C. Hoyer, G. Li Manni, D.G. Truhlar, L. Gagliardi, Controversial electronic structures and energies of Fe2, Fe+2, and Fe-2 resolved by RASPT2 calculations, J. Chem. Phys 2014, 141, 204309 DOI: 10.1063/1.4901718
K. R. Yang, X. Xu, J. Zheng, and D. G. Truhlar, Full-Dimensional Potentials and State Couplings and Multidimensional Tunneling Calculations for the Photodissociation of Phenol, Chemical Science, online as Advance Article. dx.doi.org/10.1039/c4sc01967a
C. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar, Diabatization Based on the Dipole and Quadrupole: The DQ Method, Journal of Chemical Physics 2014, 141, 114104/1-11 dx.doi.org/10.1063/1.4894472
S. L. Li and D. G. Truhlar, Testing Time-Dependent Density Functional Theory with Depopulated Molecular Orbitals for Predicting Electronic Excitation Energies of Valence, Rydberg, and Charge-Transfer States and Potential Energies Near a Conical Intersection, Journal of Chemical Physics 2014, 141, 104106/1-8 dx.doi.org/10.1063/1.4894522
A. Marenich, C. J. Cramer, and D. G. Truhlar, Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling, Journal of Physical Chemistry B, online as Article ASAP. dx.doi.org/10.1021/jp506293w (William L. Jorgensen Festschrift)
X. Xu, K. R. Yang, and D. G. Truhlar, Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms, Journal of Chemical Theory and Computation 2014, 10, 2070-2084 dx.doi.org/10.1021/ct500128s
J. Zheng, X. Xu, R. Meana-Pañeda, and D. G. Truhlar, Army Ants Tunneling for Classical Simulations,Chemical Science, 2014, 5, 2091-2099 dx.doi.org/10.1039/C3SC53290a
S. L. Li, A. V. Marenich, X. Xu, and D. G. Truhlar, Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections, Journal of Physical Chemistry Letters 2014, 5, 322-328 dx.doi.org/10.1021/jz402549p
K. R. Yang, X. Xu, and D. G. Truhlar, Anchor Points Reactive Potential for Bond-Breaking Reactions, Journal of Chemical Theory and Computation 2014, 10, 924-933 dx.doi.org/10.1021/ct401074s
J. Zheng, Meana-Pañeda, and D. G. Truhlar, Including Tunneling in Non-Born-Oppenheimer Simulations, Journal of Physical Chemistry Letters, 2014, 5 (11), pp 2039-2043 DOI: 10.1021/jz500653m
G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi, Multi-Configuration Pair-Density Functional Theory, Journal of Chemical Theory and Computation, 2014, 10, 3669–3680 dx.doi.org/10.1021/ct500483t
A. V. Marenich, Junming Ho, Michelle L. Coote, Christopher J. Cramer, Donald G. Truhlar, Computational Electrochemistry: Prediction of Liquid-Phase Reduction Potentials, Physical Chemistry Chemical Physics, 2014, 16, pp 15068-15106 DOI: 10.1039/C4CP01572J
L. Luo, L.Balhorn, B. Vlaisavljevich, D. Ma, Ju. Choi, L. Gagliardi, and C. D.Frisbie, Hopping Transport and Current Rectification in Donor-Acceptor Molecular Diodes, Journal of the American Chemical Society, Publication Date (Web): October 21, 2014 DOI: 10.1021/jp507044n
A.V. Marenich; C.J. Cramer; D.G. Truhlar Uniform Treatment of Solute–Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability J. Chem. Theory Comput, 2013, 9 (8), pp 3649-3659 DOI: 10.1021/ct400329u Highlights
H. Shan, B. Austin, W. Jong, L. Oliker, N. Wright Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC platforms International Workshop on Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems (PMBS13), Denver CO, November 17, 2013
K. Lopata and N. Govid Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory J. Chem. Theory Comput, 2013, 9 (11), pp 4939-4946 DOI: 10.1021/ct400569s Highlights
D.W. Silverstein; N. Govind; H.J.J. van Dam; L. Jensen Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory J. Chem. Theory Comput, 2013, 9 (12), pp 5490-5503 DOI: 10.1021/ct4007772 Highlights
Y. Wang; K. Lopata; S.A. Chambers; N. Govind; P.V. Sushko Optical Absorption and Band Gap Reduction in (Fe1–xCrx)2O3 Solid Solutions: A First-Principles Study J. Phys Chem. C., 2013, 117 (48), pp 25504-25512 DOI: 10.1021/jp407496w Highlights
S. E Chamberlin, Y. Wang, K. Lopata, T.C. Kaspar, A. W. Cohn, D. R. Gamelin, N. Govind, P. V. Sushko, S. A Chambers, Optical absorption and spectral photoconductivity in α-(Fe1−xCrx)2O3 solid-solution thin films, Journal of Physics: Condensed Matter 2013, 25, 392002.
G. Li Manni; D. Ma; F. Aquilante; J. Francesco; J. Olsen; L. Gagliardi The SplitGAS method for strong correlation and the challenging case of Cr2. J. Chem. Theory Comput, 2013, 9, pp 3375-3384 DOI: 10.1021/ct400046n
K.R. Yang; X. Xuefei; D.G. Truhlar Direct Diabatization of electronic states by the fourfold way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals. Chem. Phys. Lett., 2013, 573, 84.
X. Xu, K. R. Yang, and D. G. Truhlar, Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface
Couplings by the Fourfold Way for Photodissociation of Phenol, Journal of Chemical Theory and Computation, 2013, 9 (8) , 3612-3625 dx.doi.org/10.1021/ct400447f
X. Xuefei; S. Gozem; M. Olivucci; D.G. Truhlar Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry. J. Phys. Chem. Lett., 2013, 4 (2), 253-258. Published, 10.1021/jz301935x.
M. Isegawa and D. G. Truhlar Valence Excitation Energies of Alkenes, Carbonyl Compounds, and Azabenzenes by Time-Dependent Density Functional Theory: Linear Response of the Ground State Compared to Collinear and Noncollinear Spin-Flip TDDFT with the Tamm-Dancoff Approximation. Journal of Chemical Physics 138, 134111/1-13 2013, dx.doi.org/10.1063/1.4798402
A. Marenich; C. J. Cramer; and D. G. Truhlar Reduced and Quenched Polarizabilities of Interior Atoms in Molecules. Chemical Science, 2013, 4, 2349-2356 dx.doi.org/10.1039/c3sc50242b.