Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation

Li, Zhipeng; Hu, Zhubin; Jiang, Yanrong; Yuan, Qinqin; Sun, Haitao; Wang, Xue-Bin; Sun, Zhenrong

doi:10.1063/1.5100733

Title: Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation

Authors:

^[1]; Hu, Zhubin ^[2]; Jiang, Yanrong ^[2]; Yuan, Qinqin ^[3];

^[4];

^[3]; Sun, Zhenrong ^[4]

State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China, Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, Richland, Washington 99352, USA
State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China
Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, Richland, Washington 99352, USA
State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China, Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi 030006, China

Publication Date:: 2019-06-28

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1530006

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 150 Journal Issue: 24; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Li, Zhipeng, Hu, Zhubin, Jiang, Yanrong, Yuan, Qinqin, Sun, Haitao, Wang, Xue-Bin, and Sun, Zhenrong. Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation.  United States: N. p., 2019. 
Web.  doi:10.1063/1.5100733.

Copy to clipboard


                    Li, Zhipeng, Hu, Zhubin, Jiang, Yanrong, Yuan, Qinqin, Sun, Haitao, Wang, Xue-Bin, & Sun, Zhenrong. Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation.  United States.  https://doi.org/10.1063/1.5100733

Copy to clipboard


                    Li, Zhipeng, Hu, Zhubin, Jiang, Yanrong, Yuan, Qinqin, Sun, Haitao, Wang, Xue-Bin, and Sun, Zhenrong. Fri .  
"Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation".  United States.  https://doi.org/10.1063/1.5100733.

Copy to clipboard


                    
@article{osti_1530006,

  title        = {Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation},

  author       = {Li, Zhipeng and Hu, Zhubin and Jiang, Yanrong and Yuan, Qinqin and Sun, Haitao and Wang, Xue-Bin and Sun, Zhenrong},

  abstractNote = {},

  doi          = {10.1063/1.5100733},

  journal      = {Journal of Chemical Physics},

  number       = 24,

  volume       = 150,

  place        = {United States},

  year         = {2019},

  month        = {6}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1063/1.5100733

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 4 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Choosing an effective protein bioconjugation strategy
journal, November 2011

Stephanopoulos, Nicholas; Francis, Matthew B.
Nature Chemical Biology, Vol. 7, Issue 12
DOI: 10.1038/nchembio.720

Density functional and Monte Carlo studies of sulfur. I. Structure and bonding in Sn rings and chains (n=2–18)
journal, May 2003

Jones, R. O.; Ballone, P.
The Journal of Chemical Physics, Vol. 118, Issue 20
DOI: 10.1063/1.1568081

Electrospray Ionization Mass Spectrometric Analysis of Aqueous Polysulfide Solutions
journal, June 2004

Gun, Jenny; Modestov, Alexander D.; Kamyshny, Alexey
Microchimica Acta, Vol. 146, Issue 3-4
DOI: 10.1007/s00604-004-0179-5

Property-optimized Gaussian basis sets for molecular response calculations
journal, October 2010

Rappoport, Dmitrij; Furche, Filipp
The Journal of Chemical Physics, Vol. 133, Issue 13
DOI: 10.1063/1.3484283

Negative ion photoelectron spectra of ISO3–, IS2O3–, and IS2O4– intermediates formed in interfacial reactions of ozone and iodide/sulfite aqueous microdroplets
journal, December 2016

Qin, Zhengbo; Hou, Gao-Lei; Yang, Zheng
The Journal of Chemical Physics, Vol. 145, Issue 21
DOI: 10.1063/1.4969076

An Evaluation of Harmonic Vibrational Frequency Scale Factors
journal, November 2007

Merrick, Jeffrey P.; Moran, Damian; Radom, Leo
The Journal of Physical Chemistry A, Vol. 111, Issue 45
DOI: 10.1021/jp073974n

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
journal, November 2012

Stewart, James J. P.
Journal of Molecular Modeling, Vol. 19, Issue 1
DOI: 10.1007/s00894-012-1667-x

Probing Free Multiply Charged Anions Using Photodetachment Photoelectron Spectroscopy
journal, March 2000

Wang, Lai-Sheng; Wang, Xue-Bin
The Journal of Physical Chemistry A, Vol. 104, Issue 10
DOI: 10.1021/jp9940093

A stable room-temperature sodium–sulfur battery
journal, June 2016

Wei, Shuya; Xu, Shaomao; Agrawral, Akanksha
Nature Communications, Vol. 7, Issue 1
DOI: 10.1038/ncomms11722

Discovery and Characterization of a Disulfide-Locked C ₂ -Symmetric Defensin Peptide
journal, September 2014

Wommack, Andrew J.; Ziarek, Joshua J.; Tomaras, Jill
Journal of the American Chemical Society, Vol. 136, Issue 39
DOI: 10.1021/ja505957w

Gas-Phase Multiply Charged Anions
journal, November 1995

Scheller, M. K.; Compton, R. N.; Cederbaum, L. S.
Science, Vol. 270, Issue 5239
DOI: 10.1126/science.270.5239.1160

Direct observation of disulfide isomerization in a single protein
journal, October 2011

Alegre-Cebollada, Jorge; Kosuri, Pallav; Rivas-Pardo, Jaime Andrés
Nature Chemistry, Vol. 3, Issue 11
DOI: 10.1038/nchem.1155

Development of Sodium-Sulfur Batteries
journal, July 2004

Oshima, Taku; Kajita, Masaharu; Okuno, Akiyasu
International Journal of Applied Ceramic Technology, Vol. 1, Issue 3
DOI: 10.1111/j.1744-7402.2004.tb00179.x

Cluster Model Studies of Anion and Molecular Specificities via Electrospray Ionization Photoelectron Spectroscopy
journal, January 2017

Wang, Xue-Bin
The Journal of Physical Chemistry A, Vol. 121, Issue 7
DOI: 10.1021/acs.jpca.6b09784

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998

Tozer, David J.; Handy, Nicholas C.
The Journal of Chemical Physics, Vol. 109, Issue 23
DOI: 10.1063/1.477711

Shuttle phenomenon – The irreversible oxidation mechanism of sulfur active material in Li–S battery
journal, August 2013

Diao, Yan; Xie, Kai; Xiong, Shizhao
Journal of Power Sources, Vol. 235
DOI: 10.1016/j.jpowsour.2013.01.132

The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
journal, July 2000

Kowalski, Karol; Piecuch, Piotr
The Journal of Chemical Physics, Vol. 113, Issue 1
DOI: 10.1063/1.481769

Sulfur Cluster Dianions
journal, June 1998

Berghof, V.; Sommerfeld, T.; Cederbaum, L. S.
The Journal of Physical Chemistry A, Vol. 102, Issue 26
DOI: 10.1021/jp9808375

Development of a low-temperature photoelectron spectroscopy instrument using an electrospray ion source and a cryogenically controlled ion trap
journal, July 2008

Wang, Xue-Bin; Wang, Lai-Sheng
Review of Scientific Instruments, Vol. 79, Issue 7
DOI: 10.1063/1.2957610

Allium Chemistry: Synthesis and Sigmatropic Rearrangements of Alk(en)yl 1-Propenyl Disulfide S -Oxides from Cut Onion and Garlic ¹
journal, January 1996

Block, Eric; Bayer, Thomas; Naganathan, Sriram
Journal of the American Chemical Society, Vol. 118, Issue 12
DOI: 10.1021/ja953444h

Electronic structure calculations on workstation computers: The program system turbomole
journal, October 1989

Ahlrichs, Reinhart; Bär, Michael; Häser, Marco
Chemical Physics Letters, Vol. 162, Issue 3
DOI: 10.1016/0009-2614(89)85118-8

Prediction and observation of ring and chain isomers in Sn− i ons
journal, April 1995

Ganteför, G.; Hunsicker, S.; Jones, R. O.
Chemical Physics Letters, Vol. 236, Issue 1-2
DOI: 10.1016/0009-2614(95)00206-j

Multifaceted Roles of Disulfide Bonds. Peptides as Therapeutics
journal, October 2013

Góngora-Benítez, Miriam; Tulla-Puche, Judit; Albericio, Fernando
Chemical Reviews, Vol. 114, Issue 2
DOI: 10.1021/cr400031z

Anions made of cations and dianions: [CsC9]− and [CsC7]−
journal, July 1999

Dreuw, A.; Cederbaum, L. S.
The Journal of Chemical Physics, Vol. 111, Issue 4
DOI: 10.1063/1.479405

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

Woon, David E.; Dunning, Thom H.
The Journal of Chemical Physics, Vol. 98, Issue 2
DOI: 10.1063/1.464303

Reactivity and Stability of Glucosinolates and Their Breakdown Products in Foods
journal, August 2014

Hanschen, Franziska S.; Lamy, Evelyn; Schreiner, Monika
Angewandte Chemie International Edition, Vol. 53, Issue 43
DOI: 10.1002/anie.201402639

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007

Zhao, Yan; Truhlar, Donald G.
Theoretical Chemistry Accounts, Vol. 120, Issue 1-3
DOI: 10.1007/s00214-007-0310-x

Liquid electrolyte lithium/sulfur battery: Fundamental chemistry, problems, and solutions
journal, June 2013

Zhang, Sheng S.
Journal of Power Sources, Vol. 231, p. 153-162
DOI: 10.1016/j.jpowsour.2012.12.102

Applications of Synthetic Organic Tetrasulfides as H ₂ S Donors
journal, April 2017

Cerda, Matthew M.; Hammers, Matthew D.; Earp, Mary S.
Organic Letters, Vol. 19, Issue 9
DOI: 10.1021/acs.orglett.7b00858

Rechargeable Lithium–Sulfur Batteries
journal, July 2014

Manthiram, Arumugam; Fu, Yongzhu; Chung, Sheng-Heng
Chemical Reviews, Vol. 114, Issue 23
DOI: 10.1021/cr500062v

Polysulfide Chemistry in Sodium-Sulfur Batteries and Related Systems- A Computational Study by G3X(MP2) and PCM Calculations
journal, January 2013

Steudel, Ralf; Steudel, Yana
Chemistry - A European Journal, Vol. 19, Issue 9
DOI: 10.1002/chem.201203397

Oxidative Folding of Proteins
journal, November 2000

Narayan, Mahesh; Welker, Ervin; Wedemeyer, William J.
Accounts of Chemical Research, Vol. 33, Issue 11
DOI: 10.1021/ar000063m

Hydrogen sulfide mediates the vasoactivity of garlic
journal, October 2007

Benavides, G. A.; Squadrito, G. L.; Mills, R. W.
Proceedings of the National Academy of Sciences, Vol. 104, Issue 46
DOI: 10.1073/pnas.0705710104

Rings and chains in sulfur cluster anions S ⁻ to S ₉ ⁻ : Theory (simulated annealing) and experiment (photoelectron detachment)
journal, April 1995

Hunsicker, S.; Jones, R. O.; Ganteför, G.
The Journal of Chemical Physics, Vol. 102, Issue 15
DOI: 10.1063/1.469326

Multiply Charged Anions in the Gas Phase
journal, January 2002

Dreuw, Andreas; Cederbaum, Lorenz S.
Chemical Reviews, Vol. 102, Issue 1
DOI: 10.1021/cr0104227

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
DOI: 10.1021/j100096a001

Disulfide- and Multisulfide-Containing Metabolites from Marine Organisms
journal, December 2011

Jiang, Cheng-Shi; Müller, Werner E. G.; Schröder, Heinz C.
Chemical Reviews, Vol. 112, Issue 4
DOI: 10.1021/cr200173z

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
journal, October 1983

Clark, Timothy; Chandrasekhar, Jayaraman; Spitznagel, G�nther W.
Journal of Computational Chemistry, Vol. 4, Issue 3
DOI: 10.1002/jcc.540040303

Development of the First Generation of Disulfide-Based Subtype-Selective and Potent Covalent Pyruvate Dehydrogenase Kinase 1 (PDK1) Inhibitors
journal, February 2017

Liu, Yifu; Xie, Zuoquan; Zhao, Dan
Journal of Medicinal Chemistry, Vol. 60, Issue 6
DOI: 10.1021/acs.jmedchem.6b01245

A density functional study for the isomers of anionic sulfur clusters S− (n=3–20)
journal, December 2001

Chen, M. D.; Liu, M. L.; Zheng, L. S.
Chemical Physics Letters, Vol. 350, Issue 1-2
DOI: 10.1016/s0009-2614(01)01289-1

Synthesis and Biological Evaluation of Epidithio-, Epitetrathio-, and bis-(Methylthio)diketopiperazines: Synthetic Methodology, Enantioselective Total Synthesis of Epicoccin G, 8,8′- epi - ent -Rostratin B, Gliotoxin, Gliotoxin G, Emethallicin E, and Haematocin and Discovery of New Antiviral and Antimalarial Agents
journal, October 2012

Nicolaou, K. C.; Lu, Min; Totokotsopoulos, Sotirios
Journal of the American Chemical Society, Vol. 134, Issue 41
DOI: 10.1021/ja308429f

Investigation of Free Singly and Doubly Charged Alkali Metal Sulfate Ion Pairs: M ⁺ (SO ₄ ^2- ) and [M ⁺ (SO ₄ ^2- )] ₂ (M = Na, K)
journal, May 1999

Wang, Xue-Bin; Ding, Chuan-Fan; Nicholas, John B.
The Journal of Physical Chemistry A, Vol. 103, Issue 18
DOI: 10.1021/jp990071o

PEGylation of native disulfide bonds in proteins
journal, December 2006

Brocchini, Steve; Balan, Sibu; Godwin, Antony
Nature Protocols, Vol. 1, Issue 5
DOI: 10.1038/nprot.2006.346

Similar Records in DOE PAGES and OSTI.GOV collections:

Electronic structures and binding motifs of sodium polysulfide clusters NaSn- (n = 5-9): a joint negative ion photoelectron spectroscopy and computational investigation

Journal Article Li, Zhipeng ; Hu, Zhubin ; Jiang, Yanrong ; ... - Journal of Chemical Physics

Motivated by the significant biological functions of polysulfides in life processes and important applications of sodium polysulfides in battery sciences, herein we report a joint experimental and computational study on the electronic and geometric structures of a series of NaSn- (n = 5-9) clusters. The cryogenic, size-selective, negative ion photoelectron spectroscopy (NIPES) is employed to obtain their photoelectron spectra, in which distinctive spectral features with electron binding energy (EBE) up to 6.4 eV are unraveled. The EBE of the first peak in each spectrum for NaSn- (n =5-9), assigned to the transition from the ground state of anion to themore »« less
https://doi.org/10.1063/1.5100733
Negative ion photoelectron spectroscopy of P₂N₃^–: Electron affinity and electronic structures of P₂N₃ ˙

Journal Article Hou, Gao -Lei ; Chen, Bo ; Transue, Wesley J. ; ... - Chemical Science

The recent successful synthesis of P₂N₃^–, a planar all-inorganic aromatic molecule, represents a breakthrough in inorganic chemistry, because, like its isolobal counterparts C₅H₅– and cyclo-P₅^–, P₂N₃^– has potential to serve as a new ligand for transition metals and a building block in solid-state molecular architectures. In light of its importance, we report here a negative ion photoelectron spectroscopy (NIPES) and ab initio study of P₂N₃^–, to investigate the electronic structures of P₂N₃^– and its neutral P₂N₃• radical. The adiabatic detachment energy of P₂N₃^– (electron affinity of P₂N₃•) was determined to be 3.765 ± 0.010 eV, indicating high stability for themore »« less
Cited by 13
https://doi.org/10.1039/C5SC04667J

Full Text Available
Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO3)n- and (CrO3)n (n=1-5): Photoelectron Spectroscopy and Density Functional Calculations

Journal Article Zhai, Hua Jin ; Li, Shenggang ; Dixon, David A ; ... - Journal of the American Chemical Society, 130(15):5167-5177

Photoelectron spectroscopy has been conducted for a series of (CrO3)n- (n = 1-5) clusters and compared with density functional calculations. Well-resolved photoelectron spectra were obtained for (CrO3)n- (n = 1-5) at 193 nm (6.424 eV) and 157 nm (7.866 eV) photon energies, allowing for accurate measurements of the electron binding energies, low-lying electronic excitations for n = 1 and 2, and the energy gaps. Density functional and molecular orbital theory (CCSD(T)) calculations were performed to locate the ground and low-lying excited states for the neutral clusters and to calculate the electron binding energies of the anionic species. The experimental andmore »« less
https://doi.org/10.1021/ja077984d
A Joint Experimental and Computational Study of the Negative Ion Photoelectron Spectroscopy of the 1-Phospha-2,3,4-triazolate Anion, HCPN ₃ ^–

Journal Article Hou, Gao-Lei ; Chen, Bo ; Transue, Wesley J. ; ... - Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

We report here the results of a combined experimental and computational study of the negative ion photoelectron spectroscopy (NIPES) of the recently synthesized, planar, aromatic, HCPN3– ion. The adiabatic electron detachment energy of HCPN3– (electron affinity of HCPN3•) was measured to be 3.555 ± 0.010 eV, a value that is intermediate between the electron detachment energies of the closely related (CH)2N3– and P2N3– ions. High level electronic structure calculations and Franck–Condon factor (FCF) simulations reveal that transitions from the ground state of the anion to two nearly degenerate, low-lying, electronic states, of the neutral HCPN3• radical are responsible for themore »« less
https://doi.org/10.1021/acs.jpca.6b06343
The Negative Ion Photoelectron Spectrum of meta -Benzoquinone Radical Anion (MBQ ^•– ): A Joint Experimental and Computational Study

Journal Article Chen, Bo ; Hrovat, David A. ; Deng, S. H. M. ; ... - Journal of the American Chemical Society

Negative ion photoelectron (NIPE) spectra of the radical anion of meta-benzoquinone (MBQ, m-OC6H4O) have been obtained at 20 K, using both 355 and 266 nm lasers for electron photodetachment. The spectra show well-resolved peaks and complex spectral patterns. The electron affinity of MBQ is determined from the first resolved peak to be 2.875 ±17 0.010 eV. Single-point, CASPT2/aug-cc-pVTZ//CASPT2/ aug-cc-pVDZ calculations predict accurately the positions of the 0-0 bands in the NIPE spectrum for formation of the four lowest electronic states of neutral MBQ from the 2A2 state of MBQ•-. In addition, the Franck-Condon factors that are computed from the CASPT2/aug-cc-pVDZmore »« less
https://doi.org/10.1021/ja412433t

Similar Records

Title: Electronic structures and binding motifs of sodium polysulfide clusters NaSn− ( n = 5–9): A joint negative ion photoelectron spectroscopy and computational investigation

Citation Formats

Choosing an effective protein bioconjugation strategy journal, November 2011

Density functional and Monte Carlo studies of sulfur. I. Structure and bonding in Sn rings and chains (n=2–18) journal, May 2003

Electrospray Ionization Mass Spectrometric Analysis of Aqueous Polysulfide Solutions journal, June 2004

Property-optimized Gaussian basis sets for molecular response calculations journal, October 2010

Negative ion photoelectron spectra of ISO3–, IS2O3–, and IS2O4– intermediates formed in interfacial reactions of ozone and iodide/sulfite aqueous microdroplets journal, December 2016

An Evaluation of Harmonic Vibrational Frequency Scale Factors journal, November 2007

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters journal, November 2012

Probing Free Multiply Charged Anions Using Photodetachment Photoelectron Spectroscopy journal, March 2000

A stable room-temperature sodium–sulfur battery journal, June 2016

Discovery and Characterization of a Disulfide-Locked C 2 -Symmetric Defensin Peptide journal, September 2014

Gas-Phase Multiply Charged Anions journal, November 1995

Direct observation of disulfide isomerization in a single protein journal, October 2011

Development of Sodium-Sulfur Batteries journal, July 2004

Cluster Model Studies of Anion and Molecular Specificities via Electrospray Ionization Photoelectron Spectroscopy journal, January 2017

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities journal, December 1998

Shuttle phenomenon – The irreversible oxidation mechanism of sulfur active material in Li–S battery journal, August 2013

The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches journal, July 2000

Sulfur Cluster Dianions journal, June 1998

Development of a low-temperature photoelectron spectroscopy instrument using an electrospray ion source and a cryogenically controlled ion trap journal, July 2008

Allium Chemistry: Synthesis and Sigmatropic Rearrangements of Alk(en)yl 1-Propenyl Disulfide S -Oxides from Cut Onion and Garlic 1 journal, January 1996

Electronic structure calculations on workstation computers: The program system turbomole journal, October 1989

Prediction and observation of ring and chain isomers in Sn− i ons journal, April 1995

Multifaceted Roles of Disulfide Bonds. Peptides as Therapeutics journal, October 2013

Anions made of cations and dianions: [CsC9]− and [CsC7]− journal, July 1999

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon journal, January 1993

Reactivity and Stability of Glucosinolates and Their Breakdown Products in Foods journal, August 2014

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal, July 2007

Liquid electrolyte lithium/sulfur battery: Fundamental chemistry, problems, and solutions journal, June 2013

Applications of Synthetic Organic Tetrasulfides as H 2 S Donors journal, April 2017

Rechargeable Lithium–Sulfur Batteries journal, July 2014

Polysulfide Chemistry in Sodium-Sulfur Batteries and Related Systems- A Computational Study by G3X(MP2) and PCM Calculations journal, January 2013

Oxidative Folding of Proteins journal, November 2000

Hydrogen sulfide mediates the vasoactivity of garlic journal, October 2007

Rings and chains in sulfur cluster anions S − to S 9 − : Theory (simulated annealing) and experiment (photoelectron detachment) journal, April 1995

Multiply Charged Anions in the Gas Phase journal, January 2002

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal, November 1994

Disulfide- and Multisulfide-Containing Metabolites from Marine Organisms journal, December 2011

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F journal, October 1983

Development of the First Generation of Disulfide-Based Subtype-Selective and Potent Covalent Pyruvate Dehydrogenase Kinase 1 (PDK1) Inhibitors journal, February 2017

A density functional study for the isomers of anionic sulfur clusters S− (n=3–20) journal, December 2001

Investigation of Free Singly and Doubly Charged Alkali Metal Sulfate Ion Pairs: M + (SO 4 2- ) and [M + (SO 4 2- )] 2 (M = Na, K) journal, May 1999

PEGylation of native disulfide bonds in proteins journal, December 2006

Choosing an effective protein bioconjugation strategy
journal, November 2011

Density functional and Monte Carlo studies of sulfur. I. Structure and bonding in Sn rings and chains (n=2–18)
journal, May 2003

Electrospray Ionization Mass Spectrometric Analysis of Aqueous Polysulfide Solutions
journal, June 2004

Property-optimized Gaussian basis sets for molecular response calculations
journal, October 2010

Negative ion photoelectron spectra of ISO3–, IS2O3–, and IS2O4– intermediates formed in interfacial reactions of ozone and iodide/sulfite aqueous microdroplets
journal, December 2016

An Evaluation of Harmonic Vibrational Frequency Scale Factors
journal, November 2007

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
journal, November 2012

Probing Free Multiply Charged Anions Using Photodetachment Photoelectron Spectroscopy
journal, March 2000

A stable room-temperature sodium–sulfur battery
journal, June 2016

Discovery and Characterization of a Disulfide-Locked C ₂ -Symmetric Defensin Peptide
journal, September 2014

Gas-Phase Multiply Charged Anions
journal, November 1995

Direct observation of disulfide isomerization in a single protein
journal, October 2011

Development of Sodium-Sulfur Batteries
journal, July 2004

Cluster Model Studies of Anion and Molecular Specificities via Electrospray Ionization Photoelectron Spectroscopy
journal, January 2017

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998

Shuttle phenomenon – The irreversible oxidation mechanism of sulfur active material in Li–S battery
journal, August 2013

The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
journal, July 2000

Sulfur Cluster Dianions
journal, June 1998

Development of a low-temperature photoelectron spectroscopy instrument using an electrospray ion source and a cryogenically controlled ion trap
journal, July 2008

Allium Chemistry: Synthesis and Sigmatropic Rearrangements of Alk(en)yl 1-Propenyl Disulfide S -Oxides from Cut Onion and Garlic ¹
journal, January 1996

Electronic structure calculations on workstation computers: The program system turbomole
journal, October 1989

Prediction and observation of ring and chain isomers in Sn− i ons
journal, April 1995

Multifaceted Roles of Disulfide Bonds. Peptides as Therapeutics
journal, October 2013

Anions made of cations and dianions: [CsC9]− and [CsC7]−
journal, July 1999

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

Reactivity and Stability of Glucosinolates and Their Breakdown Products in Foods
journal, August 2014

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007

Liquid electrolyte lithium/sulfur battery: Fundamental chemistry, problems, and solutions
journal, June 2013

Applications of Synthetic Organic Tetrasulfides as H ₂ S Donors
journal, April 2017

Rechargeable Lithium–Sulfur Batteries
journal, July 2014

Polysulfide Chemistry in Sodium-Sulfur Batteries and Related Systems- A Computational Study by G3X(MP2) and PCM Calculations
journal, January 2013

Oxidative Folding of Proteins
journal, November 2000

Hydrogen sulfide mediates the vasoactivity of garlic
journal, October 2007

Rings and chains in sulfur cluster anions S ⁻ to S ₉ ⁻ : Theory (simulated annealing) and experiment (photoelectron detachment)
journal, April 1995

Multiply Charged Anions in the Gas Phase
journal, January 2002

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

Disulfide- and Multisulfide-Containing Metabolites from Marine Organisms
journal, December 2011

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
journal, October 1983

Development of the First Generation of Disulfide-Based Subtype-Selective and Potent Covalent Pyruvate Dehydrogenase Kinase 1 (PDK1) Inhibitors
journal, February 2017

A density functional study for the isomers of anionic sulfur clusters S− (n=3–20)
journal, December 2001

Investigation of Free Singly and Doubly Charged Alkali Metal Sulfate Ion Pairs: M ⁺ (SO ₄ ^2- ) and [M ⁺ (SO ₄ ^2- )] ₂ (M = Na, K)
journal, May 1999

PEGylation of native disulfide bonds in proteins
journal, December 2006