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2019

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
Open Access
Physical chemistry
Potential energy surfaces
physical chemistry
electronic spectra
Physics
3 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

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
2 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

Research output: Contribution to journalArticle

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

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
Ladders
Density functional theory
density functional theory
Electron correlations
Wave functions
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
4 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., Jan 1 2019, In : Journal of Chemical Theory and Computation.

Research output: Contribution to journalArticle

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

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
complex systems
Large scale systems
Metals
metals
Atoms
Excitation energy
butadiene
Butadiene
Excited states
Wave functions

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.

Research output: Contribution to journalReview article

Photoelectron spectroscopy
Ionization
Molecular orbitals
Electrons
Experiments
2 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
2 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

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
1 Citation (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
1 Citation (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

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
8 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
6 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
11 Citations (Scopus)

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

Bao, J., Dong, 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
21 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
24 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
3 Citations (Scopus)
Protons
topology
Metals
Topology
protons
18 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

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
30 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
7 Citations (Scopus)
Dimerization
Catalyst selectivity
dimerization
Transition metals
Catalyst activity
1 Citation (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
4 Citations (Scopus)

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, (AIAA Aerospace Sciences Meeting, 2018; no. 210059).

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

Excitation energy
Potential energy surfaces
Oxygen
Electronic states
Temperature

Effect of energy dependence of the density of states on pressure-dependent rate constants

Bao, J. L. & Truhlar, D. G., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 48, p. 30475-30479 5 p.

Research output: Contribution to journalArticle

Rate constants
energy
thresholds
Computational efficiency
Energy transfer
1 Citation (Scopus)

Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

Zhang, L., Truhlar, D. G. & Sun, S., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 44, p. 28144-28154 11 p.

Research output: Contribution to journalArticle

Potential energy surfaces
electronic spectra
potential energy
Photodissociation
Excitation energy
6 Citations (Scopus)

Energetics of van der Waals Adsorption on the Metal-Organic Framework NU-1000 with Zr 6 -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
electronic spectra
Density functional theory
Physics
density functional theory
physics
3 Citations (Scopus)

Excitation spectra of retinal by multiconfiguration pair-density functional theory

Dong, S. S., Gagliardi, L. & Truhlar, D. G., 2018, In : Physical Chemistry Chemical Physics. 20, 10, p. 7265-7276

Research output: Contribution to journalArticle

1 Citation (Scopus)

Extended Hamiltonian molecular dynamics: Semiclassical trajectories with improved maintenance of zero point energy

Shu, Y., Dong, S., Parker, K., Bao, J. L., Zhang, L. & Truhlar, D. G., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 48, p. 30209-30218 10 p.

Research output: Contribution to journalArticle

Hamiltonians
zero point energy
maintenance
Molecular dynamics
Trajectories
2 Citations (Scopus)

Extrapolation of high-order correlation energies: The WMS model

Zhao, Y., Xia, L., Liao, X., He, Q., Zhao, M. X. & Truhlar, D. G., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 43, p. 27375-27384 10 p.

Research output: Contribution to journalArticle

Extrapolation
extrapolation
Thermochemistry
scaling
Composite materials
1 Citation (Scopus)

Fluorine-free water-in-ionomer electrolytes for sustainable lithium-ion batteries

He, X., Yan, B., Zhang, X., Liu, Z., Bresser, D., Wang, J., Wang, R., Cao, X., Su, Y., Jia, H., Grey, C. P., Frielinghaus, H., Truhlar, D. G., Winter, M., Li, J. & Paillard, E., Dec 1 2018, In : Nature communications. 9, 1, 5320.

Research output: Contribution to journalArticle

Ionomers
Fluorine
Lithium
Electrolytes
fluorine
2 Citations (Scopus)
functionals
Density functional theory
dissociation
density functional theory
Charge density
6 Citations (Scopus)

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