ca2H4 constitutional isomers.

Bowman MC, Douberly GE, Schaefer HF.

Phys Chem Chem Phys. 2019 Jun 7;21(21):10914-10922. doi: 10.1039/c9cp01643k. Epub 2019 May 14.

PMID:
31086933
16.

tert-Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies.

Franke PR, Moore KB, Schaefer HF, Douberly GE.

Phys Chem Chem Phys. 2019 May 15;21(19):9747-9758. doi: 10.1039/c9cp01476d.

PMID:
31038509
17.

Designing new Togni reagents by computation.

Jiang H, Sun TY, Chen Y, Zhang X, Wu YD, Xie Y, Schaefer HF.

Chem Commun (Camb). 2019 May 9;55(39):5667-5670. doi: 10.1039/c9cc01320b.

PMID:
31032500
18.

Assessment of Postdonation Outcomes in US Living Kidney Donors Using Publicly Available Data Sets.

Chen J, Bhattacharya S, Sirota M, Laiudompitak S, Schaefer H, Thomson E, Wiser J, Sarwal MM, Butte AJ.

JAMA Netw Open. 2019 Apr 5;2(4):e191851. doi: 10.1001/jamanetworkopen.2019.1851. Erratum in: JAMA Netw Open. 2019 Jul 3;2(7):e198822.

19.

An Ancient Peptide Family Buried within Vicilin Precursors.

Zhang J, Payne CD, Pouvreau B, Schaefer H, Fisher MF, Taylor NL, Berkowitz O, Whelan J, Rosengren KJ, Mylne JS.

ACS Chem Biol. 2019 May 17;14(5):979-993. doi: 10.1021/acschembio.9b00167. Epub 2019 Apr 25.

PMID:
30973714
20.

Cyclobutyne: Minimum or Transition State?

Sun Z, Schaefer HF 3rd.

J Org Chem. 2019 May 3;84(9):5548-5553. doi: 10.1021/acs.joc.9b00502. Epub 2019 Apr 22.

PMID:
30951307
21.

Ethyl + O2 in Helium Nanodroplets: Infrared Spectroscopy of the Ethylperoxy Radical.

Franke PR, Brice JT, Moradi CP, Schaefer HF 3rd, Douberly GE.

J Phys Chem A. 2019 Apr 25;123(16):3558-3568. doi: 10.1021/acs.jpca.9b01867. Epub 2019 Apr 16.

PMID:
30946595
22.

A comparison between hydrogen and halogen bonding: the hypohalous acid-water dimers, HOXH2O (X = F, Cl, Br).

Wolf ME, Zhang B, Turney JM, Schaefer HF.

Phys Chem Chem Phys. 2019 Mar 13;21(11):6160-6170. doi: 10.1039/c9cp00422j.

PMID:
30821790
23.

Therapeutic Mucosal Vaccination of Herpes Simplex Virus 2-Infected Guinea Pigs with Ribonucleotide Reductase 2 (RR2) Protein Boosts Antiviral Neutralizing Antibodies and Local Tissue-Resident CD4+ and CD8+ TRM Cells Associated with Protection against Recurrent Genital Herpes.

Srivastava R, Roy S, Coulon PG, Vahed H, Prakash S, Dhanushkodi N, Kim GJ, Fouladi MA, Campo J, Teng AA, Liang X, Schaefer H, BenMohamed L.

J Virol. 2019 Apr 17;93(9). pii: e02309-18. doi: 10.1128/JVI.02309-18. Print 2019 May 1.

24.

Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene.

Villegas-Escobar N, Poater A, Solà M, Schaefer HF, Toro-Labbé A.

Phys Chem Chem Phys. 2019 Feb 27;21(9):5039-5048. doi: 10.1039/c8cp07626j.

PMID:
30762038
25.

Redox chemistry of an anionic dithiolene radical.

Wang Y, Xie Y, Wei P, Schaefer HF, Robinson GH.

Dalton Trans. 2019 Mar 12;48(11):3543-3546. doi: 10.1039/c8dt04989k.

PMID:
30747182
26.

Optimized Interferon-gamma ELISpot Assay to Measure T Cell Responses in the Guinea Pig Model after Vaccination.

Schultheis K, Schaefer H, Pugh HM, Yung BS, Oh J, Nguyen J, Humeau L, Broderick KE, Smith TRF.

J Vis Exp. 2019 Jan 20;(143). doi: 10.3791/58595.

PMID:
30735179
27.

Parasites in space and time: a case study of haemosporidian spatiotemporal prevalence in urban birds.

Santiago-Alarcon D, MacGregor-Fors I, Falfán I, Lüdtke B, Segelbacher G, Schaefer HM, Renner S.

Int J Parasitol. 2019 Mar;49(3-4):235-246. doi: 10.1016/j.ijpara.2018.08.009. Epub 2019 Jan 20.

PMID:
30673588
28.

Hydrogen Abstraction Reaction H2Se + OH → H2O + SeH: Comparison with the Analogous Hydrogen Sulfide and Water Reactions.

Tang M, Chen X, Xie Y, Schaefer HF.

Inorg Chem. 2019 Feb 4;58(3):2069-2079. doi: 10.1021/acs.inorgchem.8b03140. Epub 2019 Jan 15.

PMID:
30645106
29.

π-Hydrogen Bonding Probes the Reactivity of Aromatic Compounds: Nitration of Substituted Benzenes.

Galabov B, Koleva G, Hadjieva B, Schaefer HF 3rd.

J Phys Chem A. 2019 Feb 7;123(5):1069-1076. doi: 10.1021/acs.jpca.8b12508. Epub 2019 Jan 24.

PMID:
30624929
30.

Stabilizing Borinium Cations [X-B-X]+ through Conjugation and Hyperconjugation Effects.

Zhang Y, Xie Y, Schaefer HF 3rd, Wu JI.

Inorg Chem. 2019 Jan 7;58(1):243-249. doi: 10.1021/acs.inorgchem.8b02316. Epub 2018 Dec 19.

PMID:
30565466
31.

Metal-Metal (MM) Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc.

Duncan Lyngdoh RH, Schaefer HF 3rd, King RB.

Chem Rev. 2018 Dec 26;118(24):11626-11706. doi: 10.1021/acs.chemrev.8b00297. Epub 2018 Dec 13.

PMID:
30543419
32.

Can working memory training work for ADHD? Development of central executive training and comparison with behavioral parent training.

Kofler MJ, Sarver DE, Austin KE, Schaefer HS, Holland E, Aduen PA, Wells EL, Soto EF, Irwin LN, Schatschneider C, Lonigan CJ.

J Consult Clin Psychol. 2018 Dec;86(12):964-979. doi: 10.1037/ccp0000308.

PMID:
30507223
33.

Reward regulation in plant-frugivore networks requires only weak cues.

Albrecht J, Hagge J, Schabo DG, Schaefer HM, Farwig N.

Nat Commun. 2018 Nov 16;9(1):4838. doi: 10.1038/s41467-018-07362-z.

34.

Mechanisms of the Ethynyl Radical Reaction with Molecular Oxygen.

Bowman MC, Burke AD, Turney JM, Schaefer HF 3rd.

J Phys Chem A. 2018 Dec 13;122(49):9498-9511. doi: 10.1021/acs.jpca.8b09862. Epub 2018 Nov 30.

PMID:
30421915
35.

The non-covalently bound SOH2O system, including an interpretation of the differences between SOH2O and O2H2O.

Misiewicz JP, Noonan JA, Turney JM, Schaefer HF.

Phys Chem Chem Phys. 2018 Nov 21;20(45):28840-28847. doi: 10.1039/c8cp05749d.

PMID:
30420992
36.

The reaction of alkyl hydropersulfides (RSSH, R = CH3 and tBu) with H2S in the gas phase and in aqueous solution.

Zhang L, Zhang X, Wu YD, Xie Y, Fukuto JM, Schaefer HF.

Phys Chem Chem Phys. 2019 Jan 2;21(2):537-545. doi: 10.1039/c8cp05503c.

PMID:
30307004
37.

Repeated domestication of melon (Cucumis melo) in Africa and Asia and a new close relative from India.

Endl J, Achigan-Dako EG, Pandey AK, Monforte AJ, Pico B, Schaefer H.

Am J Bot. 2018 Oct;105(10):1662-1671. doi: 10.1002/ajb2.1172. Epub 2018 Oct 9.

38.

Cerebral granulomatosis as a manifestation of Crohn's disease.

Whittaker K, Guggenberger K, Venhoff N, Doostkam S, Schaefer HE, Fritsch B.

BMC Neurol. 2018 Oct 3;18(1):161. doi: 10.1186/s12883-018-1163-8.

39.

Fundamental Vibrational Analyses of the HCN Monomer, Dimer and Associated Isotopologues.

Hoobler PR, Turney JM, Agarwal J, Schaefer HF 3rd.

Chemphyschem. 2018 Sep 30. doi: 10.1002/cphc.201800728. [Epub ahead of print]

PMID:
30270472
40.

Noncovalent Interactions between Molecular Hydrogen and the Alkali Fluorides: H-H···F-M (M = Li, Na, K, Rb, Cs). High Level Theoretical Predictions and SAPT Analysis.

Zhou D, Li G, Moore KB 3rd, Xie Y, Peterson KA, Schaefer HF 3rd.

J Chem Theory Comput. 2018 Oct 9;14(10):5118-5127. doi: 10.1021/acs.jctc.8b00461. Epub 2018 Sep 24.

PMID:
30199640
41.

Reinterpretation of the electronic absorption spectrum of the methylene amidogen radical (H2CN).

Abbott AS, Glick ZL, Schaefer HF 3rd.

J Chem Phys. 2018 Sep 7;149(9):094302. doi: 10.1063/1.5042763.

PMID:
30195299
42.

The bismuth tetramer Bi4: the ν3 key to experimental observation.

Lahm ME, Hoobler PR, Turney JM, Peterson KA, Schaefer HF.

Phys Chem Chem Phys. 2018 Aug 29;20(34):21881-21889. doi: 10.1039/c8cp03529f.

PMID:
30112536
43.

Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene.

Thomas PS, Carrington T Jr, Agarwal J, Schaefer HF 3rd.

J Chem Phys. 2018 Aug 14;149(6):064108. doi: 10.1063/1.5039147.

PMID:
30111157
44.

Dynamical and Biological Panspermia Constraints Within Multi-planet Exosystems.

Veras D, Armstrong DJ, Blake JA, Gutiérrez-Marcos JF, Jackson AP, Schäefer H.

Astrobiology. 2018 Sep;18(9):1106-1122. doi: 10.1089/ast.2017.1786. Epub 2018 Aug 10.

PMID:
30095987
45.

Evolutionary dynamics of host specialization in wood-decay fungi.

Krah FS, Bässler C, Heibl C, Soghigian J, Schaefer H, Hibbett DS.

BMC Evol Biol. 2018 Aug 3;18(1):119. doi: 10.1186/s12862-018-1229-7.

46.

Quantification of Aromaticity of Heterocyclic Systems Using Interaction Coordinates.

Dey S, Manogaran D, Manogaran S, Schaefer HF 3rd.

J Phys Chem A. 2018 Aug 30;122(34):6953-6960. doi: 10.1021/acs.jpca.8b05041. Epub 2018 Aug 20.

PMID:
30074790
47.

Prototypical Transition-Metal Carbenes, (CO)5Cr═CH2, (CO)4Fe═CH2, (CO)3Ni═CH2, (CO)5Mo═CH2, (CO)4Ru═CH2, (CO)3Pd═CH2, (CO)5W═CH2, (CO)4Os═CH2, and (CO)3Pt═CH2: Challenge to Experiment.

Weidman JD, Estep ML, Schaefer HF 3rd.

J Phys Chem A. 2018 Aug 16;122(32):6570-6577. doi: 10.1021/acs.jpca.8b05394. Epub 2018 Aug 6.

PMID:
30049215
48.

Metal-Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst.

Li L, Lei M, Liu L, Xie Y, Schaefer HF 3rd.

Inorg Chem. 2018 Aug 6;57(15):8778-8787. doi: 10.1021/acs.inorgchem.8b00563. Epub 2018 Jul 16.

PMID:
30010329
49.

Vibrational frequencies, structures, and energetics of the highly challenging alkali metal trifluorides MF3 (M = Li, Na, K, Rb, and Cs).

Sun Z, Schaefer HF.

Phys Chem Chem Phys. 2018 Jul 18;20(28):18986-18994. doi: 10.1039/c8cp03434f.

PMID:
29989114
50.

Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its Al, Ga, In, and Tl Congeners.

Li L, Lei M, Xie Y, Weinhold F, Schaefer HF 3rd.

Inorg Chem. 2018 Jul 2;57(13):7851-7859. doi: 10.1021/acs.inorgchem.8b00968. Epub 2018 Jun 18.

PMID:
29911861

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