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2019
1 Citation (Scopus)

Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium-Sulfur Battery Research

He, Q., Liao, X., Xia, L., Li, Z., Wang, H., Zhao, Y. & Truhlar, D. G., Aug 29 2019, In : Journal of Physical Chemistry C. 123, 34, p. 20737-20747 11 p.

Research output: Contribution to journalArticle

lithium sulfur batteries
polysulfides
Polysulfides
Atomization
Binding energy
1 Citation (Scopus)

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

Marín, M. D. C., De Vico, L., Dong, S., Gagliardi, L., Truhlar, D. G. & Olivucci, M., Mar 12 2019, In : Journal of Chemical Theory and Computation. 15, 3, p. 1915-1923 9 p.

Research output: Contribution to journalArticle

Rhodopsin
Excitation energy
Density functional theory
Chromophores
density functional theory
Excitation energy
Wave functions
Density functional theory
orbitals
self consistent fields

A versatile single-ion electrolyte with a Grotthuss-like Li conduction mechanism for dendrite-free Li metal batteries

Yuan, S., Bao, J. L., Wei, J., Xia, Y., Truhlar, D. G. & Wang, Y., Sep 2019, In : Energy and Environmental Science. 12, 9, p. 2741-2750 10 p.

Research output: Contribution to journalArticle

Dendrites (metallography)
electrolyte
Electrolytes
Metals
Ions
Density functional theory
Chemical reactions
chemical reactions
density functional theory
Electron correlations
Open Access
Physical chemistry
Potential energy surfaces
physical chemistry
electronic spectra
Physics
10 Citations (Scopus)

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

Sharma, P., Bernales, V., Knecht, S., Truhlar, D. G. & Gagliardi, L., Jan 1 2019, In : Chemical Science. 10, 6, p. 1716-1723 8 p.

Research output: Contribution to journalArticle

Polyacetylenes
Aromatic polymers
Density functional theory
Wave functions
1 Citation (Scopus)

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2ς+ state of OH by molecular hydrogen

Shu, Y., Kryven, J., Sampaio De Oliveira-Filho, A. G., Zhang, L., Song, G. L., Li, S. L., Meana-Pañeda, R., Fu, B., Bowman, J. M. & Truhlar, D. G., Sep 14 2019, In : Journal of Chemical Physics. 151, 10, 104311.

Research output: Contribution to journalArticle

Open Access
Potential energy surfaces
Hydrogen
Quenching
potential energy
quenching
1 Citation (Scopus)

Dispersion Forces: Neither Fluctuating Nor Dispersing

Truhlar, D. G., Aug 13 2019, In : Journal of Chemical Education. 96, 8, p. 1671-1675 5 p.

Research output: Contribution to journalArticle

mechanic
chemistry
Molecular mechanics
Quantum theory
time
8 Citations (Scopus)

Dual Lithiophilic Structure for Uniform Li Deposition

Yuan, S., Bao, J. L., Li, C., Xia, Y., Truhlar, D. G. & Wang, Y., Mar 20 2019, In : ACS Applied Materials and Interfaces. 11, 11, p. 10616-10623 8 p.

Research output: Contribution to journalArticle

Metals
Binding energy
Nucleation
Dendrites (metallography)
Lithium

Effective Electrochemical Charge Storage in the High-Lithium Compound Li 8 ZrO 6

Tran, N., Spindler, B. D., Yakovenko, A. A., Wiaderek, K. M., Chapman, K. W., Huang, S., Smyrl, W. H., Truhlar, D. G. & Stein, A., Feb 25 2019, In : ACS Applied Energy Materials. 2, 2, p. 1274-1287 14 p.

Research output: Contribution to journalArticle

Lithium Compounds
Lithium compounds
Electrodes
Cathodes
X ray diffraction
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 journalArticle

Metals
Catalysts
Acids
Density functional theory
Hafnium
1 Citation (Scopus)
Ladders
Density functional theory
density functional theory
Electron correlations
Wave functions

Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol

Zhang, L., Truhlar, D. G. & Sun, S., Oct 21 2019, In : Journal of Chemical Physics. 151, 15, 154306.

Research output: Contribution to journalArticle

Open Access
Photodissociation
Potential energy surfaces
Potential energy
photodissociation
potential energy
1 Citation (Scopus)

Heats of Adsorption of N2, CO, Ar, and CH4 versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations

Vissers, G. O., Zhang, W., Vilches, O. E., Liu, W-G., Yu, H. S., Truhlar, D. G. & Campbell, C. T., Mar 21 2019, In : Journal of Physical Chemistry C. 123, 11, p. 6586-6591 6 p.

Research output: Contribution to journalArticle

Carbon Monoxide
Discrete Fourier transforms
Metals
Adsorption
heat

HLE17: An Efficient Way to Predict Band Gaps of Complex Materials

Choudhuri, I. & Truhlar, D. G., Jun 18 2019, In : Journal of Physical Chemistry C. 123, 28, p. 17416-17424 9 p.

Research output: Contribution to journalArticle

Energy gap
Metals
Zeolites
perovskites
functionals
1 Citation (Scopus)

Is the Inversion of Phosphorus Trihalides (PF 3 , PCl 3 , PBr 3 , and PI 3 ) a Diradical Process?

Varga, Z., Verma, P. & Truhlar, D. G., Oct 1 2019, In : Journal of Physical Chemistry A. 123, 1, p. 301-312 12 p.

Research output: Contribution to journalArticle

Platelet Factor 3
Phosphorus
phosphorus
inversions
Halogens
11 Citations (Scopus)
Rate constants
Kinetics
Energy barriers
Electron transitions
Temperature

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

Verma, P., Janesko, B. G., Wang, Y., He, X., Scalmani, G., Frisch, M. J. & Truhlar, D. G., Sep 10 2019, In : Journal of Chemical Theory and Computation. 15, 9, p. 4804-4815 12 p.

Research output: Contribution to journalArticle

Excited states
Kinetic energy
Ground state
Density functional theory
functionals
8 Citations (Scopus)
Cerium
water splitting
Photocatalysts
cerium
Metals
Methane
Catalyst supports
methane
catalysts
Catalysts
5 Citations (Scopus)

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

Zhou, C., Gagliardi, L. & Truhlar, D. G., Apr 18 2019, In : Journal of Physical Chemistry A. 123, 15, p. 3389-3394 6 p.

Research output: Contribution to journalArticle

Porphyrins
porphyrins
Ground state
Density functional theory
Iron
1 Citation (Scopus)
complex systems
Large scale systems
Metals
metals
Atoms
Biofuels
Atmosphere
Alcohols
Rate constants
Temperature
1 Citation (Scopus)
Excitation energy
butadiene
Butadiene
Excited states
Wave functions

On-Top Ratio for Atoms and Molecules

Carlson, R. K., Truhlar, D. G. & Gagliardi, L., May 5 2019, In : Journal of Physical Chemistry A.

Research output: Contribution to journalArticle

Covalent bonds
covalent bonds
Atoms
Molecules
Electrons
7 Citations (Scopus)

OpenMolcas: From Source Code to Insight

Fdez. Galván, I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., Chibotaru, L. F., Creutzberg, J., Dattani, N., Delcey, M. G., Dong, S. S., Dreuw, A., Freitag, L., Frutos, L. M., Gagliardi, L., Gendron, F. & 43 others, Giussani, A., González, L., Grell, G., Guo, M., Hoyer, C. E., Johansson, M., Keller, S., Knecht, S., Kovačević, G., Källman, E., Li Manni, G., Lundberg, M., Ma, Y., Mai, S., Malhado, J. P., Malmqvist, P. Å., Marquetand, P., Mewes, S. A., Norell, J., Olivucci, M., Oppel, M., Phung, Q. M., Pierloot, K., Plasser, F., Reiher, M., Sand, A. M., Schapiro, I., Sharma, P., Stein, C. J., Sørensen, L. K., Truhlar, D. G., Ugandi, M., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Weser, O., Wesołowski, T. A., Widmark, P. O., Wouters, S., Zech, A., Zobel, J. P. & Lindh, R., Nov 12 2019, In : Journal of Chemical Theory and Computation. 15, 11, p. 5925-5964 40 p.

Research output: Contribution to journalReview article

Wave functions
Computational chemistry
Potential energy surfaces
platforms
Dichroism

Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments

Truhlar, D. G., Hiberty, P. C., Shaik, S., Gordon, M. S. & Danovich, D., Jan 1 2019, In : Angewandte Chemie - International Edition. 58, 36, p. 12332-12338 7 p.

Research output: Contribution to journalReview article

Photoelectron spectroscopy
Ionization
Molecular orbitals
Electrons
Experiments

Photo-induced Charge Separation and Photoredox Catalysis in Cerium-Based Metal-Organic Frameworks

Wu, X. P. & Truhlar, D. G., Jan 1 2019, In : ACS Symposium Series. 1331, p. 309-326 18 p.

Research output: Contribution to journalArticle

Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving

Gao, L. G., Zhang, R. M., Xu, X. & Truhlar, D. G., Aug 28 2019, In : Journal of the American Chemical Society. 141, 34, p. 13635-13642 8 p.

Research output: Contribution to journalArticle

Zeolites
Isotopes
Kinetics
Temperature
Deuterium
5 Citations (Scopus)

Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry

Long, B., Bao, J. L. & Truhlar, D. G., Dec 1 2019, In : Nature communications. 10, 1, 2003.

Research output: Contribution to journalArticle

Open Access
Atmospheric chemistry
atmospheric chemistry
Hydrogen
Oxidation
Aerosols
5 Citations (Scopus)

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties

Verma, P., Wang, Y., Ghosh, S., He, X. & Truhlar, D. G., Apr 4 2019, In : Journal of Physical Chemistry A. 123, 13, p. 2966-2990 25 p.

Research output: Contribution to journalArticle

Excitation energy
Electron energy levels
Ground state
Charge transfer
ground state
3 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 journalArticle

Methane
Zirconia
Dimers
Methanol
Copper
2 Citations (Scopus)

State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound

Dong, S., Huang, K. B., Gagliardi, L. & Truhlar, D. G., Mar 14 2019, In : Journal of Physical Chemistry A. 123, 10, p. 2100-2106 7 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
valence
Hamiltonians
Pyrroles
Potential energy surfaces
Density functional theory
potential energy
intersections
density functional theory
Yttrium oxide
Transition metals
Hydrogen
Metals
Catalysts
4 Citations (Scopus)

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

Sharma, P., Bernales, V., Truhlar, D. G. & Gagliardi, L., Jan 3 2019, In : Journal of Physical Chemistry Letters. 10, 1, p. 75-81 7 p.

Research output: Contribution to journalArticle

Benzene
Density functional theory
benzene
density functional theory
valence
2 Citations (Scopus)

Vibrational energy transfer and collision-induced dissociation in O + O2 collisions

Grover, M. S., Schwartzentruber, T. E., Varga, Z. & Truhlar, D. G., Jan 1 2019, In : Journal of thermophysics and heat transfer. 33, 3, p. 797-807 11 p.

Research output: Contribution to journalArticle

energy transfer
dissociation
collisions
quasi-steady states
temperature
2 Citations (Scopus)

Weak interactions in alkaline earth metal dimers by pair-density functional theory

Bao, J. J., Gagliardi, L. & Truhlar, D. G., Feb 21 2019, In : Journal of Physical Chemistry Letters. 10, 4, p. 799-805 7 p.

Research output: Contribution to journalArticle

Alkaline Earth Metals
Alkaline earth metals
alkaline earth metals
Dimers
Density functional theory
2018
10 Citations (Scopus)

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
10 Citations (Scopus)

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
16 Citations (Scopus)

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

Bao, J. J., Dong, S. S., Gagliardi, L. & Truhlar, D. G., Apr 10 2018, In : Journal of Chemical Theory and Computation. 14, 4, p. 2017-2025 9 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
electronics
excitation
Excitation energy
28 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 journalArticle

Dimerization
Atomic layer deposition
Catalyst selectivity
Catalyst supports
Catalytic Domain
42 Citations (Scopus)

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
4 Citations (Scopus)
Protons
topology
Metals
Topology
protons
30 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 journalReview article

Wave functions
Excited states
Density functional theory
Electronic structure
3 Citations (Scopus)

Computational Design of an Iron Catalyst for Olefin Metathesis

Yang, B. & Truhlar, D. G., Nov 12 2018, In : Organometallics. 37, 21, p. 3917-3927 11 p.

Research output: Contribution to journalArticle

metathesis
Alkenes
alkenes
Iron
iron
35 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 journalArticle

Catalysis
Metals
Natural gas
11 Citations (Scopus)
Dimerization
Catalyst selectivity
dimerization
Transition metals
Catalyst activity
3 Citations (Scopus)

Direct diabatization based on nonadiabatic couplings: The N/D method

Varga, Z., Parker, K. A. & Truhlar, D. G., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 41, p. 26643-26659 17 p.

Research output: Contribution to journalArticle

intersections
Electronic states
gradients
routes
energy