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1

Modulating Electronic Structures of Inorganic Nanomaterials for Efficient Electrocatalytic Water Splitting

Du, Xinchuan, Huang, Jianwen, Zhang, Junjun, Yan, Yichao, Wu, Chunyang, Hu, Yin, Yan, Chaoyi, Lei, Tianyu, Chen, Wei, Fan, Cong, Xiong, Jie

Journal:

Angewandte Chemie International Edition

Year:

2018

Language:

english

File:

PDF, 2.36 MB

english, 2018

2

Ab Initio Diffusion Monte Carlo Calculations of the Quantum Behavior of CH 5+ in Full Dimensionality

McCoy, Anne B., Braams, Bastiaan J., Brown, Alex, Huang, Xinchuan, Jin, Zhong, Bowman, Joel M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 129 KB

english, 2004

3

Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy

Bytautas, Laimutis, Bowman, Joel M., Huang, Xinchuan, Varandas, António J. C.

Journal:

Advances in Physical Chemistry

Year:

2012

Language:

english

File:

PDF, 72 KB

english, 2012

4

Accurate ab initio quartic force fields of cyclic and bent HC2N isomers

Inostroza, Natalia, Huang, Xinchuan, Lee, Timothy J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 599 KB

english, 2011

5

Full Dimensional Quantum Calculations of Vibrational Energies of H5O+2.

Xinchuan Huang, Hyung Min Cho, Stuart Carter, Lars Ojamae, Joel M. Bowman, Sherwin J. Singer

Journal:

Year:

2003

File:

PDF, 51 KB

2003

6

Comparison of classical, new corrected-classical, and semiclassical IR spectra of non-rotating H2O with quantum calculations

Alexey L Kaledin, Xinchuan Huang, Joel M Bowman

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 200 KB

english, 2004

7

Tests of MULTIMODE calculations of rovibrational energies of CH4

Jiayan Wu, Xinchuan Huang, Stuart Carter, Joel M. Bowman

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 117 KB

english, 2006

8

Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2

Xinchuan Huang, Scott Habershon, Joel M. Bowman

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 217 KB

english, 2008

9

Full dimensional calculations of vibrational energies of H3O+ and D3O+

Joel M Bowman, Xinchuan Huang, Stuart Carter

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2002

Language:

english

File:

PDF, 193 KB

english, 2002

10

MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules

Bowman, Joel M., Carter, Stuart, Huang, Xinchuan

Journal:

International Reviews in Physical Chemistry

Year:

2003

Language:

english

File:

PDF, 237 KB

english, 2003

11

Extended line positions, intensities, empirical lower state energies and quantum assignments of NH3 from 6300 to 7000 cm−1

Keeyoon Sung, Linda R. Brown, Xinchuan Huang, David W. Schwenke, Timothy J. Lee, Stephen L. Coy, Kevin K. Lehmann

Journal:

Journal of Quantitative Spectroscopy and Radiative Transfer

Year:

2012

Language:

english

File:

PDF, 1.14 MB

english, 2012

12

An isotopic-independent highly accurate potential energy surface for CO2 isotopologues and an initial 12C16O2 infrared line list

Huang, Xinchuan, Schwenke, David W., Tashkun, Sergey A., Lee, Timothy J.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.64 MB

english, 2012

13

Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections

Huang, Xinchuan, Schwenke, David W., Lee, Timothy J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.30 MB

english, 2011

14

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH[sub 3]

Huang, Xinchuan, Schwenke, David W., Lee, Timothy J.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 618 KB

english, 2008

15

On the use of quartic force fields in variational calculations

Fortenberry, Ryan C., Huang, Xinchuan, Yachmenev, Andrey, Thiel, Walter, Lee, Timothy J.

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 948 KB

english, 2013

16

Dipole Surface and Infrared Intensities for the cis - and trans -HOCO and DOCO Radicals

Huang, Xinchuan, Fortenberry, Ryan C., Wang, Yimin, Francisco, Joseph S., Crawford, T. Daniel, Bowman, Joel M., Lee, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 822 KB

english, 2013

17

Freestanding MnO2@carbon papers air electrodes for rechargeable Li-O2 batteries

Zhang, Leilei, Zhang, Feifei, Huang, Gang, Wang, Jianwei, Du, Xinchuan, Qin, Yuling, Wang, Limin

Journal:

Journal of Power Sources

Year:

2014

Language:

english

File:

PDF, 2.17 MB

english, 2014

18

Comparison of independently calculated ab initio normal-mode displacements for the three C–H stretching vibrations of methanol along the internal rotation path

Xu, Li-Hong, Lees, R.M., Hougen, Jon T., Bowman, Joel M., Huang, Xinchuan, Carter, Stuart

Journal:

Journal of Molecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 675 KB

english, 2014

19

Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces

Fortenberry, Ryan C., Huang, Xinchuan, Schwenke, David W., Lee, Timothy J.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2014

Language:

english

File:

PDF, 3.53 MB

english, 2014

20

Semi-empirical 12C16O2 IR line lists for simulations up to 1500K and 20,000cm−1

Huang, Xinchuan, Freedman, Richard S., Tashkun, Sergey A., Schwenke, David W., Lee, Timothy J.

Journal:

Journal of Quantitative Spectroscopy and Radiative Transfer

Year:

2013

Language:

english

File:

PDF, 5.51 MB

english, 2013

21

Ab Initio Potential Energy Surface and Vibrational Energies of H 3 O + and Its Isotopomers †

Huang, Xinchuan, Carter, Stuart, Bowman, Joel M.

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 113 KB

english, 2002

22

Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C 3 H 3+

Huang, Xinchuan, Taylor, Peter R., Lee, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.22 MB

english, 2011

23

Quantum Calculations of Vibrational Energies of H 3 O 2- on an ab Initio Potential

Huang, Xinchuan, Braams, Bastiaan J., Carter, Stuart, Bowman, Joel M.

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 50 KB

english, 2004

24

Quartic Force Field Rovibrational Analysis of Protonated Acetylene, C 2 H 3+ , and Its Isotopologues

Fortenberry, Ryan C., Huang, Xinchuan, Crawford, T. Daniel, Lee, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 388 KB

english, 2014

25

The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors for photoionization of CF 3 to

Bowman, Joel M., Huang, Xinchuan, Harding, Lawrence B., Carter, Stuart

Journal:

Molecular Physics

Year:

2006

Language:

english

File:

PDF, 958 KB

english, 2006

26

Ab Initio Potential Energy and Dipole Moment Surfaces of (H 2 O) 2†

Huang, Xinchuan, Braams, Bastiaan J., Bowman, Joel M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 193 KB

english, 2006

27

Fundamental Vibrational Frequencies and Spectroscopic Constants of cis - and trans -HOCS, HSCO, and Isotopologues via Quartic Force Fields

Fortenberry, Ryan C., Huang, Xinchuan, McCarthy, Michael C., Crawford, T. Daniel, Lee, Timothy J.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 500 KB

english, 2014

28

Fundamental Vibrational Frequencies and Spectroscopic Constants of HOCS + , HSCO + , and Isotopologues via Quartic Force Fields

Fortenberry, Ryan C., Huang, Xinchuan, Francisco, Joseph S., Crawford, T. Daniel, Lee, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 742 KB

english, 2012

29

The 1 3 A′ HCN and 1 3 A′ HCO + Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields

Fortenberry, Ryan C., Huang, Xinchuan, Crawford, T. Daniel, Lee, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 440 KB

english, 2013

30

An Approach to Include the Effects of Diffuse Functions in Potential Energy Surface Calculations †

Huang, Xinchuan, Schwenke, David W., Lee, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 223 KB

english, 2009

31

Vibrational Levels of Methanol Calculated by the Reaction Path Version of MULTIMODE, Using an ab initio, Full-Dimensional Potential †

Bowman, Joel M., Huang, Xinchuan, Handy, Nicholas C., Carter, Stuart

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 81 KB

english, 2007

32

Argon Predissociation Spectroscopy of the OH - ·H 2 O and Cl - ·H 2 O Complexes in the 1000−1900 cm -1 Region: Intramolecular Bending Transitions and the Search for the Shared-Proton Fundamental in the Hydroxide Monohydrate

Diken, Eric G., Headrick, Jeffrey M., Roscioli, Joseph R., Bopp, Joseph C., Johnson, Mark A., McCoy, Anne B., Huang, Xinchuan, Carter, Stuart, Bowman, Joel M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 100 KB

english, 2005

33

Deuteration Effects on the Structure and Infrared Spectrum of CH 5+

Huang, Xinchuan, Johnson, Lindsay M., Bowman, Joel M., McCoy, Anne B.

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 84 KB

english, 2006

34

Comment on “Nature of the Chemical Bond in Protonated Methane”

Hinkle, Charlotte E., McCoy, Anne B., Huang, Xinchuan, Bowman, Joel M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 27 KB

english, 2007

35

Hierarchical NiFe2O4/Fe2O3 nanotubes derived from metal organic frameworks for superior lithium ion battery anodes

Huang, Gang, Zhang, Feifei, Zhang, Leilei, Du, Xinchuan, Wang, Jianwei, Wang, Limin

Journal:

Journal of Materials Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.04 MB

english, 2014

36

The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene

Lee, Timothy J., Huang, Xinchuan, Dateo, Christopher E.

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 185 KB

english, 2009

37

Core-Shell NiFe 2 O 4 @TiO 2 Nanorods: An Anode Material with Enhanced Electrochemical Performance for Lithium-Ion Batteries

Huang, Gang, Zhang, Feifei, Du, Xinchuan, Wang, Jianwei, Yin, Dongming, Wang, Limin

Journal:

Chemistry - A European Journal

Year:

2014

Language:

english

File:

PDF, 924 KB

english, 2014

38

Ab initio potential energy and dipole moment surfaces for H[sub 5]O[sub 2][sup +]

Huang, Xinchuan, Braams, Bastiaan J., Bowman, Joel M.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 436 KB

english, 2005

39

Full-dimensional vibrational calculations for H[sub 5]O[sub 2][sup +] using an ab initio potential energy surface

McCoy, Anne B., Huang, Xinchuan, Carter, Stuart, Landeweer, Marc Y., Bowman, Joel M.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 302 KB

english, 2005

40

Ab initio potential energy surface and rovibrational energies of H[sub 3]O[sup +] and its isotopomers

Huang, Xinchuan, Carter, Stuart, Bowman, Joel

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 355 KB

english, 2003

41

The vibrational predissociation spectra of the H[sub 5]O[sub 2][sup +]⋅RG[sub n](RG=Ar,Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion

Hammer, Nathan I., Diken, Eric G., Roscioli, Joseph R., Johnson, Mark A., Myshakin, Evgeniy M., Jordan, Kenneth D., McCoy, Anne B., Huang, Xinchuan, Bowman, Joel M., Carter, Stuart

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 605 KB

english, 2005

42

Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field

Wang, Xiaohong, Huang, Xinchuan, Bowman, Joel M., Lee, Timothy J.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 379 KB

english, 2013

43

The importance of an accurate CH[sub 4] vibrational partition function in full dimensionality calculations of the H+CH[sub 4]→H[sub 2]+CH[sub 3] reaction

Bowman, Joel M., Wang, Dunyou, Huang, Xinchuan, Huarte-Larrañaga, Fermin, Manthe, U.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 254 KB

english, 2001

44

A theoretical study of vibrational mode coupling in H[sub 5]O[sub 2][sup +]

Dai, Jixin, Bačić, Zlatko, Huang, Xinchuan, Carter, Stuart, Bowman, Joel M.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 346 KB

english, 2003

45

Protonated nitrous oxide, NNOH+: Fundamental vibrational frequencies and spectroscopic constants from quartic force fields

Huang, Xinchuan, Fortenberry, Ryan C., Lee, Timothy J.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 374 KB

english, 2013

46

Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for 32S16O2 up to 8000 cm−1

Huang, Xinchuan, Lee, Timothy J.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 3.99 MB

english, 2014

47

Quantum studies of the vibrations in H[sub 3]O[sub 2][sup −] and D[sub 3]O[sub 2][sup −]

McCoy, Anne B., Huang, Xinchuan, Carter, Stuart, Bowman, Joel M.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 761 KB

english, 2005

48

ROVIBRATIONAL SPECTROSCOPIC CONSTANTS AND FUNDAMENTAL VIBRATIONAL FREQUENCIES FOR ISOTOPOLOGUES OF CYCLIC AND BENT SINGLET HC 2 N ISOMERS

Inostroza, Natalia, Fortenberry, Ryan C., Huang, Xinchuan, Lee, Timothy J.

Journal:

The Astrophysical Journal

Year:

2013

Language:

english

File:

PDF, 128 KB

english, 2013

49

Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3,15NH3, and 14ND3

Huang, Xinchuan, Schwenke, David W., Lee, Timothy J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 885 KB

english, 2011

50

Metal Organic Frameworks Route to in Situ Insertion of Multiwalled Carbon Nanotubes in Co 3 O 4 Polyhedra as Anode Materials for Lithium-Ion Batteries

Huang, Gang, Zhang, Feifei, Du, Xinchuan, Qin, Yuling, Yin, Dongming, Wang, Limin

Journal:

Year:

2015

Language:

english

File:

PDF, 7.03 MB

english, 2015

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