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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

Reticular Frameworks

C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

Publication Details

  • Authors: M. C. Simons, M. A. Ortuño, V. Bernales, C. A. Gaggioli, C. J. Cramer, A. Bhan, and L. Gagliardi
  • Publication Number: 292
  • Year: 2018
  • Journal: ACS Catal.
External Link

M. C. Simons, M. A. Ortuño, V. Bernales, C. A. Gaggioli, C. J. Cramer, A. Bhan, and L. Gagliardi, C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level, ACS Catal., 2018, 8, 2864–2869. DOI: 10.1021/acscatal.8b00012

Catalysis Reticular Frameworks

Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization

Publication Details

  • Authors: J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar
  • Publication Number: 291
  • Year: 2018
  • Journal: J. Catal.
External Link

J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar, Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization, J. Catal., 2018, 360, 160–167. DOI: 10.1016/j.jcat.2017.12.007

Electronic Structure - Modeling Properties

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4

Publication Details

  • Authors: P. Sharma, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 290
  • Year: 2018
  • Journal: J. Chem. Phys.
External Link

P. Sharma, D. G. Truhlar, and L. Gagliardi, Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4, J. Chem. Phys., 2018, 148, 124305. DOI: 10.1063/1.5021185

Catalysis Reticular Frameworks

Structure and Dynamics of Zr6O8 Metal–Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction

Publication Details

  • Authors: D. Yang, M. A. Ortuno, V. Bernales, C. J. Cramer, L. Gagliardi, and B. C. Gates
  • Publication Number: 289
  • Year: 2018
  • Journal: J. Am. Chem. Soc.
External Link

D. Yang, M. A. Ortuno, V. Bernales, C. J. Cramer, L. Gagliardi, and B. C. Gates, Structure and Dynamics of Zr6O8 Metal–Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction, J. Am. Chem. Soc., 2018, 140, 3751–3759. DOI: 10.1021/jacs.7b13330

Electronic Structure - Modeling Properties

Excitation Spectra of Retinal by Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: S. S. Dong, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 288
  • Year: 2018
  • Journal: Phys. Chem. Chem. Phys.
External Link

S. S. Dong, L. Gagliardi, and D. G. Truhlar, Excitation Spectra of Retinal by Multiconfiguration Pair-Density Functional Theory, Phys. Chem. Chem. Phys., 2018, 20, 7265–7276. DOI: 10.1039/C7CP07275A

Electronic Structure - Modeling Properties

MC-PDFT can calculate singlet–triplet splittings of organic diradicals

Publication Details

  • Authors: S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 287
  • Year: 2018
  • Journal: J. Chem. Phys.
External Link

S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi, MC-PDFT can calculate singlet–triplet splittings of organic diradicals, J. Chem. Phys., 2018, 148, 064108. DOI: 10.1063/1.5017132

Electronic Structure - Modeling Properties

Transition States of Spin-Forbidden Reactions

Publication Details

  • Authors: B. Yang, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 286
  • Year: 2018
  • Journal: Phys. Chem. Chem. Phys.
External Link

B. Yang, L. Gagliardi, and D. G. Truhlar, Transition States of Spin-Forbidden Reactions, Phys. Chem. Chem. Phys., 2018, 20, 4129–4136. DOI: 10.1039/C7CP07227A

Electronic Structure - Methods

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: P. Sharma, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 285
  • Year: 2018
  • Journal: J. Chem. Theory Comput.
External Link

P. Sharma, D. G. Truhlar, and L. Gagliardi, Active Space Dependence in Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2018, 14, 660–669. DOI: 10.1021/acs.jctc.7b01052

Catalysis Classical Simulations Reticular Frameworks

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

Publication Details

  • Authors: V. Bernales, M. A. Ortuño, D. G. Truhlar, C. J. Cramer, and L. Gagliardi
  • Publication Number: 284
  • Year: 2018
  • Journal: ACS Cent. Sci.
External Link

V. Bernales, M. A. Ortuño, D. G. Truhlar, C. J. Cramer, and L. Gagliardi, Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis, ACS Cent. Sci., 2018, 4, 5–19. DOI: 10.1021/acscentsci.7b00500

Catalysis Reticular Frameworks

Combined Quantum Mechanical and Molecular Mechanical Method for Metal-Organic Frameworks: Proton Topologies of NU-1000

Publication Details

  • Authors: X.-P. Wu, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 283
  • Year: 2018
  • Journal: Phys. Chem. Chem. Phys.
External Link

X.-P. Wu, D. G. Truhlar, and L. Gagliardi , Combined Quantum Mechanical and Molecular Mechanical Method for Metal-Organic Frameworks: Proton Topologies of NU-1000, Phys. Chem. Chem. Phys., 2018, 20, 1778–1786. DOI: 10.1039/C7CP06751H

Electronic Structure - Modeling Properties

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Publication Details

  • Authors: A. M. Sand, C. E. Hoyer, K. Sharkas, K. M. Kidder, R. Lindh, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 282
  • Year: 2018
  • Journal: J. Chem. Theory Comput.
External Link

A. M. Sand, C. E. Hoyer, K. Sharkas, K. M. Kidder, R. Lindh, D. G. Truhlar, and L. Gagliardi, Analytic Gradients for Complete Active Space Pair-Density Functional Theory, J. Chem. Theory Comput., 2018, 14, 126–138. DOI: 10.1021/acs.jctc.7b00967

Electronic Structure - Modeling Properties

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

Publication Details

  • Authors: K. Sharkas, L. Gagliardi , and D. G. Truhlar
  • Publication Number: 281
  • Year: 2017
  • Journal: J. Phys. Chem. A
External Link

K. Sharkas, L. Gagliardi , and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe, J. Phys. Chem. A, 2017, 121, 9392–9400. DOI: 10.1021/acs.jpca.7b09779

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN

Publication Details

  • Authors: J. J. Bao, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 280
  • Year: 2017
  • Journal: Phys. Chem. Chem. Phys.
External Link

J. J. Bao, L. Gagliardi, and D. G. Truhlar, Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN, Phys. Chem. Chem. Phys., 2017, 19, 30089–30096. DOI: 10.1039/C7CP05156E

Electronic Structure - Modeling Properties

Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error

Publication Details

  • Authors: J. L. Bao, Y. Wang, X. He, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 279
  • Year: 2017
  • Journal: J. Phys. Chem. Lett.
External Link

J. L. Bao, Y. Wang, X. He, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error, J. Phys. Chem. Lett., 2017, 8, 5616–5620. DOI: 10.1021/acs.jpclett.7b02705

Electronic Structure - Modeling Properties

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

Publication Details

  • Authors: K. D. Vogiatzis, D. Ma, J. Olsen, L. Gagliardi, and W. A. de Jong
  • Publication Number: 278
  • Year: 2017
  • Journal: J. Chem. Phys.
External Link

K. D. Vogiatzis, D. Ma, J. Olsen, L. Gagliardi, and W. A. de Jong, Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations, J. Chem. Phys., 2017, 147, 184111. DOI: 10.1063/1.4989858

Electronic Structure - Modeling Properties

Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

Publication Details

  • Authors: S. J. Stoneburner, J. Shen, A. O. Ajala, P. Piecuch, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 277
  • Year: 2017
  • Journal: J. Chem. Phys.
External Link

S. J. Stoneburner, J. Shen, A. O. Ajala, P. Piecuch, D. G. Truhlar, and L. Gagliardi, Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data, J. Chem. Phys., 2017, 147, 164120. DOI: 10.1063/1.4998256

Catalysis Electronic Structure - Modeling Properties Reticular Frameworks Photochemistry, Spectroscopy, Dynamics

Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation

Publication Details

  • Authors: K. D. Vogiatzis, G. Li, E. J. M. Hensen, L. Gagliardi, and E. A. Pidko
  • Publication Number: 276
  • Year: 2017
  • Journal: J. Phys. Chem. C
External Link

K. D. Vogiatzis, G. Li, E. J. M. Hensen, L. Gagliardi, and E. A. Pidko, Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation, J. Phys. Chem. C, 2017, 121, 22295–22302. DOI: 10.1021/acs.jpcc.7b08714

Catalysis Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

A Bimetallic Nickel–Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride

Publication Details

  • Authors: R. C. Cammarota, M. V. Vollmer, J. Xie, J. Ye, J. C. Linehan, S. A. Burgess, A. M. Appel, L. Gagliardi, and C. C. Lu
  • Publication Number: 275
  • Year: 2017
  • Journal: J. Am. Chem. Soc.
External Link

R. C. Cammarota, M. V. Vollmer, J. Xie, J. Ye, J. C. Linehan, S. A. Burgess, A. M. Appel, L. Gagliardi, and C. C. Lu, A Bimetallic Nickel–Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride, J. Am. Chem. Soc., 2017, 139, 14244–14250. DOI: 10.1021/jacs.7b07911

Catalysis Reticular Frameworks Photochemistry, Spectroscopy, Dynamics

Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization

Publication Details

  • Authors: V. Bernales, D. Yang, J. Yu, G. Gümüşlü, C. J. Cramer, B.C. Gates, and L. Gagliardi
  • Publication Number: 274
  • Year: 2017
  • Journal: ACS Appl. Mater. Interfaces
External Link

V. Bernales, D. Yang, J. Yu, G. Gümüşlü, C. J. Cramer, B.C. Gates, and L. Gagliardi, Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization, ACS Appl. Mater. Interfaces, 2017, 9, 33511–33520. DOI: 10.1021/acsami.7b03858

Catalysis Reticular Frameworks Photochemistry, Spectroscopy, Dynamics

Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization

Publication Details

  • Authors: J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar
  • Publication Number: 273
  • Year: 2017
  • Journal: J. Catal.
External Link

J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar, Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization, J. Catal., 2017, 354, 278–286. DOI: 10.1016/j.jcat.2017.08.011

Classical Simulations Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

Publication Details

  • Authors: S. Ghosh, A. Andersen, L. Gagliardi, C. Cramer, and N. Govind
  • Publication Number: 272
  • Year: 2017
  • Journal: J. Chem. Theory Comput.
External Link

S. Ghosh, A. Andersen, L. Gagliardi, C. Cramer, and N. Govind, Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians, J. Chem. Theory Comput., 2017, 13, 4410–4420. DOI: 10.1021/acs.jctc.7b00618

Actinides Photochemistry, Spectroscopy, Dynamics

Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions

Publication Details

  • Authors: N. H. Anderson, J. Xie, D. Ray, M. Zeller, L. Gagliardi, and S. C. Bart
  • Publication Number: 271
  • Year: 2017
  • Journal: Nat. Chem.
External Link

N. H. Anderson, J. Xie, D. Ray, M. Zeller, L. Gagliardi, and S. C. Bart, Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions, Nat. Chem., 2017, 9, 850–855. DOI: 10.1038/nchem.2767

Catalysis Reticular Frameworks Photochemistry, Spectroscopy, Dynamics

Tuning the properties of metal–organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium

Publication Details

  • Authors: D. Yang, M. R. Momeni, H. Demir, D. R. Pahls, M. Rimoldi, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, B. C. Gates, and L. Gagliardi
  • Publication Number: 270
  • Year: 2017
  • Journal: Faraday Discuss.
External Link

D. Yang, M. R. Momeni, H. Demir, D. R. Pahls, M. Rimoldi, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, B. C. Gates, and L. Gagliardi, Tuning the properties of metal–organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium, Faraday Discuss., 2017, 201, 195–206. DOI: 10.1039/C7FD00031F

Catalysis Reticular Frameworks Photochemistry, Spectroscopy, Dynamics

Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation

Publication Details

  • Authors: D. R. Pahls, M. A. Ortuño, P. H. Winegar, C. J. Cramer, and L. Gagliardi
  • Publication Number: 269
  • Year: 2017
  • Journal: Inorg. Chem.
External Link

D. R. Pahls, M. A. Ortuño, P. H. Winegar, C. J. Cramer, and L. Gagliardi, Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation, Inorg. Chem., 2017, 56, 8739–8743. DOI: 10.1021/acs.inorgchem.7b01334

Catalysis Reticular Frameworks

Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

Publication Details

  • Authors: A. E. Platero-Prats, A. B. League, V. Bernales, J. Ye, L. C. Gallington, A. Vjunov, N. M. Schweitzer, Z. Li, J. Zheng, B.L. Mehdi, A.J. Stevens, A. Dohnalkova, M. Balasubramanian, O.K. Farha, J. T. Hupp, N. D. Browning, J. L. Fulton, D. M. Camaioni, J. A. Lercher, D. G. Truhlar, L. Gagliardi, C. J. Cramer, and K. W. Chapman
  • Publication Number: 268
  • Year: 2017
  • Journal: J. Am. Chem. Soc.
External Link

A. E. Platero-Prats, A. B. League, V. Bernales, J. Ye, L. C. Gallington, A. Vjunov, N. M. Schweitzer, Z. Li, J. Zheng, B.L. Mehdi, A.J. Stevens, A. Dohnalkova, M. Balasubramanian, O.K. Farha, J. T. Hupp, N. D. Browning, J. L. Fulton, D. M. Camaioni, J. A. Lercher, D. G. Truhlar, L. Gagliardi, C. J. Cramer, and K. W. Chapman, Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires, J. Am. Chem. Soc., 2017, 139, 10410–10418. DOI: 10.1021/jacs.7b04997

Catalysis Reticular Frameworks Photochemistry, Spectroscopy, Dynamics

Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework

Publication Details

  • Authors: T. Ikuno, J. Zheng, A. Vjunov, M. Sanchez-Sanchez, M. A. Ortuño, D.R. Pahls, J.L. Fulton, D. M. Camaioni, Z. Li, D. Ray, B.L. Mehdi, N.D. Browning, O.K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and J. A. Lercher
  • Publication Number: 267
  • Year: 2017
  • Journal: J. Am. Chem. Soc.
External Link

T. Ikuno, J. Zheng, A. Vjunov, M. Sanchez-Sanchez, M. A. Ortuño, D.R. Pahls, J.L. Fulton, D. M. Camaioni, Z. Li, D. Ray, B.L. Mehdi, N.D. Browning, O.K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and J. A. Lercher, Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework, J. Am. Chem. Soc., 2017, 139, 10294–10301. DOI: 10.1021/jacs.7b02936

Electronic Structure - Modeling Properties

On-Top Pair Density as a Measure of Left–Right Correlation in Bond Breaking

Publication Details

  • Authors: R. K. Carlson , D. G. Truhlar, and L. Gagliardi
  • Publication Number: 266
  • Year: 2017
  • Journal: J. Phys. Chem. A
External Link

R. K. Carlson , D. G. Truhlar, and L. Gagliardi, On-Top Pair Density as a Measure of Left–Right Correlation in Bond Breaking, J. Phys. Chem. A, 2017, 121, 5540–5547. DOI: 10.1021/acs.jpca.7b04259

Catalysis Reticular Frameworks

Introduction: Carbon Capture and Separation

Publication Details

  • Authors: J. G. Vitillo, B. Smit, and L. Gagliardi
  • Publication Number: 265
  • Year: 2017
  • Journal: Chem. Rev.
External Link

J. G. Vitillo, B. Smit, and L. Gagliardi, Introduction: Carbon Capture and Separation, Chem. Rev., 2017, 117, 9521–9523. DOI: 10.1021/acs.chemrev.7b00403

Catalysis Electronic Structure - Modeling Properties Reticular Frameworks

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

Publication Details

  • Authors: D. Ongari, D. Tiana, S. J. Stoneburner, L. Gagliardi, and B. Smit
  • Publication Number: 264
  • Year: 2017
  • Journal: J. Phys. Chem. C
External Link

D. Ongari, D. Tiana, S. J. Stoneburner, L. Gagliardi, and B. Smit, Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks, J. Phys. Chem. C , 2017, 121, 15135–15144. DOI: 10.1021/acs.jpcc.7b02302

Catalysis Electronic Structure - Modeling Properties Reticular Frameworks Photochemistry, Spectroscopy, Dynamics

Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

Publication Details

  • Authors: S. J. Stoneburner, V. Livermore, M. E. McGreal, D. Yu, K. D. Vogiatzis, R. Q. Snurr, and L. Gagliardi
  • Publication Number: 263
  • Year: 2017
  • Journal: J. Phys. Chem. C
External Link

S. J. Stoneburner, V. Livermore, M. E. McGreal, D. Yu, K. D. Vogiatzis, R. Q. Snurr, and L. Gagliardi, Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation, J. Phys. Chem. C , 2017, 121, 10463–10469. DOI: 10.1021/acs.jpcc.7b02685

Catalysis Electronic Structure - Modeling Properties

Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost

Publication Details

  • Authors: L. Wilbraham, P. Verma, D. G. Truhlar, L. Gagliardi, and I. Ciofini
  • Publication Number: 262
  • Year: 2017
  • Journal: J. Phys. Chem. Lett.
External Link

L. Wilbraham, P. Verma, D. G. Truhlar, L. Gagliardi, and I. Ciofini, Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost, J. Phys. Chem. Lett., 2017, 8, 2026–2030. DOI: 10.1021/acs.jpclett.7b00570

Catalysis Electronic Structure - Methods Photochemistry, Spectroscopy, Dynamics

Generalized-Active-Space Pair-Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems

Publication Details

  • Authors: S. Ghosh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 261
  • Year: 2017
  • Journal: Chem. Sci.
External Link

S. Ghosh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Generalized-Active-Space Pair-Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems, Chem. Sci., 2017, 8, 2741–2750. DOI: 10.1039/C6SC05036K

Actinides Electronic Structure - Modeling Properties

Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium

Publication Details

  • Authors: M. Spivak, K. D. Vogiatzis, C. J. Cramer, C. de Graaf, and L.Gagliardi
  • Publication Number: 260
  • Year: 2017
  • Journal: J. Phys. Chem. A
External Link

M. Spivak, K. D. Vogiatzis, C. J. Cramer, C. de Graaf, and L.Gagliardi, Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium, J. Phys. Chem. A, 2017, 121, 1726–1733. DOI: 10.1021/acs.jpca.6b10933

Catalysis Reticular Frameworks Photochemistry, Spectroscopy, Dynamics

Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid

Publication Details

  • Authors: M. Rimoldi, V. Bernales, J. Borycz, A. Vjunov, L. C. Gallington, A.E. Platero-Prats, I.S. Kim, J. L. Fulton, A. B. F. Martinson, J. A. Lercher, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha
  • Publication Number: 259
  • Year: 2017
  • Journal: Chem. Mater.
External Link

M. Rimoldi, V. Bernales, J. Borycz, A. Vjunov, L. C. Gallington, A.E. Platero-Prats, I.S. Kim, J. L. Fulton, A. B. F. Martinson, J. A. Lercher, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid, Chem. Mater., 2017, 29, 1058–1068. DOI: 10.1021/acs.chemmater.6b03880

Catalysis Electronic Structure - Modeling Properties

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

Publication Details

  • Authors: J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 258
  • Year: 2017
  • Journal: J. Chem. Theory Comput.
External Link

J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar, Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs, J. Chem. Theory Comput., 2017, 13, 616–626. DOI: 10.1021/acs.jctc.6b01102

Actinides Photochemistry, Spectroscopy, Dynamics

Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes

Publication Details

  • Authors: M. Dembowski, V. Bernales, J. Qiu, S. Hickam, G. Gaspar, L. Gagliardi, and P. C. Burns
  • Publication Number: 257
  • Year: 2017
  • Journal: Inorg. Chem.
External Link

M. Dembowski, V. Bernales, J. Qiu, S. Hickam, G. Gaspar, L. Gagliardi, and P. C. Burns, Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes, Inorg. Chem., 2017, 56, 1574–1580. DOI: 10.1021/acs.inorgchem.6b02666

Actinides Classical Simulations

Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer

Publication Details

  • Authors: K. M. Peruski, V. Bernales, M. Dembowski, H. L. Lobeck, K. L. Pellegrini, G. E. Sigmon, S. Hickam, C. M. Wallace, J. E. S. Szymanowski, E. Balboni, L. Gagliardi, and P. C. Burns
  • Publication Number: 256
  • Year: 2017
  • Journal: Inorg. Chem.
External Link

K. M. Peruski, V. Bernales, M. Dembowski, H. L. Lobeck, K. L. Pellegrini, G. E. Sigmon, S. Hickam, C. M. Wallace, J. E. S. Szymanowski, E. Balboni, L. Gagliardi, and P. C. Burns, Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer, Inorg. Chem., 2017, 56, 1333–1339. DOI: 10.1021/acs.inorgchem.6b02435

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives

Publication Details

  • Authors: W. A. Ogden, S. Ghosh, M. J. Bruzek, K. A. McGarry, L. Balhorn, V. Young Jr., L. J. Purvis, S. E. Wegwerth, Z. Zhang, N. A. Serratore, C. J. Cramer, L. Gagliardi, and C. J. Douglas
  • Publication Number: 255
  • Year: 2017
  • Journal: Cryst. Growth Des.
External Link

W. A. Ogden, S. Ghosh, M. J. Bruzek, K. A. McGarry, L. Balhorn, V. Young Jr., L. J. Purvis, S. E. Wegwerth, Z. Zhang, N. A. Serratore, C. J. Cramer, L. Gagliardi, and C. J. Douglas, Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives, Cryst. Growth Des., 2017, 17, 643–658. DOI: 10.1021/acs.cgd.6b01497

Catalysis Reticular Frameworks

Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

Publication Details

  • Authors: Z. Li, A. W. Peters, V. Bernales, M. A. Ortuño, N. M. Schweitzer, M. R. DeStefano, L. C. Gallington, A.E. Platero-Prats, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha
  • Publication Number: 254
  • Year: 2017
  • Journal: ACS Cent. Sci.
External Link

Z. Li, A. W. Peters, V. Bernales, M. A. Ortuño, N. M. Schweitzer, M. R. DeStefano, L. C. Gallington, A.E. Platero-Prats, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature, ACS Cent. Sci., 2017, 3, 31–38. DOI: 10.1021/acscentsci.6b00290

Electronic Structure - Methods

Efficient Algorithm for Multiconfiguration Pair-Density Functional Theory with Application to the Heterolytic Dissociation Energy of Ferrocene

Publication Details

  • Authors: A. M. Sand, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 253
  • Year: 2017
  • Journal: J. Chem. Phys.
External Link

A. M. Sand, D. G. Truhlar, and L. Gagliardi, Efficient Algorithm for Multiconfiguration Pair-Density Functional Theory with Application to the Heterolytic Dissociation Energy of Ferrocene, J. Chem. Phys., 2017, 146, 034101. DOI: 10.1063/1.4973709

Electronic Structure - Methods

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

Publication Details

  • Authors: L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C.E. Hoyer, and J.L. Bao
  • Publication Number: 252
  • Year: 2017
  • Journal: Acc. Chem. Res.
External Link

L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C.E. Hoyer, and J.L. Bao, Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems, Acc. Chem. Res., 2017, 50, 66–73. DOI: 10.1021/acs.accounts.6b00471

Electronic Structure - Modeling Properties

What Is the Preferred Conformation of Phosphatidylserine–Copper(II) Complexes? A Combined Theoretical and Experimental Investigation

Publication Details

  • Authors: K. Kusler, S. O. Odoh, A. Silakov, M. F. Poyton, S. Pullanchery, P. S. Cremer, and L. Gagliardi
  • Publication Number: 251
  • Year: 2016
  • Journal: J. Phys. Chem. B
External Link

K. Kusler, S. O. Odoh, A. Silakov, M. F. Poyton, S. Pullanchery, P. S. Cremer, and L. Gagliardi, What Is the Preferred Conformation of Phosphatidylserine–Copper(II) Complexes? A Combined Theoretical and Experimental Investigation, J. Phys. Chem. B, 2016, 120, 12883–12889. DOI: 10.1021/acs.jpcb.6b10675

Catalysis

Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst

Publication Details

  • Authors: C. Gimbert-Suriñach, D. Moonshiram, L. Francàs, N. Planas, V. Bernales, F. Bozoglian, A. Guda, L. Mognon, I. López, M. A. Hoque, L. Gagliardi, C. J. Cramer, and A. Llobet
  • Publication Number: 250
  • Year: 2016
  • Journal: J. Am. Chem. Soc.
External Link

C. Gimbert-Suriñach, D. Moonshiram, L. Francàs, N. Planas, V. Bernales, F. Bozoglian, A. Guda, L. Mognon, I. López, M. A. Hoque, L. Gagliardi, C. J. Cramer, and A. Llobet, Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst, J. Am. Chem. Soc., 2016, 138, 15291–15294. DOI: 10.1021/jacs.6b08532

Reticular Frameworks

Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000

Publication Details

  • Authors: D. Yang, V. Bernales, T. Islamoglu, O.K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates
  • Publication Number: 249
  • Year: 2016
  • Journal: J. Am. Chem. Soc.
External Link

D. Yang, V. Bernales, T. Islamoglu, O.K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000, J. Am. Chem. Soc., 2016, 138, 15189–15196. DOI: 10.1021/jacs.6b08273

Catalysis Reticular Frameworks

An Exceptionally Stable Metal–Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation

Publication Details

  • Authors: H. Noh, Y. Cui, A. W. Peters, D. R. Pahls, M. A. Ortuño, N. A. Vermeulen, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha
  • Publication Number: 248
  • Year: 2016
  • Journal: J. Am. Chem. Soc.
External Link

H. Noh, Y. Cui, A. W. Peters, D. R. Pahls, M. A. Ortuño, N. A. Vermeulen, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, An Exceptionally Stable Metal–Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation, J. Am. Chem. Soc., 2016, 138, 14720–14726. DOI: 10.1021/jacs.6b08898

Catalysis Reticular Frameworks

Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Publication Details

  • Authors: M. A. Ortuño, V. Bernales, L. Gagliardi, and C. J. Cramer
  • Publication Number: 247
  • Year: 2016
  • Journal: J. Phys. Chem. C
External Link

M. A. Ortuño, V. Bernales, L. Gagliardi, and C. J. Cramer, Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation, J. Phys. Chem. C, 2016, 120, 24687–24705. DOI: 10.1021/acs.jpcc.6b06381

Catalysis Reticular Frameworks

Computationally-Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization

Publication Details

  • Authors: V. Bernales, A. B. League, Z. Li, N. M. Schweitzer, A. W. Peters, R. K. Carlson, J. T. Hupp, C. J. Cramer, O. K. Farha, and L. Gagliardi
  • Publication Number: 246
  • Year: 2016
  • Journal: J. Phys. Chem. C
External Link

V. Bernales, A. B. League, Z. Li, N. M. Schweitzer, A. W. Peters, R. K. Carlson, J. T. Hupp, C. J. Cramer, O. K. Farha, and L. Gagliardi, Computationally-Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization, J. Phys. Chem. C, 2016, 120, 23576–23583. DOI: 10.1021/acs.jpcc.6b07362

Reticular Frameworks

MOF: Creating an Educational Game on Nanotechnology through Simulation-Driven Optimization

Publication Details

  • Authors: T. Chen, X. Lei, H. Demir, C.J. Cramer, L. Gagliardi, and S. J. Guy
  • Publication Number: 245
  • Year: 2016
  • Journal: MIG '16: Proceedings of the 9th International Conference on Motion in Games
External Link

T. Chen, X. Lei, H. Demir, C.J. Cramer, L. Gagliardi, and S. J. Guy, MOF: Creating an Educational Game on Nanotechnology through Simulation-Driven Optimization, MIG ’16: Proceedings of the 9th International Conference on Motion in Games, 2016, , 39–48 . DOI: 10.1145/2994258.2994267

Reticular Frameworks

A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 Via Atomic Layer Deposition

Publication Details

  • Authors: I.S. Kim, O.K. Farha, J. T. Hupp, L. Gagliardi, K. W. Chapman, C. Cramer, and A. B. F. Martinson
  • Publication Number: 244
  • Year: 2016
  • Journal: ECS Trans.
External Link

I.S. Kim, O.K. Farha, J. T. Hupp, L. Gagliardi, K. W. Chapman, C. Cramer, and A. B. F. Martinson, A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 Via Atomic Layer Deposition, ECS Trans., 2016, 75, 93–99. DOI: 10.1149/07506.0093ecst

Molecular Qubits and Magnets

Redox Pairs of Diiron and Iron–Cobalt Complexes with High-Spin Ground States

Publication Details

  • Authors: D. L. Miller, R. B. Siedschlag, L. J. Clouston, V. G. Young Jr., Y.-S. Chen, E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 243
  • Year: 2016
  • Journal: Inorg. Chem.
External Link

D. L. Miller, R. B. Siedschlag, L. J. Clouston, V. G. Young Jr., Y.-S. Chen, E. Bill, L. Gagliardi, and C. C. Lu, Redox Pairs of Diiron and Iron–Cobalt Complexes with High-Spin Ground States, Inorg. Chem., 2016, 55, 9725–9735. DOI: 10.1021/acs.inorgchem.6b01487