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2018
3 Citations

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

Sharma, P., Truhlar, D. G. & Gagliardi, L., Feb 13 2018, In : Journal of Chemical Theory and Computation. 14, 2, p. 660-669 10 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
Carrier concentration
functionals
Molecules
3 Citations

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, A. M., Hoyer, C. E., Sharkas, K., Kidder, K. M., Lindh, R., Truhlar, D. G. & Gagliardi, L., Jan 9 2018, In : Journal of Chemical Theory and Computation. 14, 1, p. 126-138 13 p.

Research output: Contribution to journalArticle

Wave functions
Density functional theory
wave functions
density functional theory
gradients
3 Citations
Density functional theory
density functional theory
electronics
excitation
Excitation energy
1 Citations

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 journalArticle

Dimerization
Atomic layer deposition
Catalyst selectivity
Catalyst supports
Catalytic Domain
1 Citations

Cerium Metal-Organic Framework for Photocatalysis

Wu, X., Gagliardi, L. & Truhlar, D. G., Jun 27 2018, In : Journal of the American Chemical Society. 140, 25, p. 7904-7912 9 p.

Research output: Contribution to journalArticle

Cerium
Photocatalysis
Metals
Charge transfer
Ligands
2 Citations
Protons
topology
Metals
Topology
protons

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 journalReview article

Wave functions
Excited states
Density functional theory
Electronic structure
12 Citations

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 journalArticle

Catalysis
Metals
Natural gas
2 Citations
Dimerization
Catalyst selectivity
dimerization
Transition metals
Catalyst activity

Dynamics of vibrational energy excitation and dissociation in oxygen from direct molecular simulation

Grover, M. S., Schwartzentruber, T. E., Varga, Z. & Truhlar, D. G., Jan 1 2018, AIAA Aerospace Sciences Meeting. 210059 ed. American Institute of Aeronautics and Astronautics Inc, AIAA

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Excitation energy
Potential energy surfaces
Oxygen
Electronic states
Temperature
2 Citations

Energetics of van der Waals Adsorption on the Metal-Organic Framework NU-1000 with Zr6-oxo, Hydroxo, and Aqua Nodes

Zhang, W., Ma, Y., Santos-López, I. A., Lownsbury, J. M., Yu, H., Liu, W. G., Truhlar, D. G., Campbell, C. T. & Vilches, O. E., Jan 10 2018, In : Journal of the American Chemical Society. 140, 1, p. 328-338 11 p.

Research output: Contribution to journalArticle

Adsorption
Metals
Density functional theory
Gases
Adsorbates
1 Citations
functionals
Density functional theory
dissociation
density functional theory
Charge density
1 Citations

Hydrogen shift isomerizations in the kinetics of the second oxidation mechanism of alkane combustion. Reactions of the hydroperoxypentylperoxy OOQOOH radical

Xing, L., Bao, J. L., Wang, Z., Wang, X. & Truhlar, D. G., Nov 1 2018, In : Combustion and Flame. 197, p. 88-101 14 p.

Research output: Contribution to journalArticle

Alkanes
Isomerization
Paraffins
alkanes
isomerization
1 Citations

Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2⋯Ethane, and FeF2⋯Ethylene

Verma, P., Varga, Z. & Truhlar, D. G., Mar 8 2018, In : Journal of Physical Chemistry A. 122, 9, p. 2563-2579 17 p.

Research output: Contribution to journalArticle

Transition metal compounds
Ethane
metal compounds
ethane
Electron energy levels
Photodissociation
Potential energy surfaces
photodissociation
potential energy
Potential energy
1 Citations
configuration interaction
Charge transfer
charge transfer
catalysts
Catalysts
3 Citations

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

Gao, L. G., Zheng, J., Fernández-Ramos, A., Truhlar, D. G. & Xu, X., Feb 28 2018, In : Journal of the American Chemical Society. 140, 8, p. 2906-2918 13 p.

Research output: Contribution to journalArticle

Methanol
Rate constants
Pressure
Kinetics
Temperature
1 Citations

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

Stoneburner, S. J., Truhlar, D. G. & Gagliardi, L., Feb 14 2018, In : Journal of Chemical Physics. 148, 6, 064108.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
Discrete Fourier transforms
contamination
Contamination

MnSb2S4 Monolayer as an Anode Material for Metal-Ion Batteries

Zhang, Z., Zhang, Y., Li, Y., Lin, J., Truhlar, D. G. & Huang, S., May 22 2018, In : Chemistry of Materials. 30, 10, p. 3208-3214 7 p.

Research output: Contribution to journalArticle

Metal ions
Monolayers
Anodes
Ions
Adsorption
1 Citations

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

Sharma, P., Truhlar, D. G. & Gagliardi, L., Mar 28 2018, In : Journal of Chemical Physics. 148, 12, 124305.

Research output: Contribution to journalArticle

electronic spectra
Density functional theory
density functional theory
Excitation energy
configuration interaction

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

Oakley, M. S., Bao, J. J., Klobukowski, M., Truhlar, D. G. & Gagliardi, L., Jul 5 2018, In : Journal of Physical Chemistry A. 122, 26, p. 5742-5749 8 p.

Research output: Contribution to journalArticle

Density functional theory
Enthalpy
enthalpy
dissociation
Potential energy surfaces
5 Citations

On the Upper Limits of Oxidation States in Chemistry

Hu, S. X., Li, W. L., Lu, J. B., Bao, J. L., Yu, H. S., Truhlar, D. G., Gibson, J. K., Marçalo, J., Zhou, M., Riedel, S., Schwarz, W. H. E. & Li, J., Mar 12 2018, In : Angewandte Chemie - International Edition. 57, 12, p. 3242-3245 4 p.

Research output: Contribution to journalArticle

Oxidation
Cations
Electrons
Positive ions
Metals
Atoms
Fluorine
atoms
Covalent bonds
covalent bonds
4 Citations

Potential energy surface of triplet O4

Paukku, Y., Varga, Z. & Truhlar, D. G., Mar 28 2018, In : Journal of Chemical Physics. 148, 12, 124314.

Research output: Contribution to journalArticle

Potential energy surfaces
potential energy
Geometry
geometry
Ground state

Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

Ferro-Costas, D., Cordeiro, M. N. D. S., Truhlar, D. G. & Fernández-Ramos, A., Nov 1 2018, In : Computer Physics Communications. 232, p. 190-205 16 p.

Research output: Contribution to journalArticle

Torsional stress
torsion
partitions
Molecules
molecules
2 Citations

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 journalArticle

formic acid
Deprotonation
Hydrides
Hydrogenation
Catalysts

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., Jan 1 2018, (Accepted/In press) In : Chemistry - A European Journal.

Research output: Contribution to journalArticle

Bromine
Halogens
Surface mount technology
Iodine
Free energy

Revised M06 density functional for main-group and transition-metal chemistry

Wang, Y., Verma, P., Jin, X., Truhlar, D. G. & He, X., Oct 9 2018, In : Proceedings of the National Academy of Sciences of the United States of America. 115, 41, p. 10257-10262 6 p.

Research output: Contribution to journalArticle

Metals
Transition Elements
Nuclear Energy
L Forms
Molecular Structure
8 Citations

Self-Interaction Error in Density Functional Theory: An Appraisal

Bao, J. L., Gagliardi, L. & Truhlar, D. G., May 3 2018, In : Journal of Physical Chemistry Letters. 9, 9, p. 2353-2358 6 p.

Research output: Contribution to journalArticle

Density functional theory
functionals
density functional theory
interactions
approximation

State-interaction pair-density functional theory

Sand, A. M., Hoyer, C. E., Truhlar, D. G. & Gagliardi, L., Jul 14 2018, In : Journal of Chemical Physics. 149, 2, 024106.

Research output: Contribution to journalArticle

Density functional theory
Electronic states
density functional theory
electronics
interactions
1 Citations

Transition states of spin-forbidden reactions

Yang, B., Gagliardi, L. & Truhlar, D. G., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 6, p. 4129-4136 8 p.

Research output: Contribution to journalArticle

Orbits
Carbon Monoxide
Potential energy surfaces
Association reactions
Hamiltonians
4 Citations

Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere

Long, B., Bao, J. L. & Truhlar, D. G., Jun 12 2018, In : Proceedings of the National Academy of Sciences of the United States of America. 115, 24, p. 6135-6140 6 p.

Research output: Contribution to journalArticle

Acetone
Atmosphere
Oxides
Benchmarking
Temperature
2017
15 Citations

All-Organic Rechargeable Battery with Reversibility Supported by “Water-in-Salt” Electrolyte

Dong, X., Yu, H., Ma, Y., Bao, J. L., Truhlar, D. G., Wang, Y. & Xia, Y., Feb 21 2017, In : Chemistry - A European Journal. 23, 11, p. 2560-2565 6 p.

Research output: Contribution to journalArticle

Secondary batteries
Electrolytes
Salts
Water
Electrodes
3 Citations

Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use to Assess More Approximate Methods

Simón-Carballido, L., Bao, J. L., Alves, T. V., Meana-Pañeda, R., Truhlar, D. G. & Fernández-Ramos, A., Aug 8 2017, In : Journal of Chemical Theory and Computation. 13, 8, p. 3478-3492 15 p.

Research output: Contribution to journalArticle

Torsional stress
torsion
rotors
Rotors
Molecules
23 Citations

Aqueous Mg-ion battery based on polyimide anode and prussian blue cathode

Chen, L., Bao, J. L., Dong, X., Truhlar, D. G., Wang, Y., Wang, C. & Xia, Y., May 12 2017, In : ACS Energy Letters. 2, 5, p. 1115-1121 7 p.

Research output: Contribution to journalArticle

Polyimides
Anodes
Cathodes
Ions
Electrolytes

Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions

Karach, I., Botvinik, A., Truhlar, D. G., Wu, W. & Shurki, A., Sep 15 2017, In : Computational and Theoretical Chemistry. 1116, p. 234-241 8 p.

Research output: Contribution to journalArticle

Chemical reactions
Hydrogen
valence
Molecular orbitals
hydrogen
23 Citations

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 journalArticle

Electronic structure
Iron
electronic structure
functionals
Electron energy levels
15 Citations

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 othersGagliardi, 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 journalArticle

Nanowires
Zirconia
Metals
Atomic layer deposition
X-Ray Absorption Spectroscopy
14 Citations
Charge distribution
charge distribution
Density functional theory
density functional theory
functionals
4 Citations
Rate constants
oxygen atoms
Oxygen
Atoms
Kinetics
6 Citations

Computational Linker Design for Highly Crystalline Metal-Organic Framework NU-1000

Liu, W. G. & Truhlar, D. G., Oct 10 2017, In : Chemistry of Materials. 29, 19, p. 8073-8081 9 p.

Research output: Contribution to journalArticle

Benzoates
Pyrene
Metals
Atomic layer deposition
Crystalline materials
1 Citations

Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

Yu, H. S., Fiedler, L. J., Alecu, I. M. & Truhlar, D. G., Jan 1 2017, In : Computer Physics Communications. 210, p. 132-138 7 p.

Research output: Contribution to journalArticle

Thermochemistry
thermochemistry
Vibrational spectra
Electronic structure
chemistry
2 Citations

Degradation of Carbonyl Hydroperoxides in the Atmosphere and in Combustion

Xing, L., Bao, J. L., Wang, Z., Zhang, F. & Truhlar, D. G., Nov 8 2017, In : Journal of the American Chemical Society. 139, 44, p. 15821-15835 15 p.

Research output: Contribution to journalArticle

Atmosphere
Hydrogen Peroxide
Rate constants
Addition reactions
Degradation
10 Citations
Excited states
Ground state
Density functional theory
density functional theory
ground state
2 Citations
Polyenes
Butadiene
Ground state
Reaction Time
Density functional theory
5 Citations
intersections
Density functional theory
Potential energy surfaces
Excitation energy
Photochemical reactions
2 Citations
Potential energy surfaces
Excitation energy
intersections
potential energy
Hamiltonians
4 Citations

Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity

Bao, J. L., Xing, L. & Truhlar, D. G., Jun 13 2017, In : Journal of Chemical Theory and Computation. 13, 6, p. 2511-2522 12 p.

Research output: Contribution to journalArticle

partitions
estimating
Torsional stress
Electronic structure
torsion
8 Citations
Density functional theory
dissociation
density functional theory
self consistent fields
energy