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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

Electronic Structure - Modeling Properties

A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics

Publication Details

  • Authors: S. Ghosh, J. C. Asher, L. Gagliardi, C. J. Cramer, and N. Govind
  • Publication Number: 324
  • Year: 2019
  • Journal: J. Chem. Phys.
External Link

S. Ghosh, J. C. Asher, L. Gagliardi, C. J. Cramer, and N. Govind, A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics, J. Chem. Phys., 2019, 150, 104103. DOI: 10.1063/1.5061746

Metal Organic Frameworks

Tuning the properties of Zr6O8 nodes in the metal organic framework UiO-66 by selection of node-bound ligands and linkers

Publication Details

  • Authors: R. Wei, C. A. Gaggioli, G. Li, T. Islamoglu, Z. Zhang, P. Yu, O. K. Farha, C. J. Cramer, L. Gagliardi, D. Yang, and B. C. Gates
  • Publication Number: 323
  • Year: 2019
  • Journal: Chem. Mater.
External Link

R. Wei, C. A. Gaggioli, G. Li, T. Islamoglu, Z. Zhang, P. Yu, O. K. Farha, C. J. Cramer, L. Gagliardi, D. Yang, and B. C. Gates, Tuning the properties of Zr6O8 nodes in the metal organic framework UiO-66 by selection of node-bound ligands and linkers, Chem. Mater., 2019, 31, 1655–1663. DOI: 10.1021/acs.chemmater.8b05037

Electronic Structure - Methods

Assessment of MC-PDFT excitation energies for a set of QM/MM models of rhodopsins

Publication Details

  • Authors: M. del Carmen Marín, L. De Vico, S. S. Dong, L. Gagliardi, D. G. Truhlar, and M. Olivucci
  • Publication Number: 322
  • Year: 2019
  • Journal: J. Chem. Theory Comput.
External Link

M. del Carmen Marín, L. De Vico, S. S. Dong, L. Gagliardi, D. G. Truhlar, and M. Olivucci, Assessment of MC-PDFT excitation energies for a set of QM/MM models of rhodopsins, J. Chem. Theory Comput., 2019, 15, 1915–1923. DOI: 10.1021/acs.jctc.8b01069

Electronic Structure - Methods

Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory

Publication Details

  • Authors: J. J. Bao, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 321
  • Year: 2019
  • Journal: J. Phys. Chem. Lett.
External Link

J. J. Bao, L. Gagliardi, and D. G. Truhlar, Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory, J. Phys. Chem. Lett., 2019, 10, 799–805. DOI: 10.1021/acs.jpclett.8b03846

Electronic Structure - Methods

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes

Publication Details

  • Authors: P. Sharma, V. Bernales, S. Knecht, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 320
  • Year: 2019
  • Journal: Chem. Sci.
External Link

P. Sharma, V. Bernales, S. Knecht, D. G. Truhlar, and L. Gagliardi, Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes, Chem. Sci., 2019, 10, 1716–1723. DOI: 10.1039/C8SC03569E

Actinides

Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides

Publication Details

  • Authors: S. S. Galley, S. A. Pattenaude, C. A. Gaggioli, Y. Qiao, J. M. Sperling, M. Zeller, S. Pakhira, J. L. Mendoza-Cortes, E. J. Schelter, T. E. Albrecht-Schmitt, L. Gagliardi, and S. C. Bart
  • Publication Number: 319
  • Year: 2019
  • Journal: J. Am. Chem. Soc.
External Link

S. S. Galley, S. A. Pattenaude, C. A. Gaggioli, Y. Qiao, J. M. Sperling, M. Zeller, S. Pakhira, J. L. Mendoza-Cortes, E. J. Schelter, T. E. Albrecht-Schmitt, L. Gagliardi, and S. C. Bart, Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides, J. Am. Chem. Soc., 2019, 141, 2356–2366. DOI: 10.1021/jacs.8b10251

Electronic Structure - Methods

Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method

Publication Details

  • Authors: M. R. Hermes and L. Gagliardi
  • Publication Number: 318
  • Year: 2019
  • Journal: J. Chem. Theory Comput.
External Link

M. R. Hermes and L. Gagliardi, Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method, J. Chem. Theory Comput., 2019, 15, 972–986. DOI: 10.1021/acs.jctc.8b01009

Metal Organic Frameworks

Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

Publication Details

  • Authors: X.-P. Wu, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 317
  • Year: 2019
  • Journal: J. Chem. Phys.
External Link

X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts, J. Chem. Phys., 2019, 150, 41701. DOI: 10.1063/1.5043538

Electronic Structure - Methods

Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: P. Sharma, V. Bernales, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 316
  • Year: 2019
  • Journal: J. Phys. Chem. Lett.
External Link

P. Sharma, V. Bernales, D. G. Truhlar, and L. Gagliardi, Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory, J. Phys. Chem. Lett., 2019, 10, 75–81. DOI: 10.1021/acs.jpclett.8b03277

Catalysis Metal Organic Frameworks

Well-Defined Rhodium–Gallium Catalytic Sites in a Metal–Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes

Publication Details

  • Authors: S. P. Desai, J. Ye, J. Zheng, M. S. Ferrandon, T. E. Webber, A. E. Platero-Prats, J. Duan, P. Garcia-Holley, D. M. Camaioni, K. W. Chapman, M. Delferro, O. K. Farha, J. L. Fulton, L. Gagliardi, J. A. Lercher, R. L. Penn, A. Stein, and C. C. Lu
  • Publication Number: 315
  • Year: 2018
  • Journal: J. Am. Chem. Soc.
External Link

S. P. Desai, J. Ye, J. Zheng, M. S. Ferrandon, T. E. Webber, A. E. Platero-Prats, J. Duan, P. Garcia-Holley, D. M. Camaioni, K. W. Chapman, M. Delferro, O. K. Farha, J. L. Fulton, L. Gagliardi, J. A. Lercher, R. L. Penn, A. Stein, and C. C. Lu, Well-Defined Rhodium–Gallium Catalytic Sites in a Metal–Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes, J. Am. Chem. Soc., 2018, 140, 15309–15318. DOI: 10.1021/jacs.8b08550

Metal Organic Frameworks

From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal–Organic Frameworks

Publication Details

  • Authors: T. Islamoglu, D. Ray, P. Li, M. B. Majewski, I. Akpinar, X. Zhang, C. J. Cramer, L. Gagliardi, and O. K. Farha
  • Publication Number: 314
  • Year: 2018
  • Journal: Inorg. Chem.
External Link

T. Islamoglu, D. Ray, P. Li, M. B. Majewski, I. Akpinar, X. Zhang, C. J. Cramer, L. Gagliardi, and O. K. Farha, From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal–Organic Frameworks, Inorg. Chem., 2018, 57, 13246–13251. DOI: 10.1021/acs.inorgchem.8b01748

Electronic Structure - Methods

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

Publication Details

  • Authors: S. J. Stoneburner and L. Gagliardi
  • Publication Number: 313
  • Year: 2018
  • Journal: J. Phys. Chem. C
External Link

S. J. Stoneburner and L. Gagliardi, Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening, J. Phys. Chem. C, 2018, 122, 22345–22351. DOI: 10.1021/acs.jpcc.8b03599

Catalysis Metal Organic Frameworks

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

Publication Details

  • Authors: J. Liu, J. Ye, Z. Li, K.-i. Otake , Y. Liao, A. W. Peters, H. Noh, D. G. Truhlar, L. Gagliardi, C. J. Cramer, O. K. Farha, and J. T. Hupp
  • Publication Number: 312
  • Year: 2018
  • Journal: J. Am. Chem. Soc.
External Link

J. Liu, J. Ye, Z. Li, K.-i. Otake , Y. Liao, A. W. Peters, H. Noh, D. G. Truhlar, L. Gagliardi, C. J. Cramer, O. K. Farha, and J. T. Hupp, Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization, J. Am. Chem. Soc., 2018, 140, 11174–11178. DOI: 10.1021/jacs.8b06006

Catalysis

Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene

Publication Details

  • Authors: S. Pellizzeri, M. Barona, P. Miro, P. Liao, L. Gagliardi, R. Q. Snurr, and R. B. Getman
  • Publication Number: 311
  • Year: 2018
  • Journal: Catal. Today
External Link

S. Pellizzeri, M. Barona, P. Miro, P. Liao, L. Gagliardi, R. Q. Snurr, and R. B. Getman, Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene, Catal. Today, 2018, 312, 149–157. DOI: 10.1016/j.cattod.2018.02.024

Electronic Structure - Methods

Combining Wave Function Methods with Density Functional Theory for Excited State

Publication Details

  • Authors: S. Ghosh, P. Verma, C. J. Cramer, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 310
  • Year: 2018
  • Journal: Chem. Rev.
External Link

S. Ghosh, P. Verma, C. J. Cramer, L. Gagliardi, and D. G. Truhlar, Combining Wave Function Methods with Density Functional Theory for Excited State, Chem. Rev., 2018, 118, 7249–7292. DOI: 10.1021/acs.chemrev.8b00193

Molecular Qubits and Magnets

Theoretical Investigation of Plutonium-Based Single-Molecule Magnets

Publication Details

  • Authors: C. A. Gaggioli and L. Gagliardi
  • Publication Number: 309
  • Year: 2018
  • Journal: Inorg. Chem.
External Link

C. A. Gaggioli and L. Gagliardi, Theoretical Investigation of Plutonium-Based Single-Molecule Magnets, Inorg. Chem., 2018, 57, 8098–8105. DOI: 10.1021/acs.inorgchem.8b00170

Electronic Structure - Methods

State-interaction pair-density functional theory

Publication Details

  • Authors: A. M. Sand, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 308
  • Year: 2018
  • Journal: J. Chem. Phys.
External Link

A. M. Sand, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi, State-interaction pair-density functional theory, J. Chem. Phys., 2018, 149, 024106. DOI: 10.1063/1.5036727

Electronic Structure - Modeling Properties

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2

Publication Details

  • Authors: M. S. Oakley, J. J. Bao, M. Klobukowski, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 307
  • Year: 2018
  • Journal: J. Phys. Chem. A
External Link

M. S. Oakley, J. J. Bao, M. Klobukowski, D. G. Truhlar, and L. Gagliardi, Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2, J. Phys. Chem. A, 2018, 122, 5742–5749. DOI: 10.1021/acs.jpca.7b12366

Catalysis Metal Organic Frameworks

Cerium Metal-Organic Framework for Photocatalysis

Publication Details

  • Authors: X.-P. Wu, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 306
  • Year: 2018
  • Journal: J. Am. Chem. Soc.
External Link

X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Cerium Metal-Organic Framework for Photocatalysis, J. Am. Chem. Soc., 2018, 140, 7904–7912. DOI: 10.1021/jacs.8b03613

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Formal Nickelate(−I) Complexes Supported by Group 13 Ions

Publication Details

  • Authors: M. Vollmer, J. Xie, R. Cammarota, V. Young Jr., E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 305
  • Year: 2018
  • Journal: Angew. Chem., Int. Ed.
External Link

M. Vollmer, J. Xie, R. Cammarota, V. Young Jr., E. Bill, L. Gagliardi, and C. C. Lu, Formal Nickelate(−I) Complexes Supported by Group 13 Ions, Angew. Chem., Int. Ed., 2018, 57, 7815–7819. DOI: 10.1002/anie.201803356

Catalysis

Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT

Publication Details

  • Authors: D. Presti , D. G. Truhlar, and L. Gagliardi
  • Publication Number: 301
  • Year: 2018
  • Journal: J. Phys. Chem. C
External Link

D. Presti , D. G. Truhlar, and L. Gagliardi, Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT, J. Phys. Chem. C, 2018, 122, 12061–12070. DOI: 10.1021/acs.jpcc.8b01844

Classical Simulations Electronic Structure - Methods

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

Publication Details

  • Authors: X.-P. Wu, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 300
  • Year: 2018
  • Journal: Molecules
External Link

X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms, Molecules, 2018, 23, 1309. DOI: 10.3390/molecules23061309

Catalysis

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

Publication Details

  • Authors: J. Ye, R. C. Cammarota, J. Xie, M. V. Vollmer, D. G. Truhlar, C. J. Cramer, C. C. Lu, and L. Gagliardi
  • Publication Number: 299
  • Year: 2018
  • Journal: ACS Catal.
External Link

J. Ye, R. C. Cammarota, J. Xie, M. V. Vollmer, D. G. Truhlar, C. J. Cramer, C. C. Lu, and L. Gagliardi, Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation, ACS Catal., 2018, 8, 4955–4968. DOI: 10.1021/acscatal.8b00803

Electronic Structure - Modeling Properties

Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings

Publication Details

  • Authors: A. J. Wooles, D. P. Mills, F. Tuna, E. J. L. McInnes, G. T. W. Law, A. J. Fuller, F. Kremer, M. Ridgway, W. Lewis, L. Gagliardi, B. Vlaisavljevich, and S. T. Liddle
  • Publication Number: 298
  • Year: 2018
  • Journal: Nat. Commun.
External Link

A. J. Wooles, D. P. Mills, F. Tuna, E. J. L. McInnes, G. T. W. Law, A. J. Fuller, F. Kremer, M. Ridgway, W. Lewis, L. Gagliardi, B. Vlaisavljevich, and S. T. Liddle, Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings, Nat. Commun., 2018, 9, 2097. DOI: 10.1038/s41467-018-04560-7

Electronic Structure - Modeling Properties

Resolving Confined 7Li Dynamics of Uranyl Peroxide Capsule U24

Publication Details

  • Authors: J. Xie, H. A. Neal, J. Szymanowski, P. C. Burns, T. M. Alam, M. Nyman, and L. Gagliardi
  • Publication Number: 297
  • Year: 2018
  • Journal: Inorg. Chem.
External Link

J. Xie, H. A. Neal, J. Szymanowski, P. C. Burns, T. M. Alam, M. Nyman, and L. Gagliardi, Resolving Confined 7Li Dynamics of Uranyl Peroxide Capsule U24, Inorg. Chem., 2018, 57, 5514–5525. DOI: 10.1021/acs.inorgchem.8b00474

Electronic Structure - Methods

Self-Interaction Error in Density Functional Theory: An Appraisal

Publication Details

  • Authors: J. L. Bao, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 296
  • Year: 2018
  • Journal: J. Phys. Chem. Lett.
External Link

J. L. Bao, L. Gagliardi, and D. G. Truhlar, Self-Interaction Error in Density Functional Theory: An Appraisal, J. Phys. Chem. Lett., 2018, 9, 2353–2358. DOI: 10.1021/acs.jpclett.8b00242

Electronic Structure - Modeling Properties

Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba)

Publication Details

  • Authors: D. Ray, C. Clark, H. Q. Pham, J. Borycz, R. J. Holmes, E. S. Aydil, and L. Gagliardi
  • Publication Number: 295
  • Year: 2018
  • Journal: J. Phys. Chem. C
External Link

D. Ray, C. Clark, H. Q. Pham, J. Borycz, R. J. Holmes, E. S. Aydil, and L. Gagliardi, Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba), J. Phys. Chem. C, 2018, 122, 7838–7848. DOI: 10.1021/acs.jpcc.8b00226

Electronic Structure - Methods

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

Publication Details

  • Authors: J. J. Bao, S. S. Dong, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 294
  • Year: 2018
  • Journal: J. Chem. Theory Comput.
External Link

J. J. Bao, S. S. Dong, L. Gagliardi, and D. G. Truhlar, Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT, J. Chem. Theory Comput., 2018, 14, 2017–2025. DOI: 10.1021/acs.jctc.8b00032

Electronic Structure - Methods

Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

Publication Details

  • Authors: H. Q. Pham, V. Bernales, and L. Gagliardi
  • Publication Number: 293
  • Year: 2018
  • Journal: J. Chem. Theory Comput.
External Link

H. Q. Pham, V. Bernales, and L. Gagliardi, Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?, J. Chem. Theory Comput., 2018, 14, 1960–1968. DOI: 10.1021/acs.jctc.7b01248

Metal Organic 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 Metal Organic 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 Metal Organic 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 Metal Organic 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 Metal Organic 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 Metal Organic 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 Metal Organic 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 Metal Organic 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