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2017
9 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
15 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
20 Citations
Electronic structure
Iron
electronic structure
functionals
Electron energy levels
13 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
13 Citations
Charge distribution
charge distribution
Density functional theory
density functional theory
functionals
4 Citations
Rate constants
oxygen atoms
methylidyne
Oxygen
Atoms
2 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
7 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
Density functional theory
Potential energy surfaces
Excitation energy
Photochemical reactions
Excited states
2 Citations
Molecular physics
Agricultural runoff
molecular physics
Hamiltonians
Quantum chemistry
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
3 Citations
Density functional theory
dissociation
density functional theory
Electronic structure
energy
5 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
8 Citations
Photodissociation
Potential energy surfaces
Excited states
photodissociation
Ground state
1 Citations

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
18 Citations
Density functional theory
Wave functions
Shells (structures)
Electron correlations
Electrons
14 Citations
Excitation energy
Energy gap
Semiconductor materials
Excited states
Rydberg states
8 Citations
molecular excitation
Excitation energy
Energy gap
functionals
Semiconductor materials
5 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
3 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
2 Citations

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
2 Citations
Polarons
polarons
functionals
Energy gap
solid state
29 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
2 Citations
Computation theory
Perturbation techniques
Chemical bonds
chemical bonds
Density functional theory
1 Citations
Excitation energy
Excited states
Electron energy levels
Density functional theory
density functional theory
7 Citations

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
11 Citations
Density functional theory
Iron
Ligands
Costs
Benzene
Isotopes
isotope effect
Reaction rates
Hydrogen
2 Citations

On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking

Carlson, R. K., Truhlar, D. G. & Gagliardi, L., Jul 27 2017, In : Journal of Physical Chemistry A. 121, 29, p. 5540-5547 8 p.

Research output: Contribution to journalArticle

Wave functions
wave functions
Electron correlations
electrons
Electrons
2 Citations

Physical Molecular Mechanics Method for Damped Dispersion

Verma, P., Wang, B., Fernandez, L. E. & Truhlar, D. G., Apr 13 2017, In : Journal of Physical Chemistry A. 121, 14, p. 2855-2862 8 p.

Research output: Contribution to journalArticle

Molecular mechanics
Plutonium
Physisorption
Charge distribution
plutonium
4 Citations

Potential energy surfaces for O + O2 collisions

Varga, Z., Paukku, Y. & Truhlar, D. G., Oct 21 2017, In : Journal of Chemical Physics. 147, 15, 154312

Research output: Contribution to journalArticle

Potential energy surfaces
potential energy
Ground state
Electronic structure
collisions
9 Citations

Potential energy surfaces of quintet and singlet O4

Paukku, Y., Yang, K. R., Varga, Z., Song, G., Bender, J. D. & Truhlar, D. G., Jul 21 2017, In : Journal of Chemical Physics. 147, 3, 034301

Research output: Contribution to journalArticle

Potential energy surfaces
Electronic structure
potential energy
algae
electronic structure
16 Citations
Transition metal compounds
metal compounds
Density functional theory
perturbation theory
transition metals
6 Citations

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: A challenge for electronic structure theory

Bao, J. L., Zhang, X., Xu, X. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 8, p. 5839-5854 16 p.

Research output: Contribution to journalArticle

Bond length
diatomic molecules
functionals
Electronic structure
dissociation
14 Citations

Reaction of SO2 with OH in the atmosphere

Long, B., Bao, J. L. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 11, p. 8091-8100 10 p.

Research output: Contribution to journalArticle

Rate constants
atmospheres
temperature dependence
Atmospheric chemistry
Oxidation
16 Citations
Physics
Databases
2 Citations

Role of a Modulator in the Synthesis of Phase-Pure NU-1000

Webber, T. E., Liu, W. G., Desai, S. P., Lu, C. C., Truhlar, D. G. & Penn, R. L., Nov 15 2017, In : ACS Applied Materials and Interfaces. 9, 45, p. 39342-39346 5 p.

Research output: Contribution to journalArticle

Benzoic Acid
Benzoic acid
Modulators
Crystals
Carboxylic Acids
2 Citations
Dimerization
dimerization
catalytic activity
Catalyst activity
Ethylene
5 Citations
Electrons
Equations of motion
Cations
electrons
Derivatives
8 Citations

Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces

Duanmu, K. & Truhlar, D. G., Feb 14 2017, In : Journal of Chemical Theory and Computation. 13, 2, p. 835-842 8 p.

Research output: Contribution to journalArticle

functionals
metal surfaces
Transition metals
transition metals
Adsorption
13 Citations

Variational transition state theory: Theoretical framework and recent developments

Bao, J. L. & Truhlar, D. G., Dec 21 2017, In : Chemical Society Reviews. 46, 24, p. 7548-7596 49 p.

Research output: Contribution to journalReview article

Cracks
2016
5 Citations

Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules

Verma, P., Maurice, R. & Truhlar, D. G., May 12 2016, In : Journal of Physical Chemistry C. 120, 18, p. 9933-9948 16 p.

Research output: Contribution to journalArticle

Adsorbates
Hydrocarbons
hydrocarbons
Molecules
functionals
15 Citations

An Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based Cofactors

Laurino, P., Tóth-Petróczy, Á., Meana-Pañeda, R., Lin, W., Truhlar, D. G. & Tawfik, D. S., Mar 3 2016, In : PLoS Biology. 14, 3, e1002396

Research output: Contribution to journalArticle

Ribose
ribose
Dermatoglyphics
ancestry
Enzymes
8 Citations

A quasiclassical trajectory study of the N2(X 1Σ) + O(3 P) → NO(X 2Π) + N(4 S) reaction

Lin, W., Meana-Pañeda, R., Varga, Z. & Truhlar, D. G., Jun 21 2016, In : Journal of Chemical Physics. 144, 23, 234314

Research output: Contribution to journalArticle

Trajectories
trajectories
Scattering
Potential energy surfaces
collisions