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Items: 1 to 50 of 365

1.

Disentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds.

Duong CH, Yang N, Johnson MA, DiRisio RJ, McCoy AB, Yu Q, Bowman JM.

J Phys Chem A. 2019 Aug 20. doi: 10.1021/acs.jpca.9b05576. [Epub ahead of print]

PMID:
31430153
2.

A Machine Learning Approach for Prediction of Rate Constants.

Houston PL, Nandi A, Bowman JM.

J Phys Chem Lett. 2019 Aug 18. doi: 10.1021/acs.jpclett.9b01810. [Epub ahead of print]

PMID:
31423788
3.

High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton.

Yu Q, Carpenter WB, Lewis NHC, Tokmakoff A, Bowman JM.

J Phys Chem B. 2019 Aug 22;123(33):7214-7224. doi: 10.1021/acs.jpcb.9b05723. Epub 2019 Aug 13.

PMID:
31361141
4.

Observation of the Low-Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces.

Schwan R, Qu C, Mani D, Pal N, van der Meer L, Redlich B, Leforestier C, Bowman JM, Schwaab G, Havenith M.

Angew Chem Int Ed Engl. 2019 Jul 27. doi: 10.1002/anie.201906048. [Epub ahead of print] Review.

PMID:
31350942
5.
6.

Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH4 Using as Few as 100 Configurations.

Nandi A, Qu C, Bowman JM.

J Chem Theory Comput. 2019 May 14;15(5):2826-2835. doi: 10.1021/acs.jctc.9b00043. Epub 2019 Apr 1.

PMID:
30896950
7.

Classical, Thermostated Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H7O3+ and H9O4+ (Eigen) and Comparison with Experiment.

Yu Q, Bowman JM.

J Phys Chem A. 2019 Feb 21;123(7):1399-1409. doi: 10.1021/acs.jpca.8b11603. Epub 2019 Feb 12.

PMID:
30657683
8.

Assessing the Importance of the H2-H2O-H2O Three-Body Interaction on the Vibrational Frequency Shift of H2 in the sII Clathrate Hydrate and Comparison with Experiment.

Qu C, Bowman JM.

J Phys Chem A. 2019 Jan 10;123(1):329-335. doi: 10.1021/acs.jpca.8b11675. Epub 2018 Dec 26.

PMID:
30525619
9.

Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface.

Yang B, Zhang P, Qu C, Stancil PC, Bowman JM, Balakrishnan N, Forrey RC.

Phys Chem Chem Phys. 2018 Nov 21;20(45):28425-28434. doi: 10.1039/c8cp05819a.

PMID:
30406236
10.

Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?

Qu C, Bowman JM.

Phys Chem Chem Phys. 2019 Feb 13;21(7):3397-3413. doi: 10.1039/c8cp04990d.

PMID:
30398247
11.

Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H9O4+ Cation with Two-Color, IR-IR Double-Resonance Photoexcitation: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core.

Duong CH, Yang N, Kelleher PJ, Johnson MA, DiRisio RJ, McCoy AB, Yu Q, Bowman JM, Henderson BV, Jordan KD.

J Phys Chem A. 2018 Dec 6;122(48):9275-9284. doi: 10.1021/acs.jpca.8b08507. Epub 2018 Oct 29.

PMID:
30351101
12.

Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated Methanol.

Nandi A, Qu C, Bowman JM.

J Comput Chem. 2019 Jan 15;40(2):328-332. doi: 10.1002/jcc.25601. Epub 2018 Oct 3.

PMID:
30284291
13.

Teaching vibrational spectra to assign themselves.

Houston PL, Van Hoozen BL, Qu C, Yu Q, Bowman JM.

Faraday Discuss. 2018 Dec 13;212(0):65-82. doi: 10.1039/c8fd00075a.

PMID:
30259026
14.

Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces.

Qu C, Bowman JM.

Faraday Discuss. 2018 Dec 13;212(0):33-49. doi: 10.1039/c8fd00077h.

PMID:
30246203
15.

Benchmark Electronic Structure Calculations for H3O+(H2O) n, n = 0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction.

Heindel JP, Yu Q, Bowman JM, Xantheas SS.

J Chem Theory Comput. 2018 Sep 11;14(9):4553-4566. doi: 10.1021/acs.jctc.8b00598. Epub 2018 Aug 28.

PMID:
30103598
17.

Predissociation dynamics of the HCl-(H2O)3 tetramer: An experimental and theoretical investigation.

Zuraski K, Wang QK, Kwasniewski D, Bowman JM, Reisler H.

J Chem Phys. 2018 May 28;148(20):204303. doi: 10.1063/1.5026585.

PMID:
29865837
18.

Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces.

Qu C, Yu Q, Van Hoozen BL Jr, Bowman JM, Vargas-Hernández RA.

J Chem Theory Comput. 2018 Jul 10;14(7):3381-3396. doi: 10.1021/acs.jctc.8b00298. Epub 2018 Jun 13.

PMID:
29847723
19.

IR Spectra of (HCOOH)2 and (DCOOH)2: Experiment, VSCF/VCI, and Ab Initio Molecular Dynamics Calculations Using Full-Dimensional Potential and Dipole Moment Surfaces.

Qu C, Bowman JM.

J Phys Chem Lett. 2018 May 17;9(10):2604-2610. doi: 10.1021/acs.jpclett.8b00447. Epub 2018 May 4.

PMID:
29709189
20.

Permutationally Invariant Potential Energy Surfaces.

Qu C, Yu Q, Bowman JM.

Annu Rev Phys Chem. 2018 Apr 20;69:151-175. doi: 10.1146/annurev-physchem-050317-021139. Epub 2018 Jan 31.

PMID:
29401038
21.

Keiji Morokuma.

Bowman JM, Musaev J, Nakatsuji H.

J Phys Chem A. 2018 Feb 1;122(4):880-881. doi: 10.1021/acs.jpca.8b00070. No abstract available.

PMID:
29385809
22.

Full-Dimensional Quantum Dynamics of SiO in Collision with H2.

Yang B, Zhang P, Qu C, Wang XH, Stancil PC, Bowman JM, Balakrishnan N, McLaughlin BM, Forrey RC.

J Phys Chem A. 2018 Feb 15;122(6):1511-1520. doi: 10.1021/acs.jpca.7b09762. Epub 2018 Feb 6.

PMID:
29365271
23.

Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters.

Esser TK, Knorke H, Asmis KR, Schöllkopf W, Yu Q, Qu C, Bowman JM, Kaledin M.

J Phys Chem Lett. 2018 Feb 15;9(4):798-803. doi: 10.1021/acs.jpclett.7b03395. Epub 2018 Feb 5.

PMID:
29360366
24.
25.

Theories and simulations of roaming.

Bowman JM, Houston PL.

Chem Soc Rev. 2017 Dec 11;46(24):7615-7624. doi: 10.1039/c7cs00578d. Review.

PMID:
28979955
26.

High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H+(H2O)4 Find a Single Match to Experiment.

Yu Q, Bowman JM.

J Am Chem Soc. 2017 Aug 16;139(32):10984-10987. doi: 10.1021/jacs.7b05459. Epub 2017 Aug 3.

PMID:
28756669
27.

Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory.

Duong CH, Gorlova O, Yang N, Kelleher PJ, Johnson MA, McCoy AB, Yu Q, Bowman JM.

J Phys Chem Lett. 2017 Aug 17;8(16):3782-3789. doi: 10.1021/acs.jpclett.7b01599. Epub 2017 Aug 2.

PMID:
28737922
28.

Photodissociation of CH3CHO at 248 nm: identification of the channels of roaming, triple fragmentation and the transition state.

Han YC, Tsai PY, Bowman JM, Lin KC.

Phys Chem Chem Phys. 2017 Jul 19;19(28):18628-18634. doi: 10.1039/c7cp02952g.

PMID:
28692092
29.

Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments.

Houston PL, Wang X, Ghosh A, Bowman JM, Quinn MS, Kable SH.

J Chem Phys. 2017 Jul 7;147(1):013936. doi: 10.1063/1.4982823.

PMID:
28688379
30.
31.

A new (multi-reference configuration interaction) potential energy surface for H2CO and preliminary studies of roaming.

Wang X, Houston PL, Bowman JM.

Philos Trans A Math Phys Eng Sci. 2017 Apr 28;375(2092). pii: 20160194. doi: 10.1098/rsta.2016.0194.

32.

The Rovibrational Spectra of trans- and cis-HOCO, Calculated by MULTIMODE with ab Initio Potential Energy and Dipole Moment Surfaces.

Carter S, Wang Y, Bowman JM.

J Phys Chem A. 2017 Mar 2;121(8):1616-1626. doi: 10.1021/acs.jpca.6b13013. Epub 2017 Feb 17.

PMID:
28157298
33.

Full-dimensional quantum dynamics of rovibrationally inelastic scattering between CN and H2.

Yang B, Wang XH, Stancil PC, Bowman JM, Balakrishnan N, Forrey RC.

J Chem Phys. 2016 Dec 14;145(22):224307.

PMID:
27984886
34.
36.

Perceived Cross-Orientation Infidelity: Heterosexual Perceptions of Same-Sex Cheating in Exclusive Relationships.

Compton BL, Bowman JM.

J Homosex. 2017;64(11):1469-1483. doi: 10.1080/00918369.2016.1244447. Epub 2016 Oct 5.

PMID:
27705541
37.

Ab Initio Potential for H3O+ → H+ + H2O: A Step to a Many-Body Representation of the Hydrated Proton?

Yu Q, Bowman JM.

J Chem Theory Comput. 2016 Nov 8;12(11):5284-5292. Epub 2016 Oct 10.

PMID:
27673756
38.

Velocity map imaging of OH radical products from IR activated (CH3)2COO Criegee intermediates.

Li H, Kidwell NM, Wang X, Bowman JM, Lester MI.

J Chem Phys. 2016 Sep 14;145(10):104307. doi: 10.1063/1.4962361.

PMID:
27634260
39.

Calculations of the IR spectra of bend fundamentals of (H2O)n=3,4,5 using the WHBB_2 potential and dipole moment surfaces.

Wang Y, Bowman JM.

Phys Chem Chem Phys. 2016 Sep 14;18(34):24057-62. doi: 10.1039/c6cp04329a. Epub 2016 Aug 15.

PMID:
27523256
40.

Two Pathways for Dissociation of Highly Energized syn-CH3CHOO to OH Plus Vinoxy.

Wang X, Bowman JM.

J Phys Chem Lett. 2016 Sep 1;7(17):3359-64. doi: 10.1021/acs.jpclett.6b01392. Epub 2016 Aug 15.

PMID:
27513186
41.

Full-dimensional quantum dynamics of CO in collision with H2.

Yang B, Balakrishnan N, Zhang P, Wang X, Bowman JM, Forrey RC, Stancil PC.

J Chem Phys. 2016 Jul 21;145(3):034308. doi: 10.1063/1.4958951.

PMID:
27448888
42.

Tribute to Piergiorgio Casavecchia and Antonio Laganà.

Balucani N, Bowman JM, Connor JN, Lee YT.

J Phys Chem A. 2016 Jul 14;120(27):4565-7. doi: 10.1021/acs.jpca.6b05527. No abstract available.

PMID:
27412326
43.

Differences in the Vibrational Dynamics of H(2)O and D(2)O: Observation of Symmetric and Antisymmetric Stretching Vibrations in Heavy Water.

De Marco L, Carpenter W, Liu H, Biswas R, Bowman JM, Tokmakoff A.

J Phys Chem Lett. 2016 May 19;7(10):1769-74. doi: 10.1021/acs.jpclett.6b00668. Epub 2016 Apr 27.

PMID:
27115316
44.

Unimolecular dissociation dynamics of vibrationally activated CH3CHOO Criegee intermediates to OH radical products.

Kidwell NM, Li H, Wang X, Bowman JM, Lester MI.

Nat Chem. 2016 May;8(5):509-14. doi: 10.1038/nchem.2488. Epub 2016 Apr 4.

PMID:
27102686
45.

Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions.

Wang Y, Bowman JM, Kamarchik E.

J Chem Phys. 2016 Mar 21;144(11):114311. doi: 10.1063/1.4943580.

PMID:
27004880
46.

Ultraviolet Photodissociation Dynamics of the 1-Propenyl Radical.

Lucas M, Song Y, Zhang J, Brazier C, Houston PL, Bowman JM.

J Phys Chem A. 2016 Jul 14;120(27):5248-56. doi: 10.1021/acs.jpca.6b01056. Epub 2016 Mar 23.

PMID:
26963771
47.

Quantum Local Monomer IR Spectrum of Liquid D2O at 300 K from 0 to 4000 cm(-1) Is in Near-Quantitative Agreement with Experiment.

Liu H, Wang Y, Bowman JM.

J Phys Chem B. 2016 Mar 17;120(10):2824-8. doi: 10.1021/acs.jpcb.6b01722. Epub 2016 Mar 2.

PMID:
26906967
48.

Roaming Under the Microscope: Trajectory Study of Formaldehyde Dissociation.

Houston PL, Conte R, Bowman JM.

J Phys Chem A. 2016 Jul 14;120(27):5103-14. doi: 10.1021/acs.jpca.6b00488. Epub 2016 Feb 29.

PMID:
26885745
49.

Revisiting Adiabatic Switching for Initial Conditions in Quasi-Classical Trajectory Calculations: Application to CH4.

Qu C, Bowman JM.

J Phys Chem A. 2016 Jul 14;120(27):4988-93. doi: 10.1021/acs.jpca.5b12701. Epub 2016 Feb 23.

PMID:
26881845
50.

Energetics and Predissociation Dynamics of Small Water, HCl, and Mixed HCl-Water Clusters.

Samanta AK, Wang Y, Mancini JS, Bowman JM, Reisler H.

Chem Rev. 2016 May 11;116(9):4913-36. doi: 10.1021/acs.chemrev.5b00506. Epub 2016 Feb 3.

PMID:
26840554

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