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Publications

The inquisitive nature of the Gagliardi group is what leads us to new discoveries, further research, and open possibilities as a result of our findings. We invite you to read our publications in peer-reviewed journals across the globe!

Found 478 Results

Classical Simulations Reticular Frameworks

CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

Publication Details

  • Authors: J. Borycz, L.-C. Lin, E. D. Bloch, J. Kim, A. L. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit, and L. Gagliardi
  • Publication Number: 178
  • Year: 2014
  • Journal: J. Phys. Chem. C
External Link

J. Borycz, L.-C. Lin, E. D. Bloch, J. Kim, A. L. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit, and L. Gagliardi, CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations, J. Phys. Chem. C, 2014, 118, 12230–12240. DOI: 10.1021/jp500313j

Catalysis

Quantum Chemical Characterization of Water Oxidation Catalysts

Publication Details

  • Authors: P. Miró, M. Z. Ertem, L. Gagliardi, and C. J. Cramer
  • Publication Number: 177
  • Year: 2014
  • Journal: Mol. Water Oxid. Catal.
External Link

P. Miró, M. Z. Ertem, L. Gagliardi, and C. J. Cramer, Quantum Chemical Characterization of Water Oxidation Catalysts, Mol. Water Oxid. Catal., 2014, , . DOI: 10.1002/9781118698648.ch12

Catalysis Electronic Structure - Methods Reticular Frameworks

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks

Publication Details

  • Authors: L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit
  • Publication Number: 176
  • Year: 2014
  • Journal: J. Chem. Theory Comput.
External Link

L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit, Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks, J. Chem. Theory Comput., 2014, 10, 1477–1488. DOI: 10.1021/ct500094w

Actinides

Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis

Publication Details

  • Authors: R. Spezia, Y. Jeanvoine, C. Beuchat, L. Gagliardi, and R. Vuilleumier
  • Publication Number: 175
  • Year: 2014
  • Journal: Phys. Chem. Chem. Phys.
External Link

R. Spezia, Y. Jeanvoine, C. Beuchat, L. Gagliardi, and R. Vuilleumier, Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis, Phys. Chem. Chem. Phys., 2014, 16, 5824–5832. DOI: 10.1039/C3CP54958E

Catalysis

Empirical and Theoretical Insights into the Structural Features and Host–Guest Chemistry of M8L4 Tube Architectures

Publication Details

  • Authors: W. Meng, A. B. League, T. K. Ronson, J. K. Clegg, W. C. Isley III, D. Semrouni, L. Gagliardi, C. J. Cramer, and J. R. Nitschke
  • Publication Number: 174
  • Year: 2014
  • Journal: J. Am. Chem. Soc.
External Link

W. Meng, A. B. League, T. K. Ronson, J. K. Clegg, W. C. Isley III, D. Semrouni, L. Gagliardi, C. J. Cramer, and J. R. Nitschke, Empirical and Theoretical Insights into the Structural Features and Host–Guest Chemistry of M8L4 Tube Architectures, J. Am. Chem. Soc., 2014, 136, 3972–3980. DOI: 10.1021/ja412964r

Electronic Structure - Modeling Properties

Molecular and electronic structure of Tc2(O2CCH3)2Cl4 studied by multiconfigurational quantum chemical methods

Publication Details

  • Authors: T. Todorova, F. Poineau, P. M. Forster, L. Gagliardi, K. R. Czerwinski, and A. P. Sattelberger
  • Publication Number: 173
  • Year: 2014
  • Journal: Polyhedron
External Link

T. Todorova, F. Poineau, P. M. Forster, L. Gagliardi, K. R. Czerwinski, and A. P. Sattelberger, Molecular and electronic structure of Tc2(O2CCH3)2Cl4 studied by multiconfigurational quantum chemical methods, Polyhedron, 2014, 70, 144–147. DOI: 10.1016/j.poly.2013.12.001

Catalysis Electronic Structure - Modeling Properties

Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt

Publication Details

  • Authors: S. J. Tereniak, R. K. Carlson, L. J. Clouston, V. G. Young, Jr., E. Bill, R. Maurice, Y.-S.Cheng, H. J. Kime L. Gagliardi, and C. C. Lu
  • Publication Number: 172
  • Year: 2014
  • Journal: J. Am. Chem. Soc.
External Link

S. J. Tereniak, R. K. Carlson, L. J. Clouston, V. G. Young, Jr., E. Bill, R. Maurice, Y.-S.Cheng, H. J. Kime L. Gagliardi, and C. C. Lu, Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt, J. Am. Chem. Soc., 2014, 136, 1842–1855. DOI: 10.1021/ja409016w

Catalysis Reticular Frameworks

Design of a Metal-Organic Framework with Enhanced Back Bonding for the Separation of N2 and CH4

Publication Details

  • Authors: K. Lee, W. C. Isley III, A. L. Dzubak, P. Verma, S. J. Stoneburner, L.-C. Lin, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 171
  • Year: 2014
  • Journal: J. Am. Chem. Soc.
External Link

K. Lee, W. C. Isley III, A. L. Dzubak, P. Verma, S. J. Stoneburner, L.-C. Lin, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Design of a Metal-Organic Framework with Enhanced Back Bonding for the Separation of N2 and CH4, J. Am. Chem. Soc., 2014, 136, 698–704. DOI: 10.1021/ja4102979

Electronic Structure - Modeling Properties

Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods

Publication Details

  • Authors: M. N. Weaver , K. M. Merz , D. Ma , H. J. Kim, and L. Gagliardi
  • Publication Number: 170
  • Year: 2013
  • Journal: J. Chem. Theory Comput.
External Link

M. N. Weaver , K. M. Merz , D. Ma , H. J. Kim, and L. Gagliardi, Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods, J. Chem. Theory Comput., 2013, 9, 5277–5285. DOI: 10.1021/ct400856g

Catalysis

Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes

Publication Details

  • Authors: T. Ono, N. Planas, P. Miró, M. Z. Ertem, E. C. Escudero-Adán, J. Benet-Buchholz, L. Gagliardi, C. J. Cramer, and A. Llobet
  • Publication Number: 169
  • Year: 2013
  • Journal: ChemCatChem
External Link

T. Ono, N. Planas, P. Miró, M. Z. Ertem, E. C. Escudero-Adán, J. Benet-Buchholz, L. Gagliardi, C. J. Cramer, and A. Llobet, Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes, ChemCatChem, 2013, 5, 3897–3903. DOI: 10.1002/cctc.201300372

Actinides Catalysis

Actinide Metallocene Hydride Chemistry: C–H Activation in Tetramethylcyclopentadienyl Ligands to Form [μ-η5-C5Me3H(CH2)-κC]2– Tuck-over Ligands in a Tetrathorium Octahydride Complex

Publication Details

  • Authors: N. A. Siladke, C. L. Webster, J. R. Walensky, M. K. Takase, J. W. Ziller, D. J. Grant, L. Gagliardi, and W J. Evans
  • Publication Number: 168
  • Year: 2013
  • Journal: Organometallics
External Link

N. A. Siladke, C. L. Webster, J. R. Walensky, M. K. Takase, J. W. Ziller, D. J. Grant, L. Gagliardi, and W J. Evans, Actinide Metallocene Hydride Chemistry: C–H Activation in Tetramethylcyclopentadienyl Ligands to Form [μ-η5-C5Me3H(CH2)-κC]2– Tuck-over Ligands in a Tetrathorium Octahydride Complex, Organometallics, 2013, 32, 6522–6531. DOI: 10.1021/om4008482

Actinides

Thorium and Uranium Carbide Cluster Cations in the Gas Phase: Similarities and Differences between Thorium and Uranium

Publication Details

  • Authors: C. C. L. Pereira, R. Maurice, A. F. Lucena, S. Hu, A. P. Gonçalves, J. Marçalo, J. K. Gibson, L. Andrews, and L. Gagliardi
  • Publication Number: 167
  • Year: 2013
  • Journal: Inorg. Chem.
External Link

C. C. L. Pereira, R. Maurice, A. F. Lucena, S. Hu, A. P. Gonçalves, J. Marçalo, J. K. Gibson, L. Andrews, and L. Gagliardi, Thorium and Uranium Carbide Cluster Cations in the Gas Phase: Similarities and Differences between Thorium and Uranium, Inorg. Chem., 2013, 52, 10968–10975. DOI: 10.1021/ic401058b

Catalysis Electronic Structure - Modeling Properties

Systematic Variation of Metal–Metal Bond Order in Metal–Chromium Complexes

Publication Details

  • Authors: L. J. Clouston, R. B. Siedschlag, P. A. Rudd, N. Planas, S. Hu, A. D. Miller, L. Gagliardi, and C. C. Lu
  • Publication Number: 166
  • Year: 2013
  • Journal: J. Am. Chem. Soc.
External Link

L. J. Clouston, R. B. Siedschlag, P. A. Rudd, N. Planas, S. Hu, A. D. Miller, L. Gagliardi, and C. C. Lu, Systematic Variation of Metal–Metal Bond Order in Metal–Chromium Complexes, J. Am. Chem. Soc., 2013, 135, 13142–13148. DOI: 10.1021/ja406506m

Catalysis Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Infrared Spectra and Electronic Structure Calculations for the NUN(NN)1–5 and NU(NN)1–6 Complexes in Solid Argon

Publication Details

  • Authors: L. Andrews, X. Wang, Y. Gong, B. Vlaisavljevich, and L. Gagliardi
  • Publication Number: 165
  • Year: 2013
  • Journal: Inorg. Chem.
External Link

L. Andrews, X. Wang, Y. Gong, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra and Electronic Structure Calculations for the NUN(NN)1–5 and NU(NN)1–6 Complexes in Solid Argon, Inorg. Chem., 2013, 52, 9989–9993. DOI: 10.1021/ic401857u

Catalysis Electronic Structure - Modeling Properties

Mixed-Valent Dicobalt and Iron–Cobalt Complexes with High-Spin Configurations and Short Metal–Metal Bonds

Publication Details

  • Authors: C. M. Zall, L. J. Clouston, V. G. Young, Jr., K. Ding, H. Jung Kim, D. Zherebetskyy, Y.-S. Chen, E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 164
  • Year: 2013
  • Journal: Inorg. Chem.
External Link

C. M. Zall, L. J. Clouston, V. G. Young, Jr., K. Ding, H. Jung Kim, D. Zherebetskyy, Y.-S. Chen, E. Bill, L. Gagliardi, and C. C. Lu, Mixed-Valent Dicobalt and Iron–Cobalt Complexes with High-Spin Configurations and Short Metal–Metal Bonds, Inorg. Chem., 2013, 52, 9216–9228. DOI: 10.1021/ic400292g

Reticular Frameworks Molecular Qubits and Magnets

Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2(dobdc)

Publication Details

  • Authors: R. Maurice, P. Verma, J. M. Zadrozny, S. Luo, J. Borycz, J. R. Long, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 163
  • Year: 2013
  • Journal: Inorg. Chem.
External Link

R. Maurice, P. Verma, J. M. Zadrozny, S. Luo, J. Borycz, J. R. Long, D. G. Truhlar, and L. Gagliardi, Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2(dobdc), Inorg. Chem., 2013, 52, 9379–9389. DOI: 10.1021/ic400953e

Electronic Structure - Methods

SplitGAS Method for Strong Correlation and the Challenging Case of Cr2

Publication Details

  • Authors: G. Li Manni, D. Ma, F. Aquilante, Francesco, J. Olsen, and L. Gagliardi
  • Publication Number: 162
  • Year: 2013
  • Journal: J. Chem. Theory Comput.
External Link

G. Li Manni, D. Ma, F. Aquilante, Francesco, J. Olsen, and L. Gagliardi, SplitGAS Method for Strong Correlation and the Challenging Case of Cr2, J. Chem. Theory Comput., 2013, 9, 3375–3384. DOI: 10.1021/ct400046n

Catalysis

Dinitrogen Activation at Iron and Cobalt Metallalumatranes

Publication Details

  • Authors: P. A. Rudd, N. Planas, E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 161
  • Year: 2013
  • Journal: Eur. J. Inorg. Chem.
External Link

P. A. Rudd, N. Planas, E. Bill, L. Gagliardi, and C. C. Lu, Dinitrogen Activation at Iron and Cobalt Metallalumatranes, Eur. J. Inorg. Chem., 2013, 2013, 3898–3906. DOI: 10.1002/ejic.201300272

Catalysis Electronic Structure - Modeling Properties

The Ligand-Based Quintuple Bond-Shortening Concept and Some of Its Limitations

Publication Details

  • Authors: A. Noor, T. Bauer, T. K. Todorova, B. Weber, L. Gagliardi, and R. Kempe
  • Publication Number: 160
  • Year: 2013
  • Journal: Chem. - Eur. J.
External Link

A. Noor, T. Bauer, T. K. Todorova, B. Weber, L. Gagliardi, and R. Kempe, The Ligand-Based Quintuple Bond-Shortening Concept and Some of Its Limitations, Chem. – Eur. J., 2013, 19, 9825–9832. DOI: 10.1002/chem.201301240

Electronic Structure - Methods Electronic Structure - Modeling Properties

Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+

Publication Details

  • Authors: D. Semrouni, W. C. Isley III, C. Clavaguera, J.-P. Dognon, C. J. Cramer, and L. Gagliardi
  • Publication Number: 159
  • Year: 2013
  • Journal: J. Chem. Theory Comput.
External Link

D. Semrouni, W. C. Isley III, C. Clavaguera, J.-P. Dognon, C. J. Cramer, and L. Gagliardi, Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+, J. Chem. Theory Comput., 2013, 9, 3062–3071. DOI: 10.1021/ct400237r

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2

Publication Details

  • Authors: A. Kovacs, I. Infante, and L. Gagliardi
  • Publication Number: 158
  • Year: 2013
  • Journal: Struct. Chem.
External Link

A. Kovacs, I. Infante, and L. Gagliardi, Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2, Struct. Chem., 2013, 24, 917–925. DOI: 10.1007/s11224-013-0251-z

Catalysis Reticular Frameworks

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework

Publication Details

  • Authors: N. Planas, A. L. Dzubak, R. Poloni, L. Lin, A. McManus, T. M. McDonald, J. B. Neaton, J. R. Long, B. Smit, and L. Gagliardi
  • Publication Number: 157
  • Year: 2013
  • Journal: J. Am. Chem. Soc.
External Link

N. Planas, A. L. Dzubak, R. Poloni, L. Lin, A. McManus, T. M. McDonald, J. B. Neaton, J. R. Long, B. Smit, and L. Gagliardi, The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework, J. Am. Chem. Soc., 2013, 135, 7402–7405. DOI: 10.1021/ja4004766

Electronic Structure - Modeling Properties

A Trigonal-Prismatic Hexanuclear Technetium(II) Bromide Cluster: Solid-State Synthesis and Crystallographic and Electronic Structure

Publication Details

  • Authors: E. Johnstone, D. Grant, F. Poineau, L. Fox, P. Forster, L. Ma, L. Gagliardi, K. Czerwinski, and A. Sattelberger
  • Publication Number: 156
  • Year: 2013
  • Journal: Inorg. Chem.
External Link

E. Johnstone, D. Grant, F. Poineau, L. Fox, P. Forster, L. Ma, L. Gagliardi, K. Czerwinski, and A. Sattelberger, A Trigonal-Prismatic Hexanuclear Technetium(II) Bromide Cluster: Solid-State Synthesis and Crystallographic and Electronic Structure, Inorg. Chem., 2013, 52, 5660–5662. DOI: 10.1021/ic400967k

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Multiple Metal–Metal Bonds in Iron–Chromium Complexes

Publication Details

  • Authors: P. A. Rudd, S. Liu, N. Planas, E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 155
  • Year: 2013
  • Journal: Angew. Chem., Int. Ed.
External Link

P. A. Rudd, S. Liu, N. Planas, E. Bill, L. Gagliardi, and C. C. Lu, Multiple Metal–Metal Bonds in Iron–Chromium Complexes, Angew. Chem., Int. Ed., 2013, 52, 4449–4452. DOI: 10.1002/anie.201208686

Actinides Electronic Structure - Modeling Properties

Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes

Publication Details

  • Authors: B. Vlaisavljevich, P. L. Diaconescu, W. L. Lukens, Jr., L. Gagliardi, and C. C. Cummins
  • Publication Number: 154
  • Year: 2013
  • Journal: Organometallics
External Link

B. Vlaisavljevich, P. L. Diaconescu, W. L. Lukens, Jr., L. Gagliardi, and C. C. Cummins, Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes, Organometallics, 2013, 32, 1341–1352. DOI: 10.1021/om3010367

Actinides Electronic Structure - Modeling Properties

Synthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side-on Cation–Cation Interactions

Publication Details

  • Authors: B. Vlaisavljevich, P. Miró, D. Ma, G. E. Sigmon, P. C. Burns, C. J. Cramer, and L. Gagliardi
  • Publication Number: 153
  • Year: 2013
  • Journal: Chem. - Eur. J.
External Link

B. Vlaisavljevich, P. Miró, D. Ma, G. E. Sigmon, P. C. Burns, C. J. Cramer, and L. Gagliardi, Synthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side-on Cation–Cation Interactions, Chem. – Eur. J., 2013, 19, 2937–2941. DOI: 10.1002/chem.201204149

Catalysis Electronic Structure - Modeling Properties

Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation

Publication Details

  • Authors: A. Quemet, P. Vitorge, A. Cimas, S. Liu, J.-Y. Salpin, C. Marsden, J. Tortajada, L. Gagliardi, R. Spezia, M.-P. Gaigeot, and R. Brennetot
  • Publication Number: 152
  • Year: 2013
  • Journal: Int. J. Mass Spectrom.
External Link

A. Quemet, P. Vitorge, A. Cimas, S. Liu, J.-Y. Salpin, C. Marsden, J. Tortajada, L. Gagliardi, R. Spezia, M.-P. Gaigeot, and R. Brennetot, Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation, Int. J. Mass Spectrom., 2013, 334, 27–37. DOI: 10.1016/j.ijms.2012.10.005

Actinides Electronic Structure - Modeling Properties

Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study

Publication Details

  • Authors: B. Vlaisavljevich, P. Miró, D. Koballa, T. K. Todorova, S. R. Daly, G. S. Girolami, C. J. Cramer, and L. Gagliardi
  • Publication Number: 151
  • Year: 2012
  • Journal: J. Phys. Chem. C
External Link

B. Vlaisavljevich, P. Miró, D. Koballa, T. K. Todorova, S. R. Daly, G. S. Girolami, C. J. Cramer, and L. Gagliardi, Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study, J. Phys. Chem. C, 2012, 116, 23194–23200. DOI: 10.1021/jp305691y

Classical Simulations Electronic Structure - Modeling Properties Reticular Frameworks

Ab initio carbon capture in open-site metal–organic frameworks

Publication Details

  • Authors: A. L. Dzubak, L.-C. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit, and L. Gagliardi
  • Publication Number: 150
  • Year: 2012
  • Journal: Nat. Chem.
External Link

A. L. Dzubak, L.-C. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit, and L. Gagliardi, Ab initio carbon capture in open-site metal–organic frameworks, Nat. Chem., 2012, 4, 810–816. DOI: 10.1038/nchem.1432

Electronic Structure - Modeling Properties

Stretch Effects Induced by Molecular Strain on Weakening σ-Bonds: Molecular Design of Long-Lived Diradicals (Biradicals)

Publication Details

  • Authors: M. Abe, H. Furunaga, D. Ma, L. Gagliardi, and G. J. Bodwell
  • Publication Number: 149
  • Year: 2012
  • Journal: J. Org. Chem.
External Link

M. Abe, H. Furunaga, D. Ma, L. Gagliardi, and G. J. Bodwell, Stretch Effects Induced by Molecular Strain on Weakening σ-Bonds: Molecular Design of Long-Lived Diradicals (Biradicals), J. Org. Chem., 2012, 77, 7612–7619. DOI: 10.1021/jo3016105

Actinides Electronic Structure - Modeling Properties

Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3[(UVIO2)2(μ-O2)]3}30– Polyoxometalate

Publication Details

  • Authors: P. Miró, J. Ling, J. Qiu, P. C. Burns, L. Gagliardi, and C. J. Cramer
  • Publication Number: 148
  • Year: 2012
  • Journal: Inorg. Chem.
External Link

P. Miró, J. Ling, J. Qiu, P. C. Burns, L. Gagliardi, and C. J. Cramer, Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3[(UVIO2)2(μ-O2)]3}30– Polyoxometalate, Inorg. Chem., 2012, 51, 8784–8790. DOI: 10.1021/ic3005536

Electronic Structure - Modeling Properties Molecular Qubits and Magnets

Low-Coordinate Iron(I) and Manganese(I) Dimers: Kinetic Stabilization of an Exceptionally Short Fe⏤Fe Multiple Bond

Publication Details

  • Authors: L. Fohlmeister, S. Liu, C. Schulten, B. Moubaraki, A. Stasch, J. D. Cashion, K. S. Murray, L. Gagliardi, and C. Jones
  • Publication Number: 147
  • Year: 2012
  • Journal: Angew. Chem., Int. Ed.
External Link

L. Fohlmeister, S. Liu, C. Schulten, B. Moubaraki, A. Stasch, J. D. Cashion, K. S. Murray, L. Gagliardi, and C. Jones, Low-Coordinate Iron(I) and Manganese(I) Dimers: Kinetic Stabilization of an Exceptionally Short Fe⏤Fe Multiple Bond, Angew. Chem., Int. Ed., 2012, 51, 8294–8298. DOI: 10.1002/anie.201203711

Catalysis Electronic Structure - Modeling Properties

Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+

Publication Details

  • Authors: L. Vigara, M. Z. Ertem, N. Planas, F. Boxoglian, N. Leidel, H. Dau, M. Haumann, L. Gagliardi, C. J. Cramer, and A. Llobet
  • Publication Number: 146
  • Year: 2012
  • Journal: Chem. Sci.
External Link

L. Vigara, M. Z. Ertem, N. Planas, F. Boxoglian, N. Leidel, H. Dau, M. Haumann, L. Gagliardi, C. J. Cramer, and A. Llobet, Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+, Chem. Sci., 2012, 3, 2576–2586. DOI: 10.1039/C2SC20399E

Actinides Electronic Structure - Modeling Properties

Synthesis of a Uranyl Persulfide Complex and Quantum Chemical Studies of Formation and Topologies of Hypothetical Uranyl Persulfide Cage Clusters

Publication Details

  • Authors: D. J. Grant, Z. Weng, L. Jouffret, P. C. Burns, and L. Gagliardi
  • Publication Number: 145
  • Year: 2012
  • Journal: Inorg. Chem.
External Link

D. J. Grant, Z. Weng, L. Jouffret, P. C. Burns, and L. Gagliardi, Synthesis of a Uranyl Persulfide Complex and Quantum Chemical Studies of Formation and Topologies of Hypothetical Uranyl Persulfide Cage Clusters, Inorg. Chem., 2012, 51, 7801–7809. DOI: 10.1021/ic3008574

Actinides Electronic Structure - Modeling Properties

Differentiating between Trivalent Lanthanides and Actinides

Publication Details

  • Authors: M. J. Polinski, D. J. Grant, S. Wang, E. V. Alekseev, J. N. Cross, E. M. Villa, W. Depmeier, L. Gagliardi, and T. E. Albrecht-Schmitt
  • Publication Number: 144
  • Year: 2012
  • Journal: J. Am. Chem. Soc.
External Link

M. J. Polinski, D. J. Grant, S. Wang, E. V. Alekseev, J. N. Cross, E. M. Villa, W. Depmeier, L. Gagliardi, and T. E. Albrecht-Schmitt, Differentiating between Trivalent Lanthanides and Actinides, J. Am. Chem. Soc., 2012, 134, 10682–10692. DOI: 10.1021/ja303804r

Actinides Electronic Structure - Modeling Properties

Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity between Plutonium and Americium

Publication Details

  • Authors: J. Diwu, D. J. Grant, S. Wang, L. Gagliardi, and T. E. Albrecht-Schmitt
  • Publication Number: 143
  • Year: 2012
  • Journal: Inorg. Chem.
External Link

J. Diwu, D. J. Grant, S. Wang, L. Gagliardi, and T. E. Albrecht-Schmitt, Periodic Trends in Lanthanide and Actinide Phosphonates: Discontinuity between Plutonium and Americium, Inorg. Chem., 2012, 51, 6906–6915. DOI: 10.1021/ic300742p

Actinides Classical Simulations Photochemistry, Spectroscopy, Dynamics

Unravelling the Hydration Structure of ThX4 (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

Publication Details

  • Authors: R. Spezia, C. Beuchat, R. Vuilleumier, P. D’Angelo, and L. Gagliardi
  • Publication Number: 142
  • Year: 2012
  • Journal: J. Phys. Chem. B
External Link

R. Spezia, C. Beuchat, R. Vuilleumier, P. D’Angelo, and L. Gagliardi, Unravelling the Hydration Structure of ThX4 (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy, J. Phys. Chem. B, 2012, 116, 6465–6475. DOI: 10.1021/jp210350b

Catalysis Electronic Structure - Modeling Properties

Quantum Chemical Characterization of the Mechanism of an Iron-based Water Oxidation Catalyst

Publication Details

  • Authors: M. Z. Ertem, L. Gagliardi, and C. J. Cramer
  • Publication Number: 141
  • Year: 2012
  • Journal: Chem. Sci.
External Link

M. Z. Ertem, L. Gagliardi, and C. J. Cramer, Quantum Chemical Characterization of the Mechanism of an Iron-based Water Oxidation Catalyst, Chem. Sci., 2012, 3, 1293–1299. DOI: 10.1039/C2SC01030E

Actinides Electronic Structure - Modeling Properties

Uranium and Thorium Hydride Complexes as Multielectron Reductants: A Combined Neutron Diffraction and Quantum Chemical Study

Publication Details

  • Authors: D. J. Grant, T. J. Stewart, R. Bau, K. A. Miller, S. A. Mason, M. Gutmann, G. J McIntyred, L. Gagliardi, and W. J. Evans
  • Publication Number: 140
  • Year: 2012
  • Journal: Inorg. Chem.
External Link

D. J. Grant, T. J. Stewart, R. Bau, K. A. Miller, S. A. Mason, M. Gutmann, G. J McIntyred, L. Gagliardi, and W. J. Evans, Uranium and Thorium Hydride Complexes as Multielectron Reductants: A Combined Neutron Diffraction and Quantum Chemical Study, Inorg. Chem., 2012, 51, 3613–3624. DOI: 10.1021/ic202503h

Electronic Structure - Modeling Properties

Multi-configurational Quantum Chemistry Studies of the Tc2X8n (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3)

Publication Details

  • Authors: F. Poineau, P. M. Forster, T. K. Todorova, L. Gagliardi, A. P. Sattelberger, and K. R. Czerwinski
  • Publication Number: 139
  • Year: 2012
  • Journal: Dalton Trans.
External Link

F. Poineau, P. M. Forster, T. K. Todorova, L. Gagliardi, A. P. Sattelberger, and K. R. Czerwinski, Multi-configurational Quantum Chemistry Studies of the Tc2X8n (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3), Dalton Trans., 2012, 41, 2869–2872. DOI: 10.1039/C2DT11952H

Actinides Electronic Structure - Methods

Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands

Publication Details

  • Authors: G. Li Manni, J. Walensky, S. J. Kraft W. P. Forrest, L. M.Perez, M. B. Hall, L. Gagliardi, and S. C. Bart
  • Publication Number: 138
  • Year: 2012
  • Journal: Inorg. Chem.
External Link

G. Li Manni, J. Walensky, S. J. Kraft W. P. Forrest, L. M.Perez, M. B. Hall, L. Gagliardi, and S. C. Bart, Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands, Inorg. Chem., 2012, 51, 2058–2064. DOI: 10.1021/ic202522w

Actinides Electronic Structure - Methods

Assessing Metal–Metal Multiple Bonds in Cr⏤Cr, Mo⏤Mo, and W⏤W Compounds and a Hypothetical U⏤U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods

Publication Details

  • Authors: G. Li Manni, A. Dzubak, A. Mulla, D. W. Brogden, J. F. Berry, and L. Gagliardi
  • Publication Number: 137
  • Year: 2012
  • Journal: Chem. - Eur. J.
External Link

G. Li Manni, A. Dzubak, A. Mulla, D. W. Brogden, J. F. Berry, and L. Gagliardi, Assessing Metal–Metal Multiple Bonds in Cr⏤Cr, Mo⏤Mo, and W⏤W Compounds and a Hypothetical U⏤U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods, Chem. – Eur. J., 2012, 18, 1737–1749. DOI: 10.1002/chem.201103096

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

A Combined Spectroscopic and Computational Study of a High-Spin S = 7/2 Diiron Complex with a Short Iron–Iron Bond

Publication Details

  • Authors: C. M. Zall, D. Zherebetskyy, A. L. Dzubak, E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 136
  • Year: 2012
  • Journal: Inorg. Chem.
External Link

C. M. Zall, D. Zherebetskyy, A. L. Dzubak, E. Bill, L. Gagliardi, and C. C. Lu, A Combined Spectroscopic and Computational Study of a High-Spin S = 7/2 Diiron Complex with a Short Iron–Iron Bond, Inorg. Chem., 2012, 51, 728–736. DOI: 10.1021/ic202384b

Electronic Structure - Modeling Properties

Metal–Alane Adducts with Zero-Valent Nickel, Cobalt, and Iron

Publication Details

  • Authors: P. Rudd, S. Liu, L. Gagliardi, V. Young, and C. C. Lu
  • Publication Number: 135
  • Year: 2011
  • Journal: J. Am. Chem. Soc.
External Link

P. Rudd, S. Liu, L. Gagliardi, V. Young, and C. C. Lu, Metal–Alane Adducts with Zero-Valent Nickel, Cobalt, and Iron, J. Am. Chem. Soc., 2011, 133, 20724–20727. DOI: 10.1021/ja2099744

Catalysis Electronic Structure - Modeling Properties

Carbon Dioxide Reduction by Mononuclear Ruthenium Polypyridyl Complexes

Publication Details

  • Authors: N. Planas, T. Ono, L. Vaquer, P. Miró, L. Gagliardi, C. J. Cramer, and A. Llobet
  • Publication Number: 134
  • Year: 2011
  • Journal: Phys. Chem. Chem. Phys.
External Link

N. Planas, T. Ono, L. Vaquer, P. Miró, L. Gagliardi, C. J. Cramer, and A. Llobet, Carbon Dioxide Reduction by Mononuclear Ruthenium Polypyridyl Complexes, Phys. Chem. Chem. Phys., 2011, 13, 19480–19484. DOI: 10.1039/C1CP22814E

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Electronic Structure of Oxidized Complexes Derived from cis-[RuII(bpy)2(H2O)2]2+ and its Photoisomerization Mechanism

Publication Details

  • Authors: N. Planas, L. Vigara, C. Cady, P. Miró, P. Huang, L. Hammarström, S. Styring, N. Leidel, H. Dau, M. Haumann, L. Gagliardi, C. J. Cramer, and A. Llobet
  • Publication Number: 133
  • Year: 2011
  • Journal: Inorg. Chem.
External Link

N. Planas, L. Vigara, C. Cady, P. Miró, P. Huang, L. Hammarström, S. Styring, N. Leidel, H. Dau, M. Haumann, L. Gagliardi, C. J. Cramer, and A. Llobet, Electronic Structure of Oxidized Complexes Derived from cis-[RuII(bpy)2(H2O)2]2+ and its Photoisomerization Mechanism, Inorg. Chem., 2011, 50, 11134–11142. DOI: 10.1021/ic201686c

Actinides Electronic Structure - Methods

The Study of Actinide Chemistry with Multiconfigurational Quantum Chemical Methods

Publication Details

  • Authors: L. Gagliardi
  • Publication Number: 132
  • Year: 2011
  • Journal: Inorg. Chem.
External Link

L. Gagliardi, The Study of Actinide Chemistry with Multiconfigurational Quantum Chemical Methods, Inorg. Chem., 2011, 111, 3302–3306. DOI: 10.1002/qua.22992

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

X-ray Absorption Spectroscopic and Computational Investigation of a Possible S···S Interaction in the [Cu3S2]3+ Core

Publication Details

  • Authors: R. Sarangi, L. Yang, S. G. Winikoff, L. Gagliardi, C. J. Cramer, W. B. Tolman, and E. I. Solomon
  • Publication Number: 131
  • Year: 2011
  • Journal: J. Am. Chem. Soc.
External Link

R. Sarangi, L. Yang, S. G. Winikoff, L. Gagliardi, C. J. Cramer, W. B. Tolman, and E. I. Solomon, X-ray Absorption Spectroscopic and Computational Investigation of a Possible S···S Interaction in the [Cu3S2]3+ Core, J. Am. Chem. Soc., 2011, 133, 17180–17191. DOI: 10.1021/ja111323m

Electronic Structure - Methods

The Generalized Active Space Concept in Multiconfigurational Self-Consistent Field Methods

Publication Details

  • Authors: D. Ma, G. Li Manni, and L. Gagliardi
  • Publication Number: 130
  • Year: 2011
  • Journal: J. Chem. Phys.
External Link

D. Ma, G. Li Manni, and L. Gagliardi, The Generalized Active Space Concept in Multiconfigurational Self-Consistent Field Methods, J. Chem. Phys., 2011, 135, 044128. DOI: 10.1063/1.3611401

Actinides

Uranium Oxo and Superoxo Cations Revealed Using Infrared Spectroscopy in the Gas Phase

Publication Details

  • Authors: A. Ricks, L. Gagliardi, and M. Duncan
  • Publication Number: 129
  • Year: 2011
  • Journal: J. Phys. Chem. Lett.
External Link

A. Ricks, L. Gagliardi, and M. Duncan, Uranium Oxo and Superoxo Cations Revealed Using Infrared Spectroscopy in the Gas Phase, J. Phys. Chem. Lett., 2011, 2, 1662–1666. DOI: 10.1021/jz2006868