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2017
1 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: Research - peer-reviewArticle

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: Research - peer-reviewArticle

torsion
Torsional stress
molecules
Molecules
rotors

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: Research - peer-reviewArticle

valence
hydrogen
Chemical reactions
Hydrogen
Molecular orbitals
9 Citations
electronic structure
Electronic structure
Iron
approximation
functionals
4 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: Research - peer-reviewArticle

Nanowires
Metals
zirconium oxide
Zirconia
Atomic layer deposition
6 Citations
charge distribution
density functional theory
molecules
Charge distribution
Density functional theory
1 Citations
Rate constants
Oxygen
Atoms
Kinetics
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: Research - peer-reviewArticle

Benzoates
Metals
Crystalline materials
Pyrene
pyrene

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: Research - peer-reviewArticle

thermochemistry
chemistry
electronic structure
Thermochemistry
Vibrational spectra

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: Research - peer-reviewArticle

Rate constants
Degradation
Kinetics
Hydrogen Peroxide
Atmosphere
5 Citations
density functional theory
ground state
excitation
Excited states
Ground state
Polyenes
1,3-butadiene
Butadiene
Ground state
Density functional theory
3 Citations
Density functional theory
Potential energy surfaces
Excitation energy
Photochemical reactions
Excited states
molecular physics
quantum chemistry
intersections
cones
potential energy
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: Research - peer-reviewArticle

partitions
estimating
Torsional stress
optimization
Electronic structure
2 Citations
dissociation
density functional theory
energy
Density functional theory
ferrocene
2 Citations
dissociation
density functional theory
energy
Density functional theory
ferrocene
1 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: Research - peer-reviewArticle

electronic spectra
absorption spectra
Absorption spectra
electronics
excitation
4 Citations
Photodissociation
Potential energy surfaces
Excited states
Ground state
methylphenylsulfide

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: Research - peer-reviewArticle

photodissociation
simulation
Photodissociation
Trajectories
methylphenylsulfide
4 Citations
Density functional theory
Wave functions
Electrons
Shells (structures)
Electron correlations
10 Citations
Excitation energy
Energy gap
Semiconductor materials
Excited states
Costs
5 Citations
molecular excitation
excitation
energy
Excitation energy
Energy gap

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: Research - peer-reviewArticle

functionals
Carrier concentration
gradients
ranking
Electronic structure

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

Varga, Z., Verma, P. & Truhlar, D. G. Sep 13 2017 In : Journal of the American Chemical Society. 139, 36, p. 12569-12578 10 p.

Research output: Research - peer-reviewArticle

Ions
Atoms
Electrons
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: Research - peer-reviewArticle

kinetics
hydrogen
atoms
Hydrogen
Atoms
polarons
functionals
solid state
defects
energy
10 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: Research - peer-reviewArticle

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

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: Research - peer-reviewArticle

Density functional theory
Ionization potential
4 Citations
Density functional theory
Iron
Costs
Ligands
isotope effect
reaction kinetics
benzene
temperature dependence
kinetics

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: Research - peer-reviewArticle

Wave functions
wave functions
electrons
Electron correlations
Electrons
1 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: Research - peer-reviewArticle

Molecular mechanics
energy
Plutonium
Physisorption
Charge distribution
1 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: Research - peer-reviewArticle

potential energy
collisions
Potential energy surfaces
Ground state
Electronic structure
3 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: Research - peer-reviewArticle

potential energy
electronic structure
collisions
geometry
Potential energy surfaces
7 Citations
metal compounds
perturbation theory
transition metals
dissociation
density functional theory
4 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: Research - peer-reviewArticle

diatomic molecules
functionals
dissociation
electronic structure
energy
7 Citations

Reaction of SO2 with OH in the atmosphere

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

Research output: Research - peer-reviewArticle

atmospheres
Rate constants
temperature dependence
Temperature
oxidation
4 Citations
Physics
Databases

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: Research - peer-reviewArticle

Benzoic Acid
Modulators
Crystals
Benzoic acid
diphenyl
1 Citations

Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization

Ye, J., Gagliardi, L., Cramer, C. J. & Truhlar, D. G. Jan 1 2017 In : Journal of Catalysis. 354, p. 278-286 9 p.

Research output: Research - peer-reviewArticle

dimerization
catalytic activity
ethylene
catalysts
atoms
electrons
Electrons
Equations of motion
Cations
Derivatives
3 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: Research - peer-reviewArticle

functionals
metal surfaces
transition metals
adsorption
energy

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: Research - peer-reviewReview article

Cracks
2016
3 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: Research - peer-reviewArticle

hydrocarbons
molecules
interactions
Adsorbates
Hydrocarbons
9 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: Research - peer-reviewArticle

ribose
ancestry
enzymes
Ribose
Dermatoglyphics
4 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: Research - peer-reviewArticle

trajectories
energy
Trajectories
Scattering
Direction compound
31 Citations

Atmospheric Chemistry of Criegee Intermediates: Unimolecular Reactions and Reactions with Water

Long, B., Bao, J. L. & Truhlar, D. G. Nov 2 2016 In : Journal of the American Chemical Society. 138, 43, p. 14409-14422 14 p.

Research output: Research - peer-reviewArticle

Atmospheric chemistry
Hydrogen
Water
Troposphere
Oxides