Find Research Outputs

2019

Architectural Control of Isosorbide-Based Polyethers via Ring-Opening Polymerization

Saxon, D., Nasiri, M., Mandal, M., Maduskar, S., Dauenhauer, P. J., Cramer, C., Lapointe, A. M. & Reineke, T. M., Apr 3 2019, In : Journal of the American Chemical Society. 141, 13, p. 5107-5111 5 p.

Research output: Contribution to journal › Article

Open Access

Isosorbide

Polyethers

Ring opening polymerization

Polymerization

Sublimation

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

Ghosh, S., Asher, J. C., Gagliardi, L., Cramer, C. J. & Govind, N., Mar 14 2019, In : Journal of Chemical Physics. 150, 10, 104103.

Research output: Contribution to journal › Article

Open Access

Hamiltonians

Wave functions

Excited states

Absorption spectra

wave functions

Beyond Density Functional Theory: The Multiconfigurational Approach to Model Heterogeneous Catalysis

Gaggioli, C. A., Stoneburner, S. J., Cramer, C. & Gagliardi, L., Sep 6 2019, In : ACS Catalysis. 9, 9, p. 8481-8502 22 p.

Research output: Contribution to journal › Review article

Catalysis

Density functional theory

Electronic structure

Transition metals

Shells (structures)

3 Citations (Scopus)

Computational Prediction and Experimental Verification of ϵ-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand

Mandal, M., Luke, A. M., Dereli, B., Elwell, C. E., Reineke, T. M., Tolman, W. B. & Cramer, C. J., Feb 1 2019, In : ACS Catalysis. 9, 2, p. 885-889 5 p.

Research output: Contribution to journal › Article

Schiff Bases

Transesterification

Ring opening polymerization

Aluminum

Screening

1 Citation (Scopus)

Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal-Organic Frameworks for Sarin Decomposition

Momeni, M. R. & Cramer, C. J., Jun 20 2019, In : Journal of Physical Chemistry C. 123, 24, p. 15157-15165 9 p.

Research output: Contribution to journal › Article

Sarin

Screening

Substitution reactions

screening

reactivity

Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes

Harkins, R. P., Cramer, C. & Gladfelter, W. L., Feb 21 2019, In : Journal of Physical Chemistry A. 123, 7, p. 1451-1460 10 p.

Research output: Contribution to journal › Article

Thermochemistry

Vapor deposition

Tin

thermochemistry

tin

2 Citations (Scopus)

Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal-Organic Frameworks

Otake, K. I., Ye, J., Mandal, M., Islamoglu, T., Buru, C. T., Hupp, J. T., Delferro, M., Truhlar, D. G., Cramer, C. & Farha, O. K., Jan 1 2019, In : ACS Catalysis. p. 5383-5390 8 p.

Research output: Contribution to journal › Article

Metals

Catalysts

Acids

Density functional theory

Hafnium

1 Citation (Scopus)

Facile Conversion of syn-[Fe ^IV (O)(TMC)] ²⁺ into the anti Isomer via Meunier's Oxo–Hydroxo Tautomerism Mechanism

Prakash, J., Sheng, Y., Draksharapu, A., Klein, J. E. M. N., Cramer, C. J. & Que, L., Feb 11 2019, In : Angewandte Chemie - International Edition. 58, 7, p. 1995-1999 5 p.

Research output: Contribution to journal › Article

Isomers

Isomerization

Ligands

Atoms

Water

Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H₂GaNH₂]₃, [H₂BNH₂]₃ and [H₂GeCH₂]₃

Gladfelter, W. L. & Cramer, C. J., Jan 1 2019, In : RSC Advances. 9, 50, p. 29448-29455 8 p.

Research output: Contribution to journal › Article

Open Access

Sublimation

Crystal lattices

Conformations

Enthalpy

Crystalline materials

Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?

Mandal, M., Elwell, C. E., Bouchey, C. J., Zerk, T. J., Tolman, W. B. & Cramer, C. J., Jan 1 2019, In : Journal of the American Chemical Society. 141, 43, p. 17236-17244 9 p.

Research output: Contribution to journal › Article

Protons

Copper

Hydrogen

Electrons

Atoms

Metal-Organic Frameworks with Metal-Catecholates for O₂/N₂ Separation

Demir, H., Stoneburner, S. J., Jeong, W., Ray, D., Zhang, X., Farha, O. K., Cramer, C., Siepmann, I. & Gagliardi, L., May 23 2019, In : Journal of Physical Chemistry C. 123, 20, p. 12935-12946 12 p.

Research output: Contribution to journal › Article

Metals

metals

Density functional theory

density functional theory

Binding energy

Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework

Pratik, S. M. & Cramer, C., Aug 15 2019, In : Journal of Physical Chemistry C. 123, 32, p. 19778-19785 8 p.

Research output: Contribution to journal › Article

water splitting

dioxides

Carbon Dioxide

carbon dioxide

Carbon dioxide

2 Citations (Scopus)

Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions

Chiniforoush, S. & Cramer, C., Jan 1 2019, In : Journal of Organic Chemistry.

Research output: Contribution to journal › Article

Thiocarbamates

Free energy

Cations

Chemical activation

Electrons

5 Citations (Scopus)

Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal-Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol

Vitillo, J. G., Bhan, A., Cramer, C. J., Lu, C. C. & Gagliardi, L., Apr 5 2019, In : ACS Catalysis. 9, 4, p. 2870-2879 10 p.

Research output: Contribution to journal › Article

Ethane

Methane

Methanol

Ethanol

Metals

2 Citations (Scopus)

Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework

Zheng, J., Ye, J., Ortuño, M. A., Fulton, J. L., Gutiérrez, O. Y., Camaioni, D. M., Motkuri, R. K., Li, Z., Webber, T. E., Mehdi, B. L., Browning, N. D., Penn, L., Farha, O. K., Hupp, J. T., Truhlar, D. G., Cramer, C. & Lercher, J. A., Jun 12 2019, In : Journal of the American Chemical Society. 141, 23, p. 9292-9304 13 p.

Research output: Contribution to journal › Article

Methane

Zirconia

Dimers

Methanol

Copper

Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Pandharkar, R., Hermes, M. R., Cramer, C. & Gagliardi, L., Jan 1 2019, (Accepted/In press) In : Journal of Physical Chemistry Letters. p. 5507-5513 7 p.

Research output: Contribution to journal › Article

self consistent fields

Iron

Metals

embedding

Coordination Complexes

Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework

Simons, M. C., Vitillo, J. G., Babucci, M., Hoffman, A. S., Boubnov, A., Beauvais, M. L., Chen, Z., Cramer, C. J., Chapman, K. W., Bare, S. R., Gates, B. C., Lu, C. C., Gagliardi, L. & Bhan, A., Nov 13 2019, In : Journal of the American Chemical Society. 141, 45, p. 18142-18151 10 p.

Research output: Contribution to journal › Article

Alkanes

Paraffins

Density functional theory

Partial Pressure

Metals

The effect of lithium ion on the stereoselectivity of the intramolecular Michael addition of an N-aryl-sulfoximine anion

Garimalla, A., Long, Q., Cramer, C. J. & Harmata, M., Jan 1 2019, In : Heterocycles. 99, 2, p. 1117-1127 11 p.

Research output: Contribution to journal › Article

Open Access

Stereoselectivity

Lithium

Anions

Esters

Hempa

4 Citations (Scopus)

Tuning the Properties of Zr ₆ O ₈ Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers

Wei, R., Gaggioli, C. A., Li, G., Islamoglu, T., Zhang, Z., Yu, P., Farha, O. K., Cramer, C., Gagliardi, L., Yang, D. & Gates, B. C., Mar 12 2019, In : Chemistry of Materials. 31, 5, p. 1655-1663 9 p.

Research output: Contribution to journal › Article

formic acid

Benzene

Tuning

Metals

Ligands

2018

1 Citation (Scopus)

Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory

Dereli, B., Ortuño, M. A. & Cramer, C., Apr 17 2018, In : ChemPhysChem. 19, 8, p. 959-966 8 p.

Research output: Contribution to journal › Article

computer aided manufacturing

Ionization potential

Computer aided manufacturing

Density functional theory

Copper

30 Citations (Scopus)

A porous, electrically conductive hexa-zirconium(iv) metal-organic framework

Goswami, S., Ray, D., Otake, K. I., Kung, C. W., Garibay, S. J., Islamoglu, T., Atilgan, A., Cui, Y., Cramer, C., Farha, O. K. & Hupp, J. T., Jan 1 2018, In : Chemical Science. 9, 19, p. 4477-4482 6 p.

Research output: Contribution to journal › Article

Metals

Electrons

Charge transfer

Porosity

Fullerenes

23 Citations (Scopus)

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

Liu, J., Ye, J., Li, Z., Otake, K. I., Liao, Y., Peters, A. W., Noh, H., Truhlar, D. G., Gagliardi, L., Cramer, C. J., Farha, O. K. & Hupp, J. T., Sep 12 2018, In : Journal of the American Chemical Society. 140, 36, p. 11174-11178 5 p.

Research output: Contribution to journal › Article

Dimerization

Atomic layer deposition

Catalyst selectivity

Catalyst supports

Catalytic Domain

8 Citations (Scopus)

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

Simons, M. C., Ortuño, M. A., Bernales, V., Gaggioli, C. A., Cramer, C. J., Bhan, A. & Gagliardi, L., Apr 6 2018, In : ACS Catalysis. 8, 4, p. 2864-2869 6 p.

Research output: Contribution to journal › Article

Oxides

Metals

Chemical activation

Doping (additives)

Atoms

27 Citations (Scopus)

Combining Wave Function Methods with Density Functional Theory for Excited States

Ghosh, S., Verma, P., Cramer, C., Gagliardi, L. & Truhlar, D. G., Aug 8 2018, In : Chemical Reviews. 118, 15, p. 7249-7292 44 p.

Research output: Contribution to journal › Review article

Wave functions

Excited states

Density functional theory

Electronic structure

32 Citations (Scopus)

Computational design of functionalized metal-organic framework nodes for catalysis

Bernales, V., Ortuño, M. A., Truhlar, D. G., Cramer, C. & Gagliardi, L., Jan 24 2018, In : ACS Central Science. 4, 1, p. 5-19 15 p.

Research output: Contribution to journal › Article

Catalysis

Metals

Natural gas

10 Citations (Scopus)

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

Ye, J., Gagliardi, L., Cramer, C. J. & Truhlar, D. G., Apr 1 2018, In : Journal of Catalysis. 360, p. 160-167 8 p.

Research output: Contribution to journal › Article

Dimerization

Catalyst selectivity

dimerization

Transition metals

Catalyst activity

2 Citations (Scopus)

Density Functional Modeling of Ligand Effects on Electronic Structure and C-H Bond Activation Activity of Copper(III) Hydroxide Compounds

Dereli, B., Momeni, M. R. & Cramer, C., Aug 20 2018, In : Inorganic Chemistry. 57, 16, p. 9807-9813 7 p.

Research output: Contribution to journal › Article

Solvation

Hydrocarbons

hydroxides

Electronic structure

Copper

14 Citations (Scopus)

Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal-Organic Frameworks

Momeni, M. R. & Cramer, C., Jun 6 2018, In : ACS Applied Materials and Interfaces. 10, 22, p. 18435-18439 5 p.

Research output: Contribution to journal › Article

Chemical Warfare Agents

Sarin

Chemical warfare

Zirconium

Hydrolysis

5 Citations (Scopus)

Evidence for a Sigmatropic and an Ionic Pathway in the Winstein Rearrangement

Ott, A. A., Packard, M. H., Ortuno, M. A., Johnson, A., Suding, V. P., Cramer, C. J. & Topczewski, J. J., Aug 3 2018, In : Journal of Organic Chemistry. 83, 15, p. 8214-8224 11 p.

Research output: Contribution to journal › Article

Azides

Kinetics

Labeling

Density functional theory

Experiments

16 Citations (Scopus)

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

Islamoglu, T., Ray, D., Li, P., Majewski, M. B., Akpinar, I., Zhang, X., Cramer, C., Gagliardi, L. & Farha, O. K., Nov 5 2018, In : Inorganic Chemistry. 57, 21, p. 13246-13251 6 p.

Research output: Contribution to journal › Article

Actinoid Series Elements

Lanthanoid Series Elements

Electronic properties

Transition metals

metal oxides

3 Citations (Scopus)

On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex

Klein, J. E. M. N., Draksharapu, A., Shokri, A., Cramer, C. & Que, L., Apr 6 2018, In : Chemistry - A European Journal. 24, 20, p. 5373-5378 6 p.

Research output: Contribution to journal › Article

Acidity

Ligands

Oxidation

Proton transfer

Oxides

1 Citation (Scopus)

Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal-Organic Framework

Ye, J., Cramer, C. & Truhlar, D. G., Nov 29 2018, In : Journal of Physical Chemistry C. 122, 47, p. 26987-26997 11 p.

Research output: Contribution to journal › Article

Metals

Atoms

metals

Metal nanoparticles

atoms

36 Citations (Scopus)

Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant

Islamoglu, T., Ortuño, M. A., Proussaloglou, E., Howarth, A. J., Vermeulen, N. A., Atilgan, A., Asiri, A. M., Cramer, C. J. & Farha, O. K., Feb 12 2018, In : Angewandte Chemie - International Edition. 57, 7, p. 1949-1953 5 p.

Research output: Contribution to journal › Article

Amines

Hydrolysis

Catalyst activity

Organophosphonates

Metals

8 Citations (Scopus)

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO₂ Hydrogenation

Ye, J., Cammarota, R. C., XIE, JING., Vollmer, M. V., Truhlar, D. G., Cramer, C., Lu, C. C. & Gagliardi, L., Jun 1 2018, In : ACS Catalysis. 8, 6, p. 4955-4968 14 p.

Research output: Contribution to journal › Article

formic acid

Deprotonation

Hydrides

Hydrogenation

Catalysts

11 Citations (Scopus)

Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution

Engelage, E., Schulz, N., Heinen, F., Huber, S. M., Truhlar, D. G. & Cramer, C., Oct 26 2018, In : Chemistry - A European Journal. 24, 60, p. 15983-15987 5 p.

Research output: Contribution to journal › Article

Bromine

Halogens

Surface mount technology

Iodine

Free energy

29 Citations (Scopus)

Sinter-Resistant Platinum Catalyst Supported by Metal–Organic Framework

Kim, I. S., Li, Z., Zheng, J., Platero-Prats, A. E., Mavrandonakis, A., Pellizzeri, S., Ferrandon, M., Vjunov, A., Gallington, L. C., Webber, T. E., Vermeulen, N. A., Penn, R. L., Getman, R. B., Cramer, C. J., Chapman, K. W., Camaioni, D. M., Fulton, J. L., Lercher, J. A., Farha, O. K., Hupp, J. T. & 1 others, Martinson, A. B. F., Jan 22 2018, In : Angewandte Chemie - International Edition. 57, 4, p. 909-913 5 p.

Research output: Contribution to journal › Article

Platinum

Catalyst supports

Atoms

Hydrogenation

Ethylene

7 Citations (Scopus)

Sterically Induced Ligand Framework Distortion Effects on Catalytic Cyclic Ester Polymerizations

Macaranas, J. A., Luke, A. M., Mandal, M., Neisen, B. D., Marell, D. J., Cramer, C. & Tolman, W. B., Mar 19 2018, In : Inorganic Chemistry. 57, 6, p. 3451-3457 7 p.

Research output: Contribution to journal › Article

esters

Esters

Diamines

polymerization

Polymerization

12 Citations (Scopus)

Structural Characterization of Pristine and Defective [Zr₁₂(μ₃-O)₈(μ₃-OH)₈(μ₂-OH)₆]¹⁸⁺ Double-Node Metal-Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin

Momeni, M. R. & Cramer, C., Jul 10 2018, In : Chemistry of Materials. 30, 13, p. 4432-4439 8 p.

Research output: Contribution to journal › Article

Sarin

Hydrolysis

Metals

Topology

Hydroxyl Radical

35 Citations (Scopus)

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

Yang, D., Ortuño, M. A., Bernales, V., Cramer, C. J., Gagliardi, L. & Gates, B. C., Mar 14 2018, In : Journal of the American Chemical Society. 140, 10, p. 3751-3759 9 p.

Research output: Contribution to journal › Article

Dehydration

Ethanol

Metals

Ether

Ethers

3 Citations (Scopus)

Synthesis and Characterization of Electron-Deficient Asymmetrically Substituted Diarylindenotetracenes

Purvis, L. J., Gu, X., Ghosh, S., Zhang, Z., Cramer, C. & Douglas, C. J., Feb 16 2018, In : Journal of Organic Chemistry. 83, 4, p. 1828-1841 14 p.

Research output: Contribution to journal › Article

Electrons

Single crystals

X rays

Acylation

Experiments

7 Citations (Scopus)

The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ϵ-Caprolactone Catalyzed by Iron Bis(imino)pyridine Complexes

Ortuño, M. A., Dereli, B., Chiaie, K. R. D., Biernesser, A. B., Qi, M., Byers, J. A. & Cramer, C., Feb 19 2018, In : Inorganic Chemistry. 57, 4, p. 2064-2071 8 p.

Research output: Contribution to journal › Article

Ring opening polymerization

alkoxides

initiators

pyridines

Iron

2017

35 Citations (Scopus)

Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes

Verma, P., Varga, Z., Klein, J. E. M. N., Cramer, C., Que, L. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 20, p. 13049-13069 21 p.

Research output: Contribution to journal › Article

Electronic structure

Iron

electronic structure

functionals

Electron energy levels

20 Citations (Scopus)

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

Rimoldi, M., Bernales, V., Borycz, J., Vjunov, A., Gallington, L. C., Platero-Prats, A. E., Kim, I. S., Fulton, J. L., Martinson, A. B. F., Lercher, J. A., Chapman, K. W., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Feb 14 2017, In : Chemistry of Materials. 29, 3, p. 1058-1068 11 p.

Research output: Contribution to journal › Article

Atomic layer deposition

Aluminum

Metals

Acids

Aluminum Oxide

9 Citations (Scopus)

Atomic layer deposition of Cu(i) oxide films using Cu(II) bis(dimethylamino-2-propoxide) and water

Avila, J. R., Peters, A. W., Li, Z., Ortuño, M. A., Martinson, A. B. F., Cramer, C. J., Hupp, J. T. & Farha, O. K., Jan 1 2017, In : Dalton Transactions. 46, 18, p. 5790-5795 6 p.

Research output: Contribution to journal › Article

Atomic layer deposition

Quartz crystal microbalances

Steam

Oxide films

X ray photoelectron spectroscopy

17 Citations (Scopus)

Atomistic approach toward selective photocatalytic oxidation of a mustard-gas simulant: A case study with heavy-chalcogen-containing PCN-57 analogues

Goswami, S., Miller, C. E., Logsdon, J. L., Buru, C. T., Wu, Y. L., Bowman, D. N., Islamoglu, T., Asiri, A. M., Cramer, C. J., Wasielewski, M. R., Hupp, J. T. & Farha, O. K., Jun 14 2017, In : ACS Applied Materials and Interfaces. 9, 23, p. 19535-19540 6 p.

Research output: Contribution to journal › Article

Chalcogens

Pregnenolone Carbonitrile

Mustard Gas

sulfoxide

Metals

28 Citations (Scopus)

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

Platero-Prats, A. E., League, A. B., Bernales, V., Ye, J., Gallington, L. C., Vjunov, A., Schweitzer, N. M., Li, Z., Zheng, J., Mehdi, B. L., Stevens, A. J., Dohnalkova, A., Balasubramanian, M., Farha, O. K., Hupp, J. T., Browning, N. D., Fulton, J. L., Camaioni, D. M., Lercher, J. A., Truhlar, D. G. & 3 others, Gagliardi, L., Cramer, C. J. & Chapman, K. W., Aug 2 2017, In : Journal of the American Chemical Society. 139, 30, p. 10410-10418 9 p.

Research output: Contribution to journal › Article

Nanowires

Zirconia

Metals

Atomic layer deposition

X-Ray Absorption Spectroscopy

13 Citations (Scopus)

Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand

Ching, W. M., Zhou, A., Klein, J. E. M. N., Fan, R., Knizia, G., Cramer, C. J., Guo, Y. & Que, L., Jan 1 2017, In : Inorganic Chemistry. 56, 18, p. 11129-11140 12 p.

Research output: Contribution to journal › Article

Isotopes

Ligands

Electrospray ionization

Atoms

ligands

18 Citations (Scopus)

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

Pahls, D. R., Ortuño, M. A., Winegar, P. H., Cramer, C. J. & Gagliardi, L., Aug 7 2017, In : Inorganic Chemistry. 56, 15, p. 8739-8743 5 p.

Research output: Contribution to journal › Article

bimetals

Bimetals

Methane

Screening

screening

5 Citations (Scopus)

Excited-state absorption in tetrapyridyl porphyrins: Comparing real-time and quadratic-response time-dependent density functional theory

Bowman, D. N., Asher, J. C., Fischer, S. A., Cramer, C. & Govind, N., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 40, p. 27452-27462 11 p.

Research output: Contribution to journal › Article

Porphyrins

Excited states

porphyrins

Density functional theory

density functional theory

28 Citations (Scopus)

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

Ghosh, S., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jan 1 2017, In : Chemical Science. 8, 4, p. 2741-2750 10 p.

Research output: Contribution to journal › Article

Density functional theory

Wave functions

Shells (structures)

Electron correlations

Electrons