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Items: 1 to 50 of 164

1.

High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency.

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

J Chem Phys. 2019 Jun 14;150(22):224102. doi: 10.1063/1.5095937.

PMID:
31202223
2.

First-Principles Calculation of Jahn-Teller Rotational Distortion Parameters.

Sharma K, Garner S, Miller TA, Stanton JF.

J Phys Chem A. 2019 Jun 13;123(23):4990-5004. doi: 10.1021/acs.jpca.9b03360. Epub 2019 Jun 4.

PMID:
31117600
3.

Structural Characterization of Phenoxy Radical with Mass-Correlated Broadband Microwave Spectroscopy.

Hernandez-Castillo AO, Abeysekera C, Stanton JF, Zwier TS.

J Phys Chem Lett. 2019 Jun 6;10(11):2919-2923. doi: 10.1021/acs.jpclett.9b00837. Epub 2019 May 17.

PMID:
31084013
4.

Nonadiabatic Investigation of the Electronic Spectroscopy of trans-1,3-Butadiene.

Rabidoux SM, Cave RJ, Stanton JF.

J Phys Chem A. 2019 Apr 18;123(15):3255-3271. doi: 10.1021/acs.jpca.9b01021. Epub 2019 Apr 3.

PMID:
30897900
5.

A master equation simulation for the OH + CH3OH reaction.

Nguyen TL, Ruscic B, Stanton JF.

J Chem Phys. 2019 Feb 28;150(8):084105. doi: 10.1063/1.5081827.

PMID:
30823757
6.

Directed Gas-Phase Formation of the Germaniumsilylene Butterfly Molecule (Ge(μ-H2)Si).

Thomas AM, Dangi BB, Yang T, Tarczay G, Kaiser RI, Sun BJ, Chen SY, Chang AHH, Nguyen TL, Stanton JF, Mebel AM.

J Phys Chem Lett. 2019 Mar 21;10(6):1264-1271. doi: 10.1021/acs.jpclett.9b00284. Epub 2019 Mar 5.

PMID:
30817157
7.

The Hunt for Elusive Molecules: Insights from Joint Theoretical and Experimental Investigations.

Martin-Drumel MA, Baraban JH, Changala PB, Stanton JF, McCarthy MC.

Chemistry. 2019 May 28;25(30):7243-7258. doi: 10.1002/chem.201805986. Epub 2019 Mar 20. Review.

PMID:
30673130
8.

Accuracy of Coupled Cluster Excited State Potential Energy Surfaces.

Tajti A, Stanton JF, Matthews DA, Szalay PG.

J Chem Theory Comput. 2018 Nov 13;14(11):5859-5869. doi: 10.1021/acs.jctc.8b00681. Epub 2018 Oct 23.

PMID:
30299948
9.
10.

Electron-Withdrawing Effects in the Photodissociation of CH2ICl To Form CH2Cl Radical, Simultaneously Viewed Through the Carbon K and Chlorine L2,3 X-ray Edges.

Yang Z, Schnorr K, Bhattacherjee A, Lefebvre PL, Epshtein M, Xue T, Stanton JF, Leone SR.

J Am Chem Soc. 2018 Oct 17;140(41):13360-13366. doi: 10.1021/jacs.8b08303. Epub 2018 Oct 8.

PMID:
30247894
11.

Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results.

Gong JZ, Matthews DA, Changala PB, Stanton JF.

J Chem Phys. 2018 Sep 21;149(11):114102. doi: 10.1063/1.5040360.

PMID:
30243279
12.

Three-Dimensional Master Equation (3DME) Approach.

Nguyen TL, Stanton JF.

J Phys Chem A. 2018 Sep 27;122(38):7757-7767. doi: 10.1021/acs.jpca.8b06593. Epub 2018 Sep 13.

PMID:
30179015
13.

Broadband Microwave Spectroscopy of 2-Furanyloxy Radical: Primary Pyrolysis Product of the Second-Generation Biofuel 2-Methoxyfuran.

Abeysekera C, Hernandez-Castillo AO, Stanton JF, Zwier TS.

J Phys Chem A. 2018 Aug 30;122(34):6879-6885. doi: 10.1021/acs.jpca.8b05102. Epub 2018 Aug 19.

PMID:
30063137
14.

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 Sep;29(9):1791-1801. doi: 10.1007/s13361-018-1959-1. Epub 2018 May 29.

PMID:
29845561
15.

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
16.

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
17.

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
18.

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
19.

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
20.

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.

21.

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
22.
23.

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
24.

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
25.

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
26.

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
27.

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
28.

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
29.

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
30.

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
31.

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
32.

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
33.

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
34.

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
35.

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
36.

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
37.

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.

38.

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
39.

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
40.

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
41.

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
42.

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
43.

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
44.

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
45.

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.

46.

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
47.

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.

48.

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
49.

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
50.

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

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