Fingerprint The Fingerprint is created by mining the titles and abstracts of the person's research outputs and projects/funding awards to create an index of weighted terms from discipline-specific thesauri.

  • 12 Similar Profiles
energy Physics & Astronomy
potential energy Physics & Astronomy
Potential energy surfaces Chemical Compounds
Molecules Chemical Compounds
molecules Physics & Astronomy
Atoms Chemical Compounds
approximation Physics & Astronomy
Rate constants Chemical Compounds

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Projects 1999 2019

Photochemical reactions
Density functional theory
Functional materials
Electronic structure
Learning systems
Experiments

Research Output 1968 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. 2017 (Accepted/In press) In : Chemistry - A European Journal.

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. May 7 2017 (Accepted/In press) In : Computational and Theoretical Chemistry.

Research output: Research - peer-reviewArticle

valence
hydrogen
Chemical reactions
Hydrogen
Molecular orbitals
9 Citations
electronic structure
Electronic structure
Iron
approximation
functionals
2 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