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2018

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

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
Density functional theory
density functional theory
electronics
excitation
Excitation energy
Electric autotransformers
topology
protons
metals
field theory (physics)
3 Citations

Computational design of functionalized metal-organic framework nodes for catalysis

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

Research output: Contribution to journalArticle

Catalysis
Electric autotransformers
Metals
Natural gas
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

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

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

Molecular physics
Transition metal compounds
molecular physics
Spin dynamics
Quantum chemistry
1 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

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

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. Jan 1 2018 (Accepted/In press) In : Angewandte Chemie - International Edition.

Research output: Contribution to journalArticle

Oxidation
Cations
Electrons
Positive ions
Metals
1 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

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
2017
4 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
1 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
5 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
Nanoflowers

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
15 Citations
Electronic structure
Iron
electronic structure
functionals
Electron energy levels
10 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 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 journalArticle

Nanowires
Zirconia
Metals
Atomic layer deposition
X-Ray Absorption Spectroscopy
9 Citations
Charge distribution
charge distribution
Density functional theory
density functional theory
functionals
3 Citations
Rate constants
oxygen atoms
methylidyne
Oxygen
Atoms
1 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

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
6 Citations
Excited states
Ground state
Density functional theory
density functional theory
ground state
Polyenes
Butadiene
Ground state
Reaction Time
Density functional theory
4 Citations
Density functional theory
Potential energy surfaces
Excitation energy
Photochemical reactions
Excited states
Molecular physics
Agricultural runoff
molecular physics
Hamiltonians
Quantum chemistry
2 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
5 Citations
Density functional theory
dissociation
density functional theory
self consistent fields
energy
3 Citations
Density functional theory
dissociation
density functional theory
Electronic structure
energy
2 Citations

Franck-Condon Models for Simulating the Band Shape of Electronic Absorption Spectra

Li, S. L. & Truhlar, D. G. Jun 13 2017 In : Journal of Chemical Theory and Computation. 13, 6, p. 2823-2830 8 p.

Research output: Contribution to journalArticle

electronic spectra
Absorption spectra
absorption spectra
electronics
Potential energy surfaces
5 Citations
Photodissociation
Potential energy surfaces
Excited states
photodissociation
Ground state

Full-dimensional multi-state simulation of the photodissociation of thioanisole

Li, S. L. & Truhlar, D. G. Jul 28 2017 In : Journal of Chemical Physics. 147, 4, 044311

Research output: Contribution to journalArticle

Photodissociation
photodissociation
Trajectories
Stretching
trajectories
12 Citations
Density functional theory
Wave functions
Shells (structures)
Electron correlations
Electrons
11 Citations
Excitation energy
Energy gap
Semiconductor materials
Excited states
Rydberg states
6 Citations
molecular excitation
Excitation energy
Energy gap
functionals
Semiconductor materials
3 Citations

How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+?

Wang, Y., Wang, X., Truhlar, D. G. & He, X. Dec 12 2017 In : Journal of Chemical Theory and Computation. 13, 12, p. 6068-6077 10 p.

Research output: Contribution to journalArticle

functionals
Carrier concentration
ranking
gradients
Electronic structure
2 Citations

Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2

Varga, Z., Verma, P. & Truhlar, D. G. Jan 1 2017 In : Journal of the American Chemical Society. 139, 36, p. 12569-12578 10 p.

Research output: Contribution to journalArticle

Electrons
Ions
Atoms
Excited states
Electronic states

Kinetics and branching fractions of the hydrogen abstraction reaction from methyl butenoates by H atoms

Li, X., You, X., Law, C. K. & Truhlar, D. G. Jan 1 2017 In : Physical Chemistry Chemical Physics. 19, 25, p. 16563-16575 13 p.

Research output: Contribution to journalArticle

Hydrogen
Atoms
Kinetics
kinetics
hydrogen
Polarons
polarons
functionals
Energy gap
solid state
17 Citations

Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems

Gagliardi, L., Truhlar, D. G., Manni, G. L., Carlson, R. K., Hoyer, C. E. & Bao, J. L. Jan 1 2017 In : Accounts of Chemical Research. 50, 1, p. 66-73 8 p.

Research output: Contribution to journalArticle

Wave functions
Density functional theory
Potential energy
Excited states
Transition metals
Computation theory
Perturbation techniques
Chemical bonds
chemical bonds
Density functional theory
Excitation energy
Excited states
Electron energy levels
Density functional theory
density functional theory

Multiconfiguration Pair-Density Functional Theory Is Free from Delocalization Error

Bao, J. L., Wang, Y., He, X., Gagliardi, L. & Truhlar, D. G. Nov 16 2017 In : Journal of Physical Chemistry Letters. 8, 22, p. 5616-5620 5 p.

Research output: Contribution to journalArticle

Density functional theory
Ionization potential
7 Citations
Density functional theory
Iron
Ligands
Costs
Benzene
Isotopes
isotope effect
Reaction rates
Hydrogen