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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 442 Results

Catalysis Reticular Frameworks

Installing Heterobimetallic Cobalt–Aluminum Single Sites on a Metal Organic Framework Support

Publication Details

  • Authors: A. B. Thompson, D. R. Pahls, V. Bernales, L. C. Gallington, C. D. Malonzo, T. Webber, S.J. Tereniak, T. C. Wang, S. P. Desai, Z. Li, I. S. Kim, L. Gagliardi, R. L. Penn, K. W. Chapman, A. Stein, O. K. Farha, J. T. Hupp, A. B. F. Martinson∥, and C C. Lu
  • Publication Number: 242
  • Year: 2016
  • Journal: Chem. Mater.
External Link

A. B. Thompson, D. R. Pahls, V. Bernales, L. C. Gallington, C. D. Malonzo, T. Webber, S.J. Tereniak, T. C. Wang, S. P. Desai, Z. Li, I. S. Kim, L. Gagliardi, R. L. Penn, K. W. Chapman, A. Stein, O. K. Farha, J. T. Hupp, A. B. F. Martinson∥, and C C. Lu, Installing Heterobimetallic Cobalt–Aluminum Single Sites on a Metal Organic Framework Support, Chem. Mater., 2016, 28, 6753–6762. DOI: 10.1021/acs.chemmater.6b03244

Electronic Structure - Methods

Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals

Publication Details

  • Authors: J. L. Bao, A. Sand, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 241
  • Year: 2016
  • Journal: J. Chem. Theory Comput.
External Link

J. L. Bao, A. Sand, L. Gagliardi, and D. G. Truhlar, Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals, J. Chem. Theory Comput., 2016, 12, 4274–4283. DOI: 10.1021/acs.jctc.6b00569

Catalysis Reticular Frameworks

Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

Publication Details

  • Authors: K. D. Vogiatzis, E. Haldoupis, D. J. Xiao, J. R. Long, J. I. Siepmann, and L. Gagliardi
  • Publication Number: 240
  • Year: 2016
  • Journal: J. Phys. Chem. C
External Link

K. D. Vogiatzis, E. Haldoupis, D. J. Xiao, J. R. Long, J. I. Siepmann, and L. Gagliardi, Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis, J. Phys. Chem. C, 2016, 120, 18707–18712. DOI: 10.1021/acs.jpcc.6b07115

Electronic Structure - Methods

Second Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions

Publication Details

  • Authors: D. Ma, G. Li Manni, J. Olsen, and L. Gagliardi
  • Publication Number: 239
  • Year: 2016
  • Journal: J. Chem. Theory Comput.
External Link

D. Ma, G. Li Manni, J. Olsen, and L. Gagliardi, Second Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions, J. Chem. Theory Comput., 2016, 12, 3208–3213. DOI: 10.1021/acs.jctc.6b00382

Electronic Structure - Modeling Properties

Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands

Publication Details

  • Authors: P. L. Dunn, R. K. Carlson, L. Gagliardi, and I. Tonks
  • Publication Number: 238
  • Year: 2016
  • Journal: Dalton Trans.
External Link

P. L. Dunn, R. K. Carlson, L. Gagliardi, and I. Tonks, Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands, Dalton Trans., 2016, 45, 9892–9901. DOI: 10.1039/C6DT00431H

Classical Simulations Reticular Frameworks

CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

Publication Details

  • Authors: J. Borycz, D. Tiana, E. Haldoupis, J. C. Sung, O. K. Farha, J. I. Siepmann, and L. Gagliardi
  • Publication Number: 237
  • Year: 2016
  • Journal: J. Phys. Chem. C
External Link

J. Borycz, D. Tiana, E. Haldoupis, J. C. Sung, O. K. Farha, J. I. Siepmann, and L. Gagliardi, CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba), J. Phys. Chem. C, 2016, 120, 12819–12830 . DOI: 10.1021/acs.jpcc.6b02235

Reticular Frameworks

Selective, Tunable O2 Binding in Cobalt(II)−Triazolate/Pyrazolate Metal−Organic Frameworks

Publication Details

  • Authors: D. J. Xiao, M. I. Gonzalez, L. E. Darago, K. D. Vogiatzis, E. Haldoupis, L. Gagliardi, and J. R. Long
  • Publication Number: 236
  • Year: 2016
  • Journal: J. Am. Chem. Soc.
External Link

D. J. Xiao, M. I. Gonzalez, L. E. Darago, K. D. Vogiatzis, E. Haldoupis, L. Gagliardi, and J. R. Long, Selective, Tunable O2 Binding in Cobalt(II)−Triazolate/Pyrazolate Metal−Organic Frameworks, J. Am. Chem. Soc., 2016, 138, 7161–7170. DOI: 10.1021/jacs.6b03680

Reticular Frameworks

Unprecedented selectivity in molecular recognition of carbohydrates by a metal–organic framework

Publication Details

  • Authors: M. Yabushita, P. Li, V. Bernales, H. Kobayashi, A. Fukuoka, L. Gagliardi, O.K. Farha, and A. Katz
  • Publication Number: 235
  • Year: 2016
  • Journal: Chem. Commun.
External Link

M. Yabushita, P. Li, V. Bernales, H. Kobayashi, A. Fukuoka, L. Gagliardi, O.K. Farha, and A. Katz, Unprecedented selectivity in molecular recognition of carbohydrates by a metal–organic framework, Chem. Commun., 2016, 52, 7094–7097. DOI: 10.1039/C6CC03266D

Electronic Structure - Methods

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications

Publication Details

  • Authors: C. E. Hoyer, K. Parker, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 234
  • Year: 2016
  • Journal: J. Chem. Phys.
External Link

C. E. Hoyer, K. Parker, L. Gagliardi, and D. G. Truhlar, The DQ and DQΦ electronic structure diabatization methods: Validation for general applications, J. Chem. Phys., 2016, 144, 194101. DOI: 10.1063/1.4948728

Reticular Frameworks Molecular Qubits and Magnets

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O

Publication Details

  • Authors: J. Borycz, J. Paier, P. Verma, L. E. Darago, D. J. Xiao, D. G. Truhlar, J. R. Long, and L. Gagliardi
  • Publication Number: 233
  • Year: 2016
  • Journal: Inorg. Chem.
External Link

J. Borycz, J. Paier, P. Verma, L. E. Darago, D. J. Xiao, D. G. Truhlar, J. R. Long, and L. Gagliardi, Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O, Inorg. Chem., 2016, 55, 4924–4934. DOI: 10.1021/acs.inorgchem.6b00467

Electronic Structure - Modeling Properties

Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling

Publication Details

  • Authors: D. Taherinia, C. E. Smith, S. Ghosh, S. O. Odoh, L. Balhorn, L. Gagliardi, C. J. Cramer, and C. D. Frisbie
  • Publication Number: 232
  • Year: 2016
  • Journal: ACS Nano
External Link

D. Taherinia, C. E. Smith, S. Ghosh, S. O. Odoh, L. Balhorn, L. Gagliardi, C. J. Cramer, and C. D. Frisbie, Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling, ACS Nano, 2016, 10, 4372–4383. DOI: 10.1021/acsnano.5b08126

Actinides

Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U2O7

Publication Details

  • Authors: S. O. Odoh, J. Shamblin, C. A. Colla, S. Hickam, H. L. Lobeck, R. A. K. Lopez, T. Olds, J. E. S. Szymanowski, G. E. Sigmon, J. Neuefeind, W. H. Casey, M. Lang, L. Gagliardi, and P. C. Burns
  • Publication Number: 231
  • Year: 2016
  • Journal: Inorg. Chem.
External Link

S. O. Odoh, J. Shamblin, C. A. Colla, S. Hickam, H. L. Lobeck, R. A. K. Lopez, T. Olds, J. E. S. Szymanowski, G. E. Sigmon, J. Neuefeind, W. H. Casey, M. Lang, L. Gagliardi, and P. C. Burns, Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U2O7, Inorg. Chem., 2016, 55, 3541–3546. DOI: 10.1021/acs.inorgchem.6b00017

Catalysis Reticular Frameworks

Thermal Stabilization of Metal–Organic Framework-Derived Single-Site Catalytic Clusters Through Nanocasting

Publication Details

  • Authors: C. D. Malonzo, S. M. Shaker, L. Ren, S. D. Prinslow, A. E. Platero-Prats, L. C. Gallington, J. Borycz, A. B. Thompson, T. C. Wang, O. K. Farha, J. T. Hupp, C. C. Lu, K. W. Chapman, J. C. Myers, R. L. Penn, L. Gagliardi, M. Tsapatsis, and A. Stein
  • Publication Number: 230
  • Year: 2016
  • Journal: J. Am. Chem. Soc.
External Link

C. D. Malonzo, S. M. Shaker, L. Ren, S. D. Prinslow, A. E. Platero-Prats, L. C. Gallington, J. Borycz, A. B. Thompson, T. C. Wang, O. K. Farha, J. T. Hupp, C. C. Lu, K. W. Chapman, J. C. Myers, R. L. Penn, L. Gagliardi, M. Tsapatsis, and A. Stein, Thermal Stabilization of Metal–Organic Framework-Derived Single-Site Catalytic Clusters Through Nanocasting, J. Am. Chem. Soc., 2016, 138, 2739–2748. DOI: 10.1021/jacs.5b12688

Electronic Structure - Methods

Separated-pair approximation and separated-pair pair-density functional theory

Publication Details

  • Authors: S. O. Odoh, G. L. Manni, R. K. Carlson, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 229
  • Year: 2016
  • Journal: Chem. Sci.
External Link

S. O. Odoh, G. L. Manni, R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Separated-pair approximation and separated-pair pair-density functional theory, Chem. Sci., 2016, 7, 2399–2413. DOI: 10.1039/C5SC03321G

Catalysis Reticular Frameworks

Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework

Publication Details

  • Authors: Z. Li, N. M. Schweitzer, A. B. League, V. Bernales, A. W. Peters, A. B. Getsoian, T. C. Wang, J. T. Miller, A. Vjunov, J. L. Fulton, J. A. Lercher, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha
  • Publication Number: 228
  • Year: 2016
  • Journal: J. Am. Chem. Soc.
External Link

Z. Li, N. M. Schweitzer, A. B. League, V. Bernales, A. W. Peters, A. B. Getsoian, T. C. Wang, J. T. Miller, A. Vjunov, J. L. Fulton, J. A. Lercher, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework, J. Am. Chem. Soc., 2016, 138, 1977–1982. DOI: 10.1021/jacs.5b12515

Electronic Structure - Methods

MOLCAS 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table

Publication Details

  • Authors: F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. F. Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. L. Manni, H. Lischka, D. Ma, P. Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, and R. Lindh
  • Publication Number: 227
  • Year: 2016
  • Journal: J. Comp. Chem.
External Link

F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. F. Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. L. Manni, H. Lischka, D. Ma, P. Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, and R. Lindh, MOLCAS 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table, J. Comp. Chem., 2016, 37, 506–541. DOI: 10.1002/jcc.24221

Electronic Structure - Methods

Multiconfiguration Pair-Density Functional Theory is as Acccurate as CASPT2 for Electronic Excitation

Publication Details

  • Authors: C. E. Hoyer, S. Ghosh, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 226
  • Year: 2016
  • Journal: J. Phys. Chem. Lett.
External Link

C. E. Hoyer, S. Ghosh, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory is as Acccurate as CASPT2 for Electronic Excitation, J. Phys. Chem. Lett., 2016, 7, 586–591. DOI: 10.1021/acs.jpclett.5b02773

Catalysis Reticular Frameworks

Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

Publication Details

  • Authors: D. Yang, S. O. Odoh, J. Borycz, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates
  • Publication Number: 225
  • Year: 2016
  • Journal: ACS Catal.
External Link

D. Yang, S. O. Odoh, J. Borycz, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts, ACS Catal., 2016, 6, 235–247. DOI: 10.1021/acscatal.5b02243

Catalysis Reticular Frameworks

Single-Site Organozirconium Catalyst Embedded in a Metal–Organic Framework

Publication Details

  • Authors: R. C. Klet, S. Tussupbayev, J. Borycz, J. R. Gallagher, M. M. Stalzer, J. T. Miller, L. Gagliardi, J. T. Hupp, T. J. Marks, C. J. Cramer, M. Delferro, and O. K. Farha
  • Publication Number: 224
  • Year: 2015
  • Journal: J. Am. Chem. Soc.
External Link

R. C. Klet, S. Tussupbayev, J. Borycz, J. R. Gallagher, M. M. Stalzer, J. T. Miller, L. Gagliardi, J. T. Hupp, T. J. Marks, C. J. Cramer, M. Delferro, and O. K. Farha , Single-Site Organozirconium Catalyst Embedded in a Metal–Organic Framework, J. Am. Chem. Soc., 2015, 137, 15680–15683. DOI: 10.1021/jacs.5b11350

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Length Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires

Publication Details

  • Authors: C. E. Smith, S. O. Odoh, S. Ghosh, L. Gagliardi, C. J. Cramer, and C. D. Frisbie
  • Publication Number: 223
  • Year: 2015
  • Journal: J. Am. Chem. Soc.
External Link

C. E. Smith, S. O. Odoh, S. Ghosh, L. Gagliardi, C. J. Cramer, and C. D. Frisbie, Length Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires , J. Am. Chem. Soc., 2015, 137, 15732–15741. DOI: 10.1021/jacs.5b07400

Electronic Structure - Modeling Properties

Heterobimetallic Complexes that Bond Vanadium to Iron, Cobalt, and Nickel

Publication Details

  • Authors: L. J. Clouston, V. Bernales, R. C. Cammarota, R. K. Carlson, E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 222
  • Year: 2015
  • Journal: Inorg. Chem.
External Link

L. J. Clouston, V. Bernales, R. C. Cammarota, R. K. Carlson, E. Bill, L. Gagliardi, and C. C. Lu, Heterobimetallic Complexes that Bond Vanadium to Iron, Cobalt, and Nickel, Inorg. Chem., 2015, 54, 11559–11679. DOI: 10.1021/acs.inorgchem.5b01631

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: 215
  • 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 Reticular 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 Reticular 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

Reticular 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 Reticular 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 Reticular 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 Reticular 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

Reticular 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: 201
  • 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: 200
  • 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: 199
  • 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: 198
  • 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: 197
  • 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: 196
  • 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: 195
  • 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: 194
  • 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

Reticular 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: 193
  • 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