| Minimally augmented Karlsruhe basis sets J Zheng, X Xu, DG Truhlar Theoretical Chemistry Accounts 128, 295-305, 2011 | 878 | 2011 |
| Perspectives on basis sets beautiful: Seasonal plantings of diffuse basis functions E Papajak, J Zheng, X Xu, HR Leverentz, DG Truhlar Journal of chemical theory and computation 7 (10), 3027-3034, 2011 | 746 | 2011 |
| How well can modern density functionals predict internuclear distances at transition states? X Xu, IM Alecu, DG Truhlar Journal of Chemical Theory and Computation 7 (6), 1667-1676, 2011 | 169 | 2011 |
| Adsorption on Fe-MOF-74 for C1–C3 hydrocarbon separation P Verma, X Xu, DG Truhlar The Journal of Physical Chemistry C 117 (24), 12648-12660, 2013 | 149 | 2013 |
| Kinetics of the methanol reaction with OH at interstellar, atmospheric, and combustion temperatures LG Gao, J Zheng, A Fernández-Ramos, DG Truhlar, X Xu Journal of the American Chemical Society 140 (8), 2906-2918, 2018 | 141 | 2018 |
| Do practical standard coupled cluster calculations agree better than Kohn–Sham calculations with currently available functionals when compared to the best available … X Xu, W Zhang, M Tang, DG Truhlar Journal of chemical theory and computation 11 (5), 2036-2052, 2015 | 131 | 2015 |
| Accuracy of effective core potentials and basis sets for density functional calculations, including relativistic effects, as illustrated by calculations on arsenic compounds X Xu, DG Truhlar Journal of chemical theory and computation 7 (9), 2766-2779, 2011 | 115 | 2011 |
| Photodissociation dynamics of phenol: Multistate trajectory simulations including tunneling X Xu, J Zheng, KR Yang, DG Truhlar Journal of the American Chemical Society 136 (46), 16378-16386, 2014 | 114 | 2014 |
| Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol KR Yang, X Xu, J Zheng, DG Truhlar Chemical Science 5 (12), 4661-4680, 2014 | 103 | 2014 |
| Density functional theory of open-shell systems. the 3d-series transition-metal atoms and their cations S Luo, B Averkiev, KR Yang, X Xu, DG Truhlar Journal of chemical theory and computation 10 (1), 102-121, 2014 | 88 | 2014 |
| Diabatization based on the dipole and quadrupole: The DQ method CE Hoyer, X Xu, D Ma, L Gagliardi, DG Truhlar The Journal of chemical physics 141 (11), 2014 | 84 | 2014 |
| Single atom catalysts supported on N-doped graphene toward fast kinetics in Li–S batteries: a theoretical study X Han, Z Zhang, X Xu Journal of Materials Chemistry A 9 (20), 12225-12235, 2021 | 82 | 2021 |
| Performance of effective core potentials for density functional calculations on 3d transition metals X Xu, DG Truhlar Journal of Chemical Theory and Computation 8 (1), 80-90, 2012 | 74 | 2012 |
| Benchmark calculations for bond dissociation enthalpies of unsaturated methyl esters and the bond dissociation enthalpies of methyl linolenate X Li, X Xu, X You, DG Truhlar The Journal of Physical Chemistry A 120 (23), 4025-4036, 2016 | 71 | 2016 |
| Diabatic molecular orbitals, potential energies, and potential energy surface couplings by the 4-fold way for photodissociation of phenol X Xu, KR Yang, DG Truhlar Journal of Chemical Theory and Computation 9 (8), 3612-3625, 2013 | 67 | 2013 |
| Configuration interaction-corrected Tamm–Dancoff approximation: A time-dependent density functional method with the correct dimensionality of conical intersections SL Li, AV Marenich, X Xu, DG Truhlar The journal of physical chemistry letters 5 (2), 322-328, 2014 | 61 | 2014 |
| Methanol triggered ligand flip isomerization in a binuclear copper (I) complex and the luminescence response YJ Li, ZY Deng, XF Xu, HB Wu, ZX Cao, QM Wang Chemical Communications 47 (32), 9179-9181, 2011 | 61 | 2011 |
| Combined Self-Consistent-Field and Spin-Flip Tamm–Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry X Xu, S Gozem, M Olivucci, DG Truhlar The Journal of Physical Chemistry Letters 4 (2), 253-258, 2013 | 60 | 2013 |
| Efficient heteronuclear diatom electrocatalyst for nitrogen reduction reaction: Pd–Nb diatom supported on black phosphorus Z Zhang, X Xu ACS Applied Materials & Interfaces 12 (51), 56987-56994, 2020 | 59 | 2020 |
| Ligand-and anion-controlled formation of silver alkynyl oligomers from soluble precursors ML Chen, XF Xu, ZX Cao, QM Wang Inorganic chemistry 47 (6), 1877-1879, 2008 | 52 | 2008 |
Donald TruhlarUniversity of Minnesotaכתובת אימייל מאומתת בדומיין umn.edu
