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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 421 Results

Photochemistry, Spectroscopy, Dynamics

Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor–Bridge–Acceptor Systems

Publication Details

  • Authors: G. Li, N. Govind, M. A. Ratner, C. J. Cramer, and L. Gagliardi
  • Publication Number: 221
  • Year: 2015
  • Journal: J. Phys. Chem. Lett.
External Link

G. Li, N. Govind, M. A. Ratner, C. J. Cramer, and L. Gagliardi, Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor–Bridge–Acceptor Systems, J. Phys. Chem. Lett., 2015, 6, 4889–4897. DOI: 10.1021/acs.jpclett.5b02154

Electronic Structure - Modeling Properties

Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co–O–Co Unit

Publication Details

  • Authors: J. M. Stauber, E. D. Bloch, K. D. Vogiatzis, S. L. Zheng, R. G. Hadt, D. Hayes, L. X. Chen, L. Gagliardi, D. G. Nocera, and C. C. Cummins
  • Publication Number: 220
  • Year: 2015
  • Journal: J. Am. Chem. Soc.
External Link

J. M. Stauber, E. D. Bloch, K. D. Vogiatzis, S. L. Zheng, R. G. Hadt, D. Hayes, L. X. Chen, L. Gagliardi, D. G. Nocera, and C. C. Cummins, Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co–O–Co Unit, J. Am. Chem. Soc., 2015, 137, 15354–15357. DOI: 10.1021/jacs.5b09827

Electronic Structure - Modeling Properties

Influence of Copper Oxidation State on the Bonding Electronic Structure of Cobalt-Copper Complexes

Publication Details

  • Authors: R. J. Eisenhart, R. K. Carlson, L. J. Clouston, V. G. Young Jr., Y. Chen, E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 219
  • Year: 2015
  • Journal: Inorg. Chem.
External Link

R. J. Eisenhart, R. K. Carlson, L. J. Clouston, V. G. Young Jr., Y. Chen, E. Bill, L. Gagliardi, and C. C. Lu, Influence of Copper Oxidation State on the Bonding Electronic Structure of Cobalt-Copper Complexes, Inorg. Chem., 2015, 54, 11330–11338. DOI: 10.1021/acs.inorgchem.5b01950

Electronic Structure - Methods

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions

Publication Details

  • Authors: C. E. Hoyer, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 218
  • Year: 2015
  • Journal: J. Phys. Chem. Lett.
External Link

C. E. Hoyer, L. Gagliardi, and D. G. Truhlar , Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions, J. Phys. Chem. Lett., 2015, 6, 4184–4188. DOI: 10.1021/acs.jpclett.5b01888

Electronic Structure - Modeling Properties

Bimetallic Cobalt–Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation

Publication Details

  • Authors: L. J. Clouston, V. Bernales, R. K. Carlson, L. Gagliardi, and C. C. Lu
  • Publication Number: 217
  • Year: 2015
  • Journal: Inorg. Chem.
External Link

L. J. Clouston, V. Bernales, R. K. Carlson, L. Gagliardi, and C. C. Lu, Bimetallic Cobalt–Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation, Inorg. Chem., 2015, 54, 9263–9270. DOI: 10.1021/acs.inorgchem.5b00983

Electronic Structure - Modeling Properties

Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?

Publication Details

  • Authors: R. K. Carlson, S. O. Odoh, S. J. Tereniak, C. C. Lu, and L. Gagliardi
  • Publication Number: 216
  • Year: 2015
  • Journal: J. Chem. Theory Comput.
External Link

R. K. Carlson, S. O. Odoh, S. J. Tereniak, C. C. Lu, and L. Gagliardi, Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?, J. Chem. Theory Comput., 2015, 11, 4093–4101. DOI: 10.1021/acs.inorgchem.5b01163

Electronic Structure - Methods

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

Publication Details

  • Authors: R. K. Carlson, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 216
  • Year: 2015
  • Journal: J. Chem. Theory Comput.
External Link

R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–, J. Chem. Theory Comput., 2015, 11, 4077–4085. DOI: 10.1021/acs.jctc.5b00609

Classical Simulations Metal Organic Frameworks

CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks

Publication Details

  • Authors: B. Vlaisavljevich, S. Odoh, S. K. Schnell, A. L. Dzubak, K. Lee, N. Planas, J. B. Neaton, L. Gagliardi, and B. Smit
  • Publication Number: 214
  • Year: 2015
  • Journal: Chem. Sci.
External Link

B. Vlaisavljevich, S. Odoh, S. K. Schnell, A. L. Dzubak, K. Lee, N. Planas, J. B. Neaton, L. Gagliardi, and B. Smit, CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks, Chem. Sci., 2015, 6, 5177–5185. DOI: 10.1039/c5sc01828e

Electronic Structure - Methods

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

Publication Details

  • Authors: S. Ghosh, A. L. Sonnenberger, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 213
  • Year: 2015
  • Journal: J. Chem. Theory Comput.
External Link

S. Ghosh, A. L. Sonnenberger, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi , Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer, J. Chem. Theory Comput., 2015, 11, 3643–3649. DOI: 10.1021/acs.jctc.5b00456

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Pushing the Limits of Delta Bonding in Metal–Chromium Complexes with Redox Changes and Metal Swapping

Publication Details

  • Authors: R. J. Eisenhart, P. A. Rudd, N. Planas, D. W. Boyce, R. K. Carlson, W. B. Tolman, E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 212
  • Year: 2015
  • Journal: Inorg. Chem.
External Link

R. J. Eisenhart, P. A. Rudd, N. Planas, D. W. Boyce, R. K. Carlson, W. B. Tolman, E. Bill, L. Gagliardi, and C. C. Lu, Pushing the Limits of Delta Bonding in Metal–Chromium Complexes with Redox Changes and Metal Swapping , Inorg. Chem., 2015, 54, 7579–7592 . DOI: 10.1021/acs.inorgchem.5b01163

Classical Simulations Metal Organic Frameworks

Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

Publication Details

  • Authors: E. Haldoupis , J. Borycz , H. Shi , K. D. Vogiatzis , P. Bai , W. L. Queen , L. Gagliardi , and J. I. Siepmann
  • Publication Number: 211
  • Year: 2015
  • Journal: J. Phys. Chem. C
External Link

E. Haldoupis , J. Borycz , H. Shi , K. D. Vogiatzis , P. Bai , W. L. Queen , L. Gagliardi , and J. I. Siepmann, Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu), J. Phys. Chem. C, 2015, 119, 16058–16071. DOI: 10.1021/acs.jpcc.5b03700

Metal Organic Frameworks

Targeted Single-site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

Publication Details

  • Authors: I. S. Kim, J. Borycz, A. Platero-Plats, S. Tussupbayev, T. Wang, O. Farha, J. Hupp, L. Gagliardi, K. Chapman, C. J. Cramer, and A. Martinson
  • Publication Number: 210
  • Year: 2015
  • Journal: Chem. Mater.
External Link

I. S. Kim, J. Borycz, A. Platero-Plats, S. Tussupbayev, T. Wang, O. Farha, J. Hupp, L. Gagliardi, K. Chapman, C. J. Cramer, and A. Martinson, Targeted Single-site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition, Chem. Mater. , 2015, 27, 4772–4778. DOI: 10.1021/acs.chemmater.5b01560

Electronic Structure - Methods

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study

Publication Details

  • Authors: K. D. Vogiatzis, G. Li Manni, S. J. Stoneburner, D. Ma, and L. Gagliardi
  • Publication Number: 209
  • Year: 2015
  • Journal: J. Chem. Theory Comput.
External Link

K. D. Vogiatzis, G. Li Manni, S. J. Stoneburner, D. Ma, and L. Gagliardi, Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study, J. Chem. Theory Comput., 2015, 11, 3010–3021. DOI: 10.1021/acs.jctc.5b00191

Electronic Structure - Modeling Properties Metal Organic Frameworks

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

Publication Details

  • Authors: S. O. Odoh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 208
  • Year: 2015
  • Journal: Chem. Rev.
External Link

S. O. Odoh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi , Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks, Chem. Rev., 2015, 115, 6051–6111. DOI: 10.1021/cr500551h

Catalysis Metal Organic Frameworks Photochemistry, Spectroscopy, Dynamics

Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes

Publication Details

  • Authors: D. Yang, S. O. Odoh, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates
  • Publication Number: 207
  • Year: 2015
  • Journal: J. Am. Chem. Soc.
External Link

D. Yang, S. O. Odoh, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes, J. Am. Chem. Soc., 2015, 137, 7391–7396. DOI: 10.1021/jacs.5b02956

Catalysis Electronic Structure - Modeling Properties Metal Organic Frameworks

Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc)

Publication Details

  • Authors: P. Verma, K. Vogiatzis, N. Planas, J. Borycz, D. J. Xiao, J. R. Long, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 206
  • Year: 2015
  • Journal: J. Am. Chem. Soc.
External Link

P. Verma, K. Vogiatzis, N. Planas, J. Borycz, D. J. Xiao, J. R. Long, L. Gagliardi, and D. G. Truhlar, Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc), J. Am. Chem. Soc., 2015, 137, 5770–5781. DOI: 10.1021/jacs.5b00382

Actinides

Cation Templating and Electronic Structure Effects in Uranyl Cage Clusters Probed by the Isolation of Peroxide-Bridged Uranyl Dimers

Publication Details

  • Authors: J. Qiu, B. Vlaisavljevich, L. Jouffret, K. Nguyen, J. E. S. Szymanowski, L. Gagliardi, and P. C. Burns
  • Publication Number: 205
  • Year: 2015
  • Journal: Inorg. Chem.
External Link

J. Qiu, B. Vlaisavljevich, L. Jouffret, K. Nguyen, J. E. S. Szymanowski, L. Gagliardi, and P. C. Burns, Cation Templating and Electronic Structure Effects in Uranyl Cage Clusters Probed by the Isolation of Peroxide-Bridged Uranyl Dimers, Inorg. Chem., 2015, 54, 4445–4455. DOI: 10.1021/acs.inorgchem.5b00248

Catalysis

Catalytic Silylation of Dinitrogen with a Dicobalt Complex

Publication Details

  • Authors: R. B. Siedschlag, V. Bernales, K. D. Vogiatzis, N. Planas, L. J. Clouston, E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 204
  • Year: 2015
  • Journal: J. Am. Chem. Soc.
External Link

R. B. Siedschlag, V. Bernales, K. D. Vogiatzis, N. Planas, L. J. Clouston, E. Bill, L. Gagliardi, and C. C. Lu, Catalytic Silylation of Dinitrogen with a Dicobalt Complex, J. Am. Chem. Soc., 2015, 137, 4638–4641. DOI: 10.1021/acs.jctc.5b00609

Actinides

Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer

Publication Details

  • Authors: N. H. Anderson, S. O. Odoh, U. J. Williams, A. J. Lewis, G. L. Wagner, J. L. Pacheco, S. A. Kozimor, L. Gagliardi, E. J. Schelter, and S. C. Bart
  • Publication Number: 203
  • Year: 2015
  • Journal: J. Am. Chem. Soc.
External Link

N. H. Anderson, S. O. Odoh, U. J. Williams, A. J. Lewis, G. L. Wagner, J. L. Pacheco, S. A. Kozimor, L. Gagliardi, E. J. Schelter, and S. C. Bart, Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer, J. Am. Chem. Soc., 2015, 137, 4690–4700. DOI: 10.1021/ja511867a

Metal Organic Frameworks

Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks

Publication Details

  • Authors: T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocellà, F. Giordano, S. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, L. Kyuho, T. Pascal, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, and J. R. Long
  • Publication Number: 202
  • Year: 2015
  • Journal: Nature
External Link

T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocellà, F. Giordano, S. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, L. Kyuho, T. Pascal, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, and J. R. Long, Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks, Nature, 2015, 519, 303–308. DOI: 10.1038/nature14327

Actinides

Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides

Publication Details

  • Authors: A. Kovacs, R. J. M. Konings, J. K. Gibson, I. Infante, and L. Gagliardi
  • Publication Number: 200
  • Year: 2015
  • Journal: Chem. Rev.
External Link

A. Kovacs, R. J. M. Konings, J. K. Gibson, I. Infante, and L. Gagliardi, Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides, Chem. Rev., 2015, 115, 1725–1759. DOI: 10.1021/cr500426s

Electronic Structure - Methods

Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

Publication Details

  • Authors: R. K. Carlson, G. Li Manni, A. L. Sonnenberger, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 199
  • Year: 2015
  • Journal: J. Chem. Theory Comput.
External Link

R. K. Carlson, G. Li Manni, A. L. Sonnenberger, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics, J. Chem. Theory Comput., 2015, 11, 82–90. DOI: 10.1021/ct5008235

Classical Simulations

AMOEBA Force Field Parameterization of the Azabenzenes

Publication Details

  • Authors: D. Semrouni, C. J. Cramer, and L. Gagliardi
  • Publication Number: 198
  • Year: 2015
  • Journal: Theor. Chem. Acc.
External Link

D. Semrouni, C. J. Cramer, and L. Gagliardi, AMOEBA Force Field Parameterization of the Azabenzenes, Theor. Chem. Acc., 2015, 134, 1590. DOI: 10.1007/s00214-014-1590-6

Catalysis Electronic Structure - Modeling Properties

Synthesis and Redox Reactivity of a Phosphine-ligated Dichromium Paddlewheel

Publication Details

  • Authors: R. J. Eisenhart, R. K. Carlson, K. M. Boyl, L. Gagliardi, and C. C. Lu
  • Publication Number: 197
  • Year: 2015
  • Journal: Inorg. Chim. Acta.
External Link

R. J. Eisenhart, R. K. Carlson, K. M. Boyl, L. Gagliardi, and C. C. Lu, Synthesis and Redox Reactivity of a Phosphine-ligated Dichromium Paddlewheel, Inorg. Chim. Acta. , 2015, 424, 336–344. DOI: 10.1016/j.ica.2014.10.013

Actinides

UO22+ Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity

Publication Details

  • Authors: S. O. Odoh, G. Bondarevsky, J. Karpus, Q. Cui, C. He, R. Spezia, and L. Gagliardi
  • Publication Number: 196
  • Year: 2014
  • Journal: J. Am. Chem. Soc.
External Link

S. O. Odoh, G. Bondarevsky, J. Karpus, Q. Cui, C. He, R. Spezia, and L. Gagliardi, UO22+ Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity, J. Am. Chem. Soc., 2014, 136, 17484–17494. DOI: 10.1021/ja5087563

Electronic Structure - Modeling Properties

Controversial electronic structures and energies of Fe2, Fe+2, and Fe-2 resolved by RASPT2 calculations

Publication Details

  • Authors: C. Hoyer, G. Li Manni, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 195
  • Year: 2014
  • Journal: J. Chem. Phys.
External Link

C. Hoyer, G. Li Manni, D. G. Truhlar, and L. Gagliardi, Controversial electronic structures and energies of Fe2, Fe+2, and Fe-2 resolved by RASPT2 calculations, J. Chem. Phys., 2014, 141, 204309. DOI: 10.1063/1.4901718

Electronic Structure - Modeling Properties

Preferential Location of Germanium in the UTL and IPC-2a Zeolites

Publication Details

  • Authors: S. O. Odoh, M. W. Deem, and L. Gagliardi
  • Publication Number: 194
  • Year: 2014
  • Journal: J. Phys. Chem. C
External Link

S. O. Odoh, M. W. Deem, and L. Gagliardi, Preferential Location of Germanium in the UTL and IPC-2a Zeolites, J. Phys. Chem. C, 2014, 118, 26939–26946. DOI: 10.1021/jp510495w

Electronic Structure - Modeling Properties

Hopping Transport and Rectifying Behavior in Long Donor-Acceptor Molecular Wires

Publication Details

  • Authors: L. Luo, L. Balhorn, B. Vlaisavljevich, D. Ma, L. Gagliardi, and D. C. Frisbie
  • Publication Number: 193
  • Year: 2014
  • Journal: J. Phys. Chem. C
External Link

L. Luo, L. Balhorn, B. Vlaisavljevich, D. Ma, L. Gagliardi, and D. C. Frisbie, Hopping Transport and Rectifying Behavior in Long Donor-Acceptor Molecular Wires, J. Phys. Chem. C, 2014, 118, 26485–26497. DOI: 10.1021/jp507044n

Metal Organic Frameworks

Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000

Publication Details

  • Authors: N. Planas, J. E. Mondloch, S. Tussupbayev, J. Borycz, L. Gagliardi, J. T. Hupp, O. K. Farha, and C. J. Cramer
  • Publication Number: 192
  • Year: 2014
  • Journal: J. Phys. Chem. Lett.
External Link

N. Planas, J. E. Mondloch, S. Tussupbayev, J. Borycz, L. Gagliardi, J. T. Hupp, O. K. Farha, and C. J. Cramer, Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000, J. Phys. Chem. Lett., 2014, 5, 3716–3723. DOI: 10.1021/jz501899j

Electronic Structure - Modeling Properties

Pyrene-Edged FeII4L6 Cages Adaptively Reconfigure during Guest Binding

Publication Details

  • Authors: T. K. Ronson, A. B. League, L. Gagliardi, C. J. Cramer, and J. R. Nitschke
  • Publication Number: 191
  • Year: 2014
  • Journal: J. Am. Chem. Soc.
External Link

T. K. Ronson, A. B. League, L. Gagliardi, C. J. Cramer, and J. R. Nitschke, Pyrene-Edged FeII4L6 Cages Adaptively Reconfigure during Guest Binding, J. Am. Chem. Soc., 2014, 136, 15615–15624. DOI: 10.1021/ja507617h

Actinides Classical Simulations

Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Application

Publication Details

  • Authors: P. Miró, B. Vlaisavljevich, A. Dzubak, S. Hu., P. C. Burns, C. J. Cramer, R. Spezia, and L. Gagliardi
  • Publication Number: 190
  • Year: 2014
  • Journal: J. Phys. Chem. C
External Link

P. Miró, B. Vlaisavljevich, A. Dzubak, S. Hu., P. C. Burns, C. J. Cramer, R. Spezia, and L. Gagliardi, Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Application, J. Phys. Chem. C, 2014, 118, 24730–24740. DOI: 10.1021/jp504147s

Actinides

Harnessing redox activity for the formation of uranium tris(imido) compounds

Publication Details

  • Authors: N. H. Anderson, S. O. Odoh, Y. Yao, U. J. Williams, B. A. Schaefer, J. J. Kiernicki, A. J. Lewis, M. D. Goshert, P. E. Fanwick, E. J. Schelter, J. R. Walensky, L. Gagliardi, and S. C. Bart
  • Publication Number: 189
  • Year: 2014
  • Journal: Nat. Chem.
External Link

N. H. Anderson, S. O. Odoh, Y. Yao, U. J. Williams, B. A. Schaefer, J. J. Kiernicki, A. J. Lewis, M. D. Goshert, P. E. Fanwick, E. J. Schelter, J. R. Walensky, L. Gagliardi, and S. C. Bart, Harnessing redox activity for the formation of uranium tris(imido) compounds, Nat. Chem., 2014, 6, 919–926. DOI: 10.1038/nchem.2009

Electronic Structure - Methods

Diabatization Based on the Dipole and Quadrupole: The DQ Method

Publication Details

  • Authors: C. E. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 188
  • Year: 2014
  • Journal: J. Chem. Phys.
External Link

C. E. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar, Diabatization Based on the Dipole and Quadrupole: The DQ Method, J. Chem. Phys., 2014, 141, 144104. DOI: 10.1063/1.4894472

Catalysis

A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds

Publication Details

  • Authors: J. Hicks, C. E. Hoyer, B. Moubaraki, G. Li Manni, E. Carter, D. M. Murphy, K. S. Murray, L. Gagliardi, and C. Jones
  • Publication Number: 187
  • Year: 2014
  • Journal: J. Am. Chem. Soc.
External Link

J. Hicks, C. E. Hoyer, B. Moubaraki, G. Li Manni, E. Carter, D. M. Murphy, K. S. Murray, L. Gagliardi, and C. Jones, A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds, J. Am. Chem. Soc., 2014, 136, 5283–5286. DOI: 10.1021/ja5021348

Catalysis Electronic Structure - Modeling Properties

Oxidative Stretching of Metal–Metal Bonds to Their Limits

Publication Details

  • Authors: D. W. Brogden, Y. Turov, M. Nippe, G. Li Manni, E. A. Hillard, R. Clérac, L. Gagliardi, and J. F. Berry
  • Publication Number: 187
  • Year: 2014
  • Journal: Inorg. Chem.
External Link

D. W. Brogden, Y. Turov, M. Nippe, G. Li Manni, E. A. Hillard, R. Clérac, L. Gagliardi, and J. F. Berry, Oxidative Stretching of Metal–Metal Bonds to Their Limits, Inorg. Chem., 2014, 53, 4777–4790. DOI: 10.1021/ic5007204

Actinides Electronic Structure - Modeling Properties

Unusual structure, bonding and properties in a californium borate

Publication Details

  • Authors: M. J. Polinski, E. B. Garner, III, R. Maurice, N. Planas, J. T. Stritzinger, T. G.Parker, J. N. Cross, T. D. Green, E. V. Alekseev, S. M. Van Cleve, W. Depmeier, L. Gagliardi, M. Shatruk, K. L. Knappenberger, G. Liu, S. Skanthakumar, L. Soderholm, D. A. Dixon, and T. E. Albrecht-Schmitt
  • Publication Number: 186
  • Year: 2014
  • Journal: Nat. Chem.
External Link

M. J. Polinski, E. B. Garner, III, R. Maurice, N. Planas, J. T. Stritzinger, T. G.Parker, J. N. Cross, T. D. Green, E. V. Alekseev, S. M. Van Cleve, W. Depmeier, L. Gagliardi, M. Shatruk, K. L. Knappenberger, G. Liu, S. Skanthakumar, L. Soderholm, D. A. Dixon, and T. E. Albrecht-Schmitt, Unusual structure, bonding and properties in a californium borate, Nat. Chem., 2014, 6, 387–392. DOI: 10.1038/nchem.1896

Electronic Structure - Methods

Multi-Configuration Pair-Density Functional Theory

Publication Details

  • Authors: G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 185
  • Year: 2014
  • Journal: J. Chem. Theory Comput.
External Link

G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi, Multi-Configuration Pair-Density Functional Theory, J. Chem. Theory Comput., 2014, 10, 3669–3680. DOI: 10.1021/ct500483t

Metal Organic Frameworks

Are Zr6-based MOFs Water Stable? Linker Hydrolysis vs. Capillary-Force-Driven Channel Collapse

Publication Details

  • Authors: J. E. Mondloch, M.J. Katz, N. Planas, D. Semrouni, L. Gagliardi, J. Hupp, and O. K. Farha
  • Publication Number: 184
  • Year: 2014
  • Journal: Chem. Commun.
External Link

J. E. Mondloch, M.J. Katz, N. Planas, D. Semrouni, L. Gagliardi, J. Hupp, and O. K. Farha, Are Zr6-based MOFs Water Stable? Linker Hydrolysis vs. Capillary-Force-Driven Channel Collapse, Chem. Commun., 2014, 50, 8944–8946. DOI: 10.1039/C4CC02401J

Metal Organic Frameworks

Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations

Publication Details

  • Authors: E. D. Bloch, M. R. Hudson, J. A. Mason, S. Chavan, V. Crocellà, J. D. Howe, K. Lee, A. L. Dzubak, W. L. Queen, J. M. Zadrozny, S. J. Geier, L.-C. Lin, L. Gagliardi, B. Smit, J. B. Neaton, S. Bordiga, C. M. Brown, and J. R. Long
  • Publication Number: 183
  • Year: 2014
  • Journal: J. Am. Chem. Soc.
External Link

E. D. Bloch, M. R. Hudson, J. A. Mason, S. Chavan, V. Crocellà, J. D. Howe, K. Lee, A. L. Dzubak, W. L. Queen, J. M. Zadrozny, S. J. Geier, L.-C. Lin, L. Gagliardi, B. Smit, J. B. Neaton, S. Bordiga, C. M. Brown, and J. R. Long, Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations, J. Am. Chem. Soc., 2014, 136, 10752–10761. DOI: 10.1021/ja505318p

Actinides Photochemistry, Spectroscopy, Dynamics

Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon and Nitrogen

Publication Details

  • Authors: L. Andrews, X. Wang, Y. Gong, G. Kushto, B. Vlaisavljevich, and L. Gagliardi
  • Publication Number: 182
  • Year: 2014
  • Journal: J. Phys. Chem. A
External Link

L. Andrews, X. Wang, Y. Gong, G. Kushto, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon and Nitrogen, J. Phys. Chem. A, 2014, 118, 5289–5303. DOI: 10.1021/jp501637j

Electronic Structure - Methods

Preface for the Forum on Insights into Spectroscopy and Reactivity from Electronic Structure Theory

Publication Details

  • Authors: L. Gagliardi and E. Solomon
  • Publication Number: 181
  • Year: 2014
  • Journal: Inorg. Chem.
External Link

L. Gagliardi and E. Solomon, Preface for the Forum on Insights into Spectroscopy and Reactivity from Electronic Structure Theory, Inorg. Chem., 2014, 53, 6357–6360. DOI: 10.1021/ic5013654

Catalysis Metal Organic Frameworks

Oxidation of Ethane to Ethanol by N2O in a Metal–Organic Framework with Coordinatively Unsaturated Iron(II) Sites

Publication Details

  • Authors: D. J. Xiao, E. D. Bloch, J. A. Mason, W. L. Queen, M. R. Hudson, N. Planas, J. Borycz, A. L. Dzubak, P. Verma, K. Lee, F. Bonino, V. Crocellà, J. Yano, S. Bordiga, D. G. Truhlar, L. Gagliardi, C. M. Brown, and J. R. Long
  • Publication Number: 180
  • Year: 2014
  • Journal: Nat. Chem.
External Link

D. J. Xiao, E. D. Bloch, J. A. Mason, W. L. Queen, M. R. Hudson, N. Planas, J. Borycz, A. L. Dzubak, P. Verma, K. Lee, F. Bonino, V. Crocellà, J. Yano, S. Bordiga, D. G. Truhlar, L. Gagliardi, C. M. Brown, and J. R. Long, Oxidation of Ethane to Ethanol by N2O in a Metal–Organic Framework with Coordinatively Unsaturated Iron(II) Sites, Nat. Chem., 2014, 6, 590–595. DOI: 10.1038/nchem.1956

Electronic Structure - Modeling Properties

Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems

Publication Details

  • Authors: W. C. Isley III, S. Zarra, R. K. Carlson, R. A. Bilbeisi, T. K. Ronson, J. R. Nitschke, L. Gagliardi, and C. J. Cramer
  • Publication Number: 179
  • Year: 2014
  • Journal: Phys. Chem. Chem. Phys.
External Link

W. C. Isley III, S. Zarra, R. K. Carlson, R. A. Bilbeisi, T. K. Ronson, J. R. Nitschke, L. Gagliardi, and C. J. Cramer, Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems, Phys. Chem. Chem. Phys., 2014, 16, 10620–10628. DOI: 10.1039/C4CP01478B

Classical Simulations Metal Organic 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 Metal Organic 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