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Items: 1 to 50 of 151

1.

Radical Rearrangement Chemistry in Ultraviolet Photodissociation of Iodotyrosine Systems: Insights from Metastable Dissociation, Infrared Ion Spectroscopy, and Reaction Pathway Calculations.

Ranka K, Zhao N, Yu L, Stanton JF, Polfer NC.

J Am Soc Mass Spectrom. 2018 May 29. doi: 10.1007/s13361-018-1959-1. [Epub ahead of print]

PMID:
29845561
2.

Vibrational satellites of C2S, C3S, and C4S: microwave spectral taxonomy as a stepping stone to the millimeter-wave band.

McGuire BA, Martin-Drumel MA, Lee KLK, Stanton JF, Gottlieb CA, McCarthy MC.

Phys Chem Chem Phys. 2018 May 23;20(20):13870-13889. doi: 10.1039/c8cp01102h.

PMID:
29740643
3.

Unimolecular Reaction of Methyl Isocyanide to Acetonitrile: A High-Level Theoretical Study.

Nguyen TL, Thorpe JH, Bross DH, Ruscic B, Stanton JF.

J Phys Chem Lett. 2018 May 17;9(10):2532-2538. doi: 10.1021/acs.jpclett.8b01259. Epub 2018 Apr 30.

PMID:
29697985
4.

Spectroscopy of Ethylenedione and Ethynediolide: A Reinvestigation.

Lunny KG, Benitez Y, Albeck Y, Strasser D, Stanton JF, Continetti RE.

Angew Chem Int Ed Engl. 2018 May 4;57(19):5394-5397. doi: 10.1002/anie.201801848. Epub 2018 Mar 25.

PMID:
29486066
5.

Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.

Morgan WJ, Matthews DA, Ringholm M, Agarwal J, Gong JZ, Ruud K, Allen WD, Stanton JF, Schaefer HF 3rd.

J Chem Theory Comput. 2018 Mar 13;14(3):1333-1350. doi: 10.1021/acs.jctc.7b01138. Epub 2018 Feb 23.

PMID:
29474074
6.

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods.

Cheng L, Wang F, Stanton JF, Gauss J.

J Chem Phys. 2018 Jan 28;148(4):044108. doi: 10.1063/1.5012041.

PMID:
29390840
7.

Direct measurements of DOCO isomers in the kinetics of OD + CO.

Bui TQ, Bjork BJ, Changala PB, Nguyen TL, Stanton JF, Okumura M, Ye J.

Sci Adv. 2018 Jan 12;4(1):eaao4777. doi: 10.1126/sciadv.aao4777. eCollection 2018 Jan.

8.

The Molecular Structure of gauche-1,3-Butadiene: Experimental Establishment of Non-planarity.

Baraban JH, Martin-Drumel MA, Changala PB, Eibenberger S, Nava M, Patterson D, Stanton JF, Ellison GB, McCarthy MC.

Angew Chem Int Ed Engl. 2018 Feb 12;57(7):1821-1825. doi: 10.1002/anie.201709966. Epub 2018 Jan 18.

PMID:
29239124
9.
10.

Theoretical investigation of the infrared spectrum of small polyynes.

Doney KD, Zhao D, Stanton JF, Linnartz H.

Phys Chem Chem Phys. 2018 Feb 21;20(8):5501-5508. doi: 10.1039/c7cp06131e.

PMID:
29116269
11.

High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K.

Nguyen TL, Stanton JF.

J Chem Phys. 2017 Oct 21;147(15):152704. doi: 10.1063/1.4986151.

PMID:
29055339
12.

Detection and structural characterization of nitrosamide H2NNO: A central intermediate in deNOx processes.

McCarthy MC, Lee KLK, Stanton JF.

J Chem Phys. 2017 Oct 7;147(13):134301. doi: 10.1063/1.4992097.

PMID:
28987087
13.

Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide.

Changala PB, Nguyen TL, Baraban JH, Ellison GB, Stanton JF, Bross DH, Ruscic B.

J Phys Chem A. 2017 Nov 22;121(46):8799-8806. doi: 10.1021/acs.jpca.7b06221. Epub 2017 Sep 25.

PMID:
28877582
14.

Oxygen-18 Isotopic Studies of HOOO and DOOO.

Barreau L, Martinez O Jr, Crabtree KN, Womack CC, Stanton JF, McCarthy MC.

J Phys Chem A. 2017 Aug 24;121(33):6296-6303. doi: 10.1021/acs.jpca.7b05380. Epub 2017 Aug 11.

PMID:
28753021
15.

Quantifying Hydrogen-Bond Populations in Dimethyl Sulfoxide/Water Mixtures.

Oh KI, Rajesh K, Stanton JF, Baiz CR.

Angew Chem Int Ed Engl. 2017 Sep 11;56(38):11375-11379. doi: 10.1002/anie.201704162. Epub 2017 Jun 5.

PMID:
28521075
16.

Thermal Decomposition of Potential Ester Biofuels. Part I: Methyl Acetate and Methyl Butanoate.

Porterfield JP, Bross DH, Ruscic B, Thorpe JH, Nguyen TL, Baraban JH, Stanton JF, Daily JW, Ellison GB.

J Phys Chem A. 2017 Jun 22;121(24):4658-4677. doi: 10.1021/acs.jpca.7b02639. Epub 2017 Jun 9.

PMID:
28517940
17.

The gas-phase structure of the asymmetric, trans-dinitrogen tetroxide (N2O4), formed by dimerization of nitrogen dioxide (NO2), from rotational spectroscopy and ab initio quantum chemistry.

Seifert NA, Zaleski DP, Fehnel R, Goswami M, Pate BH, Lehmann KK, Leung HO, Marshall MD, Stanton JF.

J Chem Phys. 2017 Apr 7;146(13):134305. doi: 10.1063/1.4979182.

PMID:
28390374
18.

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules.

Cheng L, Gauss J, Ruscic B, Armentrout PB, Stanton JF.

J Chem Theory Comput. 2017 Mar 14;13(3):1044-1056. doi: 10.1021/acs.jctc.6b00970. Epub 2017 Feb 8.

PMID:
28080054
19.

Gas-Phase Formation of the Disilavinylidene (H2 SiSi) Transient.

Yang T, Dangi BB, Kaiser RI, Chao KH, Sun BJ, Chang AH, Nguyen TL, Stanton JF.

Angew Chem Int Ed Engl. 2017 Jan 24;56(5):1264-1268. doi: 10.1002/anie.201611107. Epub 2017 Jan 2.

PMID:
28042695
20.

A new approach to approximate equation-of-motion coupled cluster with triple excitations.

Matthews DA, Stanton JF.

J Chem Phys. 2016 Sep 28;145(12):124102.

PMID:
27782677
21.

Communication: Thermal unimolecular decomposition of syn-CH3CHOO: A kinetic study.

Nguyen TL, McCaslin L, McCarthy MC, Stanton JF.

J Chem Phys. 2016 Oct 7;145(13):131102.

PMID:
27782412
22.

Cation States of Ethane: HEAT Calculations and Vibronic Simulations of the Photoelectron Spectrum of Ethane.

Lee KL, Rabidoux SM, Stanton JF.

J Phys Chem A. 2016 Sep 29;120(38):7548-53. doi: 10.1021/acs.jpca.6b07516. Epub 2016 Sep 16.

PMID:
27636321
23.

Structural and Thermodynamic Analysis of a Three-Component Assembly Forming ortho-Iminophenylboronate Esters.

Chapin BM, Metola P, Lynch VM, Stanton JF, James TD, Anslyn EV.

J Org Chem. 2016 Sep 16;81(18):8319-30. doi: 10.1021/acs.joc.6b01495. Epub 2016 Sep 2.

PMID:
27588921
24.

Spontaneous and Selective Formation of HSNO, a Crucial Intermediate Linking H2S and Nitroso Chemistries.

Nava M, Martin-Drumel MA, Lopez CA, Crabtree KN, Womack CC, Nguyen TL, Thorwirth S, Cummins CC, Stanton JF, McCarthy MC.

J Am Chem Soc. 2016 Sep 14;138(36):11441-4. doi: 10.1021/jacs.6b05886. Epub 2016 Aug 31.

25.

Semiclassical Transition-State Theory Based on Fourth-Order Vibrational Perturbation Theory: The Symmetrical Eckart Barrier.

Stanton JF.

J Phys Chem Lett. 2016 Jul 21;7(14):2708-13. doi: 10.1021/acs.jpclett.6b01239. Epub 2016 Jul 5.

PMID:
27358083
26.

The ionization energy of C2.

Krechkivska O, Bacskay GB, Welsh BA, Nauta K, Kable SH, Stanton JF, Schmidt TW.

J Chem Phys. 2016 Apr 14;144(14):144305. doi: 10.1063/1.4944932.

PMID:
27083719
27.

Isotopic studies of trans- and cis-HOCO using rotational spectroscopy: Formation, chemical bonding, and molecular structures.

McCarthy MC, Martinez O Jr, McGuire BA, Crabtree KN, Martin-Drumel MA, Stanton JF.

J Chem Phys. 2016 Mar 28;144(12):124304. doi: 10.1063/1.4944070.

PMID:
27036445
28.

Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height.

Baraban JH, Matthews DA, Stanton JF.

J Chem Phys. 2016 Mar 21;144(11):111102. doi: 10.1063/1.4943865.

PMID:
27004854
29.

Pyrolysis of the Simplest Carbohydrate, Glycolaldehyde (CHO-CH2OH), and Glyoxal in a Heated Microreactor.

Porterfield JP, Baraban JH, Troy TP, Ahmed M, McCarthy MC, Morgan KM, Daily JW, Nguyen TL, Stanton JF, Ellison GB.

J Phys Chem A. 2016 Apr 14;120(14):2161-72. doi: 10.1021/acs.jpca.6b00652. Epub 2016 Mar 31.

PMID:
26979134
30.

A simple quasi-diabatization scheme suitable for spectroscopic problems based on one-electron properties of interacting states.

Cave RJ, Stanton JF.

J Chem Phys. 2016 Feb 7;144(5):054110. doi: 10.1063/1.4940426.

PMID:
26851911
31.

A Highly-Efficient Implementation of the Doktorov Recurrence Equations for Franck-Condon Calculations.

Rabidoux SM, Eijkhout V, Stanton JF.

J Chem Theory Comput. 2016 Feb 9;12(2):728-39. doi: 10.1021/acs.jctc.5b00560. Epub 2016 Jan 22.

PMID:
26735138
32.

Discovery of SiCSi in IRC +10216: A missing link between gas and dust carriers of Si-C bonds.

Cernicharo J, McCarthy MC, Gottlieb CA, Agúndez M, Velilla Prieto L, Baraban JH, Changala PB, Guélin M, Kahane C, Martin-Drumel MA, Patel NA, Reilly NJ, Stanton JF, Quintana-Lacaci G, Thorwirth S, Young KH.

Astrophys J Lett. 2015 Jun 10;806(1). pii: L3.

33.

Matrix-Isolated Infrared Absorption Spectrum of CH2IOO Radical.

Zhang X, Sander SP, Cheng L, Thimmakondu VS, Stanton JF.

J Phys Chem A. 2016 Jan 21;120(2):260-5. doi: 10.1021/acs.jpca.5b12143. Epub 2016 Jan 7.

PMID:
26695757
34.

Spectroscopic characterization of isomerization transition states.

Baraban JH, Changala PB, Mellau GCh, Stanton JF, Merer AJ, Field RW.

Science. 2015 Dec 11;350(6266):1338-42. doi: 10.1126/science.aac9668.

35.

Accelerating the convergence of higher-order coupled cluster methods.

Matthews DA, Stanton JF.

J Chem Phys. 2015 Nov 28;143(20):204103. doi: 10.1063/1.4936241.

PMID:
26627946
36.

Isomerization and Fragmentation of Cyclohexanone in a Heated Micro-Reactor.

Porterfield JP, Nguyen TL, Baraban JH, Buckingham GT, Troy TP, Kostko O, Ahmed M, Stanton JF, Daily JW, Ellison GB.

J Phys Chem A. 2015 Dec 24;119(51):12635-47. doi: 10.1021/acs.jpca.5b10984. Epub 2015 Dec 16.

PMID:
26617252
37.

Photoelectron wave function in photoionization: plane wave or Coulomb wave?

Gozem S, Gunina AO, Ichino T, Osborn DL, Stanton JF, Krylov AI.

J Phys Chem Lett. 2015 Nov 19;6(22):4532-40. doi: 10.1021/acs.jpclett.5b01891. Epub 2015 Nov 4.

PMID:
26509428
38.

On the HCN - HNC Energy Difference.

Nguyen TL, Baraban JH, Ruscic B, Stanton JF.

J Phys Chem A. 2015 Nov 5;119(44):10929-34. doi: 10.1021/acs.jpca.5b08406. Epub 2015 Oct 23.

PMID:
26447346
39.

Photoelectron Spectroscopy of the Methide Anion: Electron Affinities of (•)CH3 and (•)CD3 and Inversion Splittings of CH3(-) and CD3(-).

Oliveira AM, Lu YJ, Lehman JH, Changala PB, Baraban JH, Stanton JF, Lineberger WC.

J Am Chem Soc. 2015 Oct 14;137(40):12939-45. doi: 10.1021/jacs.5b07013. Epub 2015 Oct 1.

PMID:
26389796
40.

Precise equilibrium structure determination of hydrazoic acid (HN3) by millimeter-wave spectroscopy.

Amberger BK, Esselman BJ, Stanton JF, Woods RC, McMahon RJ.

J Chem Phys. 2015 Sep 14;143(10):104310. doi: 10.1063/1.4929792.

PMID:
26374038
41.

Chirped-Pulse Fourier Transform Microwave Spectroscopy Coupled with a Flash Pyrolysis Microreactor: Structural Determination of the Reactive Intermediate Cyclopentadienone.

Kidwell NM, Vaquero-Vara V, Ormond TK, Buckingham GT, Zhang D, Mehta-Hurt DN, McCaslin L, Nimlos MR, Daily JW, Dian BC, Stanton JF, Ellison GB, Zwier TS.

J Phys Chem Lett. 2014 Jul 3;5(13):2201-7. doi: 10.1021/jz5010895. Epub 2014 Jun 12.

PMID:
26279534
42.

Discovery of a Missing Link: Detection and Structure of the Elusive Disilicon Carbide Cluster.

McCarthy MC, Baraban JH, Changala PB, Stanton JF, Martin-Drumel MA, Thorwirth S, Gottlieb CA, Reilly NJ.

J Phys Chem Lett. 2015 Jun 4;6(11):2107-11. doi: 10.1021/acs.jpclett.5b00770. Epub 2015 May 22.

PMID:
26266510
43.

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions.

Thompson MC, Baraban JH, Matthews DA, Stanton JF, Weber JM.

J Chem Phys. 2015 Jun 21;142(23):234304. doi: 10.1063/1.4922609.

PMID:
26093556
44.

Communication: The ground electronic state of Si2C: Rovibrational level structure, quantum monodromy, and astrophysical implications.

Reilly NJ, Changala PB, Baraban JH, Kokkin DL, Stanton JF, McCarthy MC.

J Chem Phys. 2015 Jun 21;142(23):231101. doi: 10.1063/1.4922651.

PMID:
26093543
45.

Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects.

Cheng L, Gauss J, Stanton JF.

J Chem Phys. 2015 Jun 14;142(22):224309. doi: 10.1063/1.4922112.

PMID:
26071712
46.

Inner-shell photoionization and core-hole decay of Xe and XeF2.

Southworth SH, Wehlitz R, Picón A, Lehmann CS, Cheng L, Stanton JF.

J Chem Phys. 2015 Jun 14;142(22):224302. doi: 10.1063/1.4922208.

PMID:
26071705
47.

Jet cooled cavity ringdown spectroscopy of the Ã(2)E(″)←X˜(2)A2 (') transition of the NO3 radical.

Codd T, Chen MW, Roudjane M, Stanton JF, Miller TA.

J Chem Phys. 2015 May 14;142(18):184305. doi: 10.1063/1.4919690.

PMID:
25978889
48.

Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis.

Nguyen TL, Lee H, Matthews DA, McCarthy MC, Stanton JF.

J Phys Chem A. 2015 Jun 4;119(22):5524-33. doi: 10.1021/acs.jpca.5b02088. Epub 2015 May 21.

PMID:
25945650
49.

Reactive intermediates in (4)He nanodroplets: infrared laser Stark spectroscopy of dihydroxycarbene.

Broderick BM, McCaslin L, Moradi CP, Stanton JF, Douberly GE.

J Chem Phys. 2015 Apr 14;142(14):144309. doi: 10.1063/1.4917421.

PMID:
25877580
50.

A Steady-State Approximation to the Two-Dimensional Master Equation for Chemical Kinetics Calculations.

Nguyen TL, Stanton JF.

J Phys Chem A. 2015 Jul 16;119(28):7627-36. doi: 10.1021/acs.jpca.5b00997. Epub 2015 Apr 9.

PMID:
25815602

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