Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy

Smith, Jacob W.; Lam, Royce K.; Shih, Orion; Rizzuto, Anthony M.; Prendergast, David; Saykally, Richard J.

doi:10.1063/1.4928867

Title: Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy

Authors:

Smith, Jacob W. ^[1]; Lam, Royce K. ^[1]; Shih, Orion ^[2]; Rizzuto, Anthony M. ^[3]; Prendergast, David ^[4]; Saykally, Richard J. ^[1]

Department of Chemistry, University of California, Berkeley, California 94720, USA, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan
Department of Chemistry, University of California, Berkeley, California 94720, USA
The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

Publication Date:: Mon Aug 24 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1229633

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: The Journal of Chemical Physics

Additional Journal Information:: Journal Name: The Journal of Chemical Physics Journal Volume: 143 Journal Issue: 8; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Smith, Jacob W., Lam, Royce K., Shih, Orion, Rizzuto, Anthony M., Prendergast, David, and Saykally, Richard J. Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4928867.

Copy to clipboard


                    Smith, Jacob W., Lam, Royce K., Shih, Orion, Rizzuto, Anthony M., Prendergast, David, & Saykally, Richard J. Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy.  United States.  https://doi.org/10.1063/1.4928867

Copy to clipboard


                    Smith, Jacob W., Lam, Royce K., Shih, Orion, Rizzuto, Anthony M., Prendergast, David, and Saykally, Richard J. Mon .  
"Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy".  United States.  https://doi.org/10.1063/1.4928867.

Copy to clipboard


                    
@article{osti_1229633,

  title        = {Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy},

  author       = {Smith, Jacob W. and Lam, Royce K. and Shih, Orion and Rizzuto, Anthony M. and Prendergast, David and Saykally, Richard J.},

  abstractNote = {},

  doi          = {10.1063/1.4928867},

  journal      = {The Journal of Chemical Physics},

  number       = 8,

  volume       = 143,

  place        = {United States},

  year         = {Mon Aug 24 00:00:00 EDT 2015},

  month        = {Mon Aug 24 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1063/1.4928867

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 29 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

The Structure around the Nitrite Ion in Concentrated Aqueous Solutions
journal, August 1992

Kameda, Yasuo; Arakawa, Hiroshi; Hangai, Katsuaki
Bulletin of the Chemical Society of Japan, Vol. 65, Issue 8
DOI: 10.1246/bcsj.65.2154

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

On the hydration and hydrolysis of carbon dioxide
journal, October 2011

England, Alice H.; Duffin, Andrew M.; Schwartz, Craig P.
Chemical Physics Letters, Vol. 514, Issue 4-6
DOI: 10.1016/j.cplett.2011.08.063

Molecular Dynamics Simulations of the Solution−Air Interface of Aqueous Sodium Nitrate
journal, April 2007

Thomas, Jennie L.; Roeselová, Martina; Dang, Liem X.
The Journal of Physical Chemistry A, Vol. 111, Issue 16
DOI: 10.1021/jp0683972

Cation-cation contact pairing in water: Guanidinium
journal, July 2013

Shih, Orion; England, Alice H.; Dallinger, Gregory C.
The Journal of Chemical Physics, Vol. 139, Issue 3
DOI: 10.1063/1.4813281

Nitrite complexes of uranium and thorium
journal, January 2013

Dulong, Florian; Pouessel, Jacky; Thuéry, Pierre
Chemical Communications, Vol. 49, Issue 24
DOI: 10.1039/c3cc39163a

X-ray and neutron diffraction studies on concentrated aqueous solutions of sodium nitrate and silver nitrate
journal, July 1989

Skipper, N. T.; Neilson, G. W.
Journal of Physics: Condensed Matter, Vol. 1, Issue 26
DOI: 10.1088/0953-8984/1/26/010

Specific Ion Effects at the Air/Water Interface
journal, April 2006

Jungwirth, Pavel; Tobias, Douglas J.
Chemical Reviews, Vol. 106, Issue 4
DOI: 10.1021/cr0403741

Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker
journal, December 2007

Mancinelli, R.; Botti, A.; Bruni, F.
The Journal of Physical Chemistry B, Vol. 111, Issue 48
DOI: 10.1021/jp075913v

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
DOI: 10.1088/0953-8984/21/39/395502

The solvation of Na ⁺ in water: First-principles simulations
journal, September 2000

White, Jody A.; Schwegler, Eric; Galli, Giulia
The Journal of Chemical Physics, Vol. 113, Issue 11
DOI: 10.1063/1.1288688

A comparative study of the hydration of Na+ and K+ with refined polarizable model potentials
journal, April 2003

Carrillo-Tripp, Mauricio; Saint-Martin, Humberto; Ortega-Blake, Iván
The Journal of Chemical Physics, Vol. 118, Issue 15
DOI: 10.1063/1.1559673

pH Dependence of the Electronic Structure of Glycine
journal, March 2005

Messer, B. M.; Cappa, C. D.; Smith, J. D.
The Journal of Physical Chemistry B, Vol. 109, Issue 11
DOI: 10.1021/jp0457592

Symmetry Breaking and Hydration Structure of Carbonate and Nitrate in Aqueous Solutions: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics
journal, November 2011

Vchirawongkwin, Viwat; Kritayakornupong, Chinapong; Tongraar, Anan
The Journal of Physical Chemistry B, Vol. 115, Issue 43
DOI: 10.1021/jp204809f

On NO3−–H2O interactions in aqueous solutions and at interfaces
journal, February 2006

Dang, Liem X.; Chang, Tsun-Mei; Roeselova, Martina
The Journal of Chemical Physics, Vol. 124, Issue 6
DOI: 10.1063/1.2171375

Hydration structure of salt solutions from ab initio molecular dynamics
journal, January 2013

Bankura, Arindam; Carnevale, Vincenzo; Klein, Michael L.
The Journal of Chemical Physics, Vol. 138, Issue 1
DOI: 10.1063/1.4772761

Comparison of simple potential functions for simulating liquid water
journal, July 1983

Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D.
The Journal of Chemical Physics, Vol. 79, Issue 2
DOI: 10.1063/1.445869

X-Ray Absorption Spectra of Water from First Principles Calculations
journal, May 2006

Prendergast, David; Galli, Giulia
Physical Review Letters, Vol. 96, Issue 21
DOI: 10.1103/PhysRevLett.96.215502

Formation of Molecular Bromine from the Reaction of Ozone with Deliquesced NaBr Aerosol: Evidence for Interface Chemistry
journal, December 2004

Hunt, S. W.; Roeselová, M.; Wang, W.
The Journal of Physical Chemistry A, Vol. 108, Issue 52
DOI: 10.1021/jp0467346

Investigation of volatile liquid surfaces by synchrotron x-ray spectroscopy of liquid microjets
journal, March 2004

Wilson, Kevin R.; Rude, Bruce S.; Smith, Jared
Review of Scientific Instruments, Vol. 75, Issue 3
DOI: 10.1063/1.1645656

Strong surface adsorption of aqueous sodium nitrite as an ion pair
journal, January 2012

Otten, D. E.; Onorato, R.; Michaels, R.
Chemical Physics Letters, Vol. 519-520
DOI: 10.1016/j.cplett.2011.10.056

Revisiting the total ion yield x-ray absorption spectra of liquid water microjets
journal, April 2008

Cappa, Christopher D.; Smith, Jared D.; Wilson, Kevin R.
Journal of Physics: Condensed Matter, Vol. 20, Issue 20
DOI: 10.1088/0953-8984/20/20/205105

Too much of a good thing
journal, April 2011

Sutton, Mark A.; Oenema, Oene; Erisman, Jan Willem
Nature, Vol. 472, Issue 7342
DOI: 10.1038/472159a

Atomistic simulation of ion solvation in water explains surface preference of halides
journal, April 2011

Caleman, C.; Hub, J. S.; van Maaren, P. J.
Proceedings of the National Academy of Sciences, Vol. 108, Issue 17
DOI: 10.1073/pnas.1017903108

X-ray diffraction study of aqueous zinc(II) nitrate
journal, January 1982

Dagnall, Stephen P.; Hague, David N.; Towl, Anthony D. C.
Journal of the Chemical Society, Faraday Transactions 2, Vol. 78, Issue 12
DOI: 10.1039/f29827802161

An IR study of the hydration of perchlorate, nitrate, iodide, bromide, chloride and sulfate anions in aqueous solution
journal, October 1991

Bergstroem, Pehr Aake; Lindgren, Jan; Kristiansson, Olof
The Journal of Physical Chemistry, Vol. 95, Issue 22
DOI: 10.1021/j100175a031

The hydration structure of aqueous carbonic acid from X-ray absorption spectroscopy
journal, October 2014

Lam, Royce K.; England, Alice H.; Sheardy, Alex T.
Chemical Physics Letters, Vol. 614
DOI: 10.1016/j.cplett.2014.09.052

Reaction of NO ₂ with Zn and ZnO: Photoemission, XANES, and Density Functional Studies on the Formation of NO ₃
journal, January 2000

Rodriguez, José A.; Jirsak, Tomas; Dvorak, Joseph
The Journal of Physical Chemistry B, Vol. 104, Issue 2
DOI: 10.1021/jp993224g

Spatial Distribution of Nitrate and Nitrite Anions at the Liquid/Vapor Interface of Aqueous Solutions
journal, June 2009

Brown, Matthew A.; Winter, Bernd; Faubel, Manfred
Journal of the American Chemical Society, Vol. 131, Issue 24
DOI: 10.1021/ja901791v

Photodetachment and theoretical study of free and water-solvated nitrate anions, NO3−(H2O)n (n=0–6)
journal, January 2002

Wang, Xue-Bin; Yang, Xin; Wang, Lai-Sheng
The Journal of Chemical Physics, Vol. 116, Issue 2
DOI: 10.1063/1.1427067

p H-dependent x-ray absorption spectra of aqueous boron oxides
journal, April 2011

Duffin, Andrew M.; Schwartz, Craig P.; England, Alice H.
The Journal of Chemical Physics, Vol. 134, Issue 15
DOI: 10.1063/1.3574838

Activity and osmotic coefficients of aqueous alkali metal nitrites
journal, July 1981

Staples, Bert R.
Journal of Physical and Chemical Reference Data, Vol. 10, Issue 3
DOI: 10.1063/1.555647

Observation of nitrate ions at the air/water interface by UV-second harmonic generation
journal, December 2007

Otten, Dale E.; Petersen, Poul B.; Saykally, Richard J.
Chemical Physics Letters, Vol. 449, Issue 4-6
DOI: 10.1016/j.cplett.2007.10.081

X-ray Spectroscopy of Liquid Water Microjets
journal, May 2001

Wilson, Kevin R.; Rude, Bruce S.; Catalano, Tony
The Journal of Physical Chemistry B, Vol. 105, Issue 17
DOI: 10.1021/jp010132u

On NO ⁻ ₃ –H ₂ O interactions in aqueous solutions
journal, February 1978

Caminiti, R.; Licheri, G.; Piccaluga, G.
The Journal of Chemical Physics, Vol. 68, Issue 4
DOI: 10.1063/1.435873

Existence of two forms of nitrate ion in dilute aqueous solutions. Thermodynamic parameters of interconversion
journal, January 2003

Simeon, Vladimir; Butorac, Vjekoslav; Tomišić, Vladislav
Phys. Chem. Chem. Phys., Vol. 5, Issue 10
DOI: 10.1039/b301730c

Optimization of parameters for semiempirical methods I. Method
journal, March 1989

Stewart, James J. P.
Journal of Computational Chemistry, Vol. 10, Issue 2
DOI: 10.1002/jcc.540100208

The nitrate–nitrite–nitric oxide pathway in physiology and therapeutics
journal, February 2008

Lundberg, Jon O.; Weitzberg, Eddie; Gladwin, Mark T.
Nature Reviews Drug Discovery, Vol. 7, Issue 2
DOI: 10.1038/nrd2466

Water Interfaces, Solvation, and Spectroscopy
journal, April 2013

Geissler, Phillip L.
Annual Review of Physical Chemistry, Vol. 64, Issue 1
DOI: 10.1146/annurev-physchem-040412-110153

Structure and dynamics of hydrated ions
journal, May 1993

Ohtaki, Hitoshi.; Radnai, Tamas.
Chemical Reviews, Vol. 93, Issue 3
DOI: 10.1021/cr00019a014

Hydration properties determining the reactivity of nitrite in aqueous solution
journal, January 2014

Vchirawongkwin, Saowapak; Kritayakornupong, Chinapong; Tongraar, Anan
Dalton Trans., Vol. 43, Issue 32
DOI: 10.1039/C4DT00273C

Enhanced surface photochemistry in chloride–nitrate ion mixtures
journal, January 2008

Wingen, Lisa M.; Moskun, Amy C.; Johnson, Stanley N.
Physical Chemistry Chemical Physics, Vol. 10, Issue 37
DOI: 10.1039/b806613b

Activity coefficients of sodium, potassium, and nitrate ions in aqueous solutions of NaNO3, KNO3, and NaNO3+KNO3 at 25�C
journal, October 1996

Marcos-Arroyo, Maria der Mar; Khoshkbarchi, Mohammad K.; Vera, Juan H.
Journal of Solution Chemistry, Vol. 25, Issue 10
DOI: 10.1007/BF00972594

Neutron and X–ray scattering studies of hydration in aqueous solutions
journal, August 2001

Neilson, G. W.; Mason, P. E.; Ramos, S.
Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, Vol. 359, Issue 1785
DOI: 10.1098/rsta.2001.0866

VMD: Visual molecular dynamics
journal, February 1996

Humphrey, William; Dalke, Andrew; Schulten, Klaus
Journal of Molecular Graphics, Vol. 14, Issue 1
DOI: 10.1016/0263-7855(96)00018-5

Similar Records in DOE PAGES and OSTI.GOV collections:

Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy

Journal Article Smith, Jacob W. ; Lam, Royce K. ; Saykally, Richard J., E-mail: saykally@berkeley.edu ; ... - Journal of Chemical Physics

Nitrate and nitrite ions are of considerable interest, both for their widespread use in commercial and research contexts and because of their central role in the global nitrogen cycle. The chemistry of atmospheric aerosols, wherein nitrate is abundant, has been found to depend on the interfacial behavior of ionic species. The interfacial behavior of ions is determined largely by their hydration properties; consequently, the study of the hydration and interfacial behavior of nitrate and nitrite comprises a significant field of study. In this work, we describe the study of aqueous solutions of sodium nitrate and nitrite via X-ray absorption spectroscopymore »« less
https://doi.org/10.1063/1.4928867
Characterization of aqueous plutonium(IV) nitrate complexes by extended X-ray absorption fine structure spectroscopy

Journal Article Allen, P G ; Veirs, D K ; Conradson, S D - Inorganic Chemistry

The structures of the aqueous nitrate complexes of Pu(IV) have been studied by extended X-ray absorption fine-structure (EXAFS) at nitric acid concentrations of 3, 8, and 13 M. Systematic changes in the EXAFS spectra demonstrate the trends of increasing nitrate ligation and decreasing water ligation as a function of increasing nitric acid concentration. The coordination numbers of the nitrogens and noncoordinating oxygens are consistent with previous studies in which the principal species were found to be the di-, tetra-, and hexanitrato complexes in these solutions. The Pu(IV) nitrato complexes in nitric acid appear to have similar actinide-nitrate structures as seenmore »« less
https://doi.org/10.1021/ic9511231
An investigation of aqueous ammonium nitrate aerosols with soft X-ray spectroscopy

Journal Article Weeraratna, Chaya ; Kostko, O ; Ahmed, M - Molecular Physics

Aqueous aerosols are important in atmospheric chemistry, drug delivery, and human health. X-ray photoelectron spectroscopy (XPS), a surface-sensitive technique and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy which informs on the bulk, is deployed to study the solvation of ammonium nitrate (NH₄NO₃). Aerosolised solutions of NH₄NO₃ were introduced into a photoelectron spectrometer via an aerodynamic lens, and interrogated with soft X-ray photons, the resulting electrons were imaged via velocity map imaging. Density functional theory calculations were performed to compare with the measured binding energies of NH₄⁺ and NO₃^- solvated in water. The results reveal that the nitrate anion has amore »« less
https://doi.org/10.1080/00268976.2021.1983058

Full Text Available
Species fine structure of transition metal Cu(II) in aqueous chloride-bearing solutions: Insights from X-ray absorption spectroscopy and ab initio XANES calculations

Journal Article Zhang, Ning ; Wang, Wenlei ; Brugger, Joël ; ... - Journal of Molecular Liquids
Cited by 9
https://doi.org/10.1016/j.molliq.2017.01.019
Monopeptide versus Monopeptoid: Insights on Structure and Hydration of Aqueous Alanine and Sarcosine via X-ray Absorption Spectroscopy

Journal Article Uejio, Janel S ; Schwartz, Craig P ; Duffin, Andrew M ; ... - Journal of Physical Chemistry B

Despite the obvious significance, the aqueous interactions of peptides remain incompletely understood. Their synthetic analogues called peptoids (poly-N-substituted glycines), have recently emerged as a promising biomimetic material, particularly due to their robust secondary structure and resistance to denaturation. We describe comparative near-edge x-ray absorption fine structure (NEXAFS) spectroscopy studies of aqueous sarcosine, the simplest peptoid, and alanine, its peptide isomer, interpreted by density functional theory calculations. The sarcosine nitrogen K-edge spectrum is blue-shifted with respect to that of alanine, in agreement with our calculations; we conclude that this shift results primarily from the methyl group substitution on the nitrogen ofmore »« less
Full Text Available

Similar Records

Title: Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy

Citation Formats

The Structure around the Nitrite Ion in Concentrated Aqueous Solutions journal, August 1992

Generalized Gradient Approximation Made Simple journal, October 1996

On the hydration and hydrolysis of carbon dioxide journal, October 2011

Molecular Dynamics Simulations of the Solution−Air Interface of Aqueous Sodium Nitrate journal, April 2007

Cation-cation contact pairing in water: Guanidinium journal, July 2013

Nitrite complexes of uranium and thorium journal, January 2013

X-ray and neutron diffraction studies on concentrated aqueous solutions of sodium nitrate and silver nitrate journal, July 1989

Specific Ion Effects at the Air/Water Interface journal, April 2006

Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker journal, December 2007

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

The solvation of Na + in water: First-principles simulations journal, September 2000

A comparative study of the hydration of Na+ and K+ with refined polarizable model potentials journal, April 2003

pH Dependence of the Electronic Structure of Glycine journal, March 2005

Symmetry Breaking and Hydration Structure of Carbonate and Nitrate in Aqueous Solutions: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics journal, November 2011

On NO3−–H2O interactions in aqueous solutions and at interfaces journal, February 2006

Hydration structure of salt solutions from ab initio molecular dynamics journal, January 2013

Comparison of simple potential functions for simulating liquid water journal, July 1983

X-Ray Absorption Spectra of Water from First Principles Calculations journal, May 2006

Formation of Molecular Bromine from the Reaction of Ozone with Deliquesced NaBr Aerosol: Evidence for Interface Chemistry journal, December 2004

Investigation of volatile liquid surfaces by synchrotron x-ray spectroscopy of liquid microjets journal, March 2004

Strong surface adsorption of aqueous sodium nitrite as an ion pair journal, January 2012

Revisiting the total ion yield x-ray absorption spectra of liquid water microjets journal, April 2008

Too much of a good thing journal, April 2011

Atomistic simulation of ion solvation in water explains surface preference of halides journal, April 2011

X-ray diffraction study of aqueous zinc(II) nitrate journal, January 1982

An IR study of the hydration of perchlorate, nitrate, iodide, bromide, chloride and sulfate anions in aqueous solution journal, October 1991

The hydration structure of aqueous carbonic acid from X-ray absorption spectroscopy journal, October 2014

Reaction of NO 2 with Zn and ZnO: Photoemission, XANES, and Density Functional Studies on the Formation of NO 3 journal, January 2000

Spatial Distribution of Nitrate and Nitrite Anions at the Liquid/Vapor Interface of Aqueous Solutions journal, June 2009

Photodetachment and theoretical study of free and water-solvated nitrate anions, NO3−(H2O)n (n=0–6) journal, January 2002

p H-dependent x-ray absorption spectra of aqueous boron oxides journal, April 2011

Activity and osmotic coefficients of aqueous alkali metal nitrites journal, July 1981

Observation of nitrate ions at the air/water interface by UV-second harmonic generation journal, December 2007

X-ray Spectroscopy of Liquid Water Microjets journal, May 2001

On NO − 3 –H 2 O interactions in aqueous solutions journal, February 1978

Existence of two forms of nitrate ion in dilute aqueous solutions. Thermodynamic parameters of interconversion journal, January 2003

Optimization of parameters for semiempirical methods I. Method journal, March 1989

The nitrate–nitrite–nitric oxide pathway in physiology and therapeutics journal, February 2008

Water Interfaces, Solvation, and Spectroscopy journal, April 2013

Structure and dynamics of hydrated ions journal, May 1993

Hydration properties determining the reactivity of nitrite in aqueous solution journal, January 2014

Enhanced surface photochemistry in chloride–nitrate ion mixtures journal, January 2008

Activity coefficients of sodium, potassium, and nitrate ions in aqueous solutions of NaNO3, KNO3, and NaNO3+KNO3 at 25�C journal, October 1996

Neutron and X–ray scattering studies of hydration in aqueous solutions journal, August 2001

VMD: Visual molecular dynamics journal, February 1996

The Structure around the Nitrite Ion in Concentrated Aqueous Solutions
journal, August 1992

Generalized Gradient Approximation Made Simple
journal, October 1996

On the hydration and hydrolysis of carbon dioxide
journal, October 2011

Molecular Dynamics Simulations of the Solution−Air Interface of Aqueous Sodium Nitrate
journal, April 2007

Cation-cation contact pairing in water: Guanidinium
journal, July 2013

Nitrite complexes of uranium and thorium
journal, January 2013

X-ray and neutron diffraction studies on concentrated aqueous solutions of sodium nitrate and silver nitrate
journal, July 1989

Specific Ion Effects at the Air/Water Interface
journal, April 2006

Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker
journal, December 2007

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

The solvation of Na ⁺ in water: First-principles simulations
journal, September 2000

A comparative study of the hydration of Na+ and K+ with refined polarizable model potentials
journal, April 2003

pH Dependence of the Electronic Structure of Glycine
journal, March 2005

Symmetry Breaking and Hydration Structure of Carbonate and Nitrate in Aqueous Solutions: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics
journal, November 2011

On NO3−–H2O interactions in aqueous solutions and at interfaces
journal, February 2006

Hydration structure of salt solutions from ab initio molecular dynamics
journal, January 2013

Comparison of simple potential functions for simulating liquid water
journal, July 1983

X-Ray Absorption Spectra of Water from First Principles Calculations
journal, May 2006

Formation of Molecular Bromine from the Reaction of Ozone with Deliquesced NaBr Aerosol: Evidence for Interface Chemistry
journal, December 2004

Investigation of volatile liquid surfaces by synchrotron x-ray spectroscopy of liquid microjets
journal, March 2004

Strong surface adsorption of aqueous sodium nitrite as an ion pair
journal, January 2012

Revisiting the total ion yield x-ray absorption spectra of liquid water microjets
journal, April 2008

Too much of a good thing
journal, April 2011

Atomistic simulation of ion solvation in water explains surface preference of halides
journal, April 2011

X-ray diffraction study of aqueous zinc(II) nitrate
journal, January 1982

An IR study of the hydration of perchlorate, nitrate, iodide, bromide, chloride and sulfate anions in aqueous solution
journal, October 1991

The hydration structure of aqueous carbonic acid from X-ray absorption spectroscopy
journal, October 2014

Reaction of NO ₂ with Zn and ZnO: Photoemission, XANES, and Density Functional Studies on the Formation of NO ₃
journal, January 2000

Spatial Distribution of Nitrate and Nitrite Anions at the Liquid/Vapor Interface of Aqueous Solutions
journal, June 2009

Photodetachment and theoretical study of free and water-solvated nitrate anions, NO3−(H2O)n (n=0–6)
journal, January 2002

p H-dependent x-ray absorption spectra of aqueous boron oxides
journal, April 2011

Activity and osmotic coefficients of aqueous alkali metal nitrites
journal, July 1981

Observation of nitrate ions at the air/water interface by UV-second harmonic generation
journal, December 2007

X-ray Spectroscopy of Liquid Water Microjets
journal, May 2001

On NO ⁻ ₃ –H ₂ O interactions in aqueous solutions
journal, February 1978

Existence of two forms of nitrate ion in dilute aqueous solutions. Thermodynamic parameters of interconversion
journal, January 2003

Optimization of parameters for semiempirical methods I. Method
journal, March 1989

The nitrate–nitrite–nitric oxide pathway in physiology and therapeutics
journal, February 2008

Water Interfaces, Solvation, and Spectroscopy
journal, April 2013

Structure and dynamics of hydrated ions
journal, May 1993

Hydration properties determining the reactivity of nitrite in aqueous solution
journal, January 2014

Enhanced surface photochemistry in chloride–nitrate ion mixtures
journal, January 2008

Activity coefficients of sodium, potassium, and nitrate ions in aqueous solutions of NaNO3, KNO3, and NaNO3+KNO3 at 25�C
journal, October 1996

Neutron and X–ray scattering studies of hydration in aqueous solutions
journal, August 2001

VMD: Visual molecular dynamics
journal, February 1996