Donald G. Truhlar - Publications

Affiliations: 
Chemistry University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Theoretical and Computational Chemistry
Website:
http://www.chem.umn.edu/directory/faculty.lasso?serial=467

494 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Zheng J, Ye J, Ortuño MA, Fulton JL, Gutiérrez OY, Camaioni DM, Motkuri RK, Li Z, Webber TE, Mehdi BL, Browning ND, Penn RL, Farha OK, Hupp JT, Truhlar D, et al. Selective Methane Oxidation to Methanol on Cu-oxo Dimers Stabilized by Zirconia Nodes of NU-1000 Metal-Organic Framework. Journal of the American Chemical Society. PMID 31117650 DOI: 10.1021/jacs.9b02902  1
2018 Zhao Y, Xia L, Liao X, He Q, Zhao MX, Truhlar DG. Extrapolation of high-order correlation energies: the WMS model. Physical Chemistry Chemical Physics : Pccp. PMID 30357169 DOI: 10.1039/c8cp04973d  1
2018 Liu J, Ye J, Li Z, Otake KI, Liao Y, Peters AW, Noh H, Truhlar DG, Gagliardi L, Cramer CJ, Farha OK, Hupp JT. Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization. Journal of the American Chemical Society. PMID 30141922 DOI: 10.1021/jacs.8b06006  1
2018 Ghosh S, Verma P, Cramer CJ, Gagliardi L, Truhlar DG. Combining Wave Function Methods with Density Functional Theory for Excited States. Chemical Reviews. PMID 30044618 DOI: 10.1021/acs.chemrev.8b00193  1
2018 Bao JJ, Dong SS, Gagliardi L, Truhlar DG. Automatic selection of an active space for calculating electronic excitation spectra by MS-CASPT2 or MC-PDFT. Journal of Chemical Theory and Computation. PMID 29486125 DOI: 10.1021/acs.jctc.8b00032  1
2018 Dong SS, Gagliardi L, Truhlar DG. Excitation spectra of retinal by multiconfiguration pair-density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 29484326 DOI: 10.1039/c7cp07275a  1
2018 Stoneburner SJ, Truhlar DG, Gagliardi L. MC-PDFT can calculate singlet-triplet splittings of organic diradicals. The Journal of Chemical Physics. 148: 064108. PMID 29448785 DOI: 10.1063/1.5017132  1
2018 Verma P, Varga Z, Truhlar DG. Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2···ethane, and FeF2···ethylene. The Journal of Physical Chemistry. A. PMID 29420033 DOI: 10.1021/acs.jpca.7b12652  1
2018 Bernales V, Ortuño MA, Truhlar DG, Cramer CJ, Gagliardi L. Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis. Acs Central Science. 4: 5-19. PMID 29392172 DOI: 10.1021/acscentsci.7b00500  1
2018 Yang B, Gagliardi L, Truhlar DG. Transition states of spin-forbidden reactions. Physical Chemistry Chemical Physics : Pccp. PMID 29355254 DOI: 10.1039/c7cp07227a  1
2018 Hu SX, Li WL, Lu JB, Bao JL, Yu HS, Truhlar DG, Gibson JK, Marçalo J, Zhou M, Riedel S, Schwarz WHE, Li J. On Upper Limits of Oxidation-States in Chemistry. Angewandte Chemie (International Ed. in English). PMID 29314484 DOI: 10.1002/anie.201711450  1
2018 Sharma P, Truhlar DG, Gagliardi L. Active Space Dependence in Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 29301088 DOI: 10.1021/acs.jctc.7b01052  1
2018 Gao LG, Zheng J, Fernandez-Ramos A, Truhlar DG, Xu X. Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures. Journal of the American Chemical Society. PMID 29299932 DOI: 10.1021/jacs.7b12773  1
2017 Wu XP, Gagliardi L, Truhlar DG. Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000. Physical Chemistry Chemical Physics : Pccp. PMID 29271426 DOI: 10.1039/c7cp06751h  1
2017 Sand AM, Hoyer CE, Sharkas K, Kidder KM, Lindh R, Truhlar DG, Gagliardi L. Analytic Gradients for Complete Active Space Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 29211966 DOI: 10.1021/acs.jctc.7b00967  1
2017 Shu Y, Parker KA, Truhlar DG. Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam. The Journal of Physical Chemistry. A. PMID 29200293 DOI: 10.1021/acs.jpca.7b11400  1
2017 Zhang W, Ma Y, Santos-López IA, Lownsbury JM, Yu H, Liu WG, Truhlar DG, Campbell CT, Vilches OE. Energetics of van der Waals Adsorption on the Metal-Organic Framework NU-1000 with Zr6-oxo, hydroxo, and aqua nodes. Journal of the American Chemical Society. PMID 29171955 DOI: 10.1021/jacs.7b10360  0.96
2017 Bao JL, Truhlar DG. Variational transition state theory: theoretical framework and recent developments. Chemical Society Reviews. PMID 29165460 DOI: 10.1039/c7cs00602k  1
2017 Sharkas K, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe. The Journal of Physical Chemistry. A. PMID 29136466 DOI: 10.1021/acs.jpca.7b09779  1
2017 Wang Y, Wang X, Truhlar DG, He X. How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+ and Ne8+? Journal of Chemical Theory and Computation. PMID 29111721 DOI: 10.1021/acs.jctc.7b00865  1
2017 Bao JJ, Gagliardi L, Truhlar DG. Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN. Physical Chemistry Chemical Physics : Pccp. PMID 29098207 DOI: 10.1039/c7cp05156e  1
2017 Stoneburner SJ, Shen J, Ajala AO, Piecuch P, Truhlar DG, Gagliardi L. Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data. The Journal of Chemical Physics. 147: 164120. PMID 29096487 DOI: 10.1063/1.4998256  1
2017 Zhang H, Zhang X, Truhlar DG, Xu X. Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition State Theory. The Journal of Physical Chemistry. A. PMID 29095614 DOI: 10.1021/acs.jpca.7b09374  1
2017 Bao JL, Wang Y, He X, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error. The Journal of Physical Chemistry Letters. PMID 29090926 DOI: 10.1021/acs.jpclett.7b02705  1
2017 Webber TE, Liu WG, Desai SP, Lu CC, Truhlar DG, Penn RL. Role of a Modulator in the Synthesis of Phase-Pure NU-1000. Acs Applied Materials & Interfaces. PMID 29090902 DOI: 10.1021/acsami.7b11348  0.6
2017 Varga Z, Paukku Y, Truhlar DG. Potential energy surfaces for O + O2 collisions. The Journal of Chemical Physics. 147: 154312. PMID 29055336 DOI: 10.1063/1.4997169  0.52
2017 Xing L, Bao JL, Wang Z, Zhang F, Truhlar DG. Degradation of carbonyl hydroperoxides in the atmosphere and in combustion. Journal of the American Chemical Society. PMID 29022349 DOI: 10.1021/jacs.7b08297  1
2017 Shu Y, Truhlar DG. Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene? Journal of the American Chemical Society. PMID 28875703 DOI: 10.1021/jacs.7b06283  1
2017 Varga Z, Verma P, Truhlar DG. Hyper Open-Shell States: The Lowest Excited Spin States of O Atom, Fe2+ Ion, and FeF2. Journal of the American Chemical Society. PMID 28809102 DOI: 10.1021/jacs.7b06107  1
2017 Li SL, Truhlar DG. Full-dimensional multi-state simulation of the photodissociation of thioanisole. The Journal of Chemical Physics. 147: 044311. PMID 28764367 DOI: 10.1063/1.4994923  1
2017 Wang Y, Jin X, Yu HS, Truhlar DG, He X. Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics. Proceedings of the National Academy of Sciences of the United States of America. PMID 28739954 DOI: 10.1073/pnas.1705670114  1
2017 Paukku Y, Yang KR, Varga Z, Song G, Bender JD, Truhlar DG. Potential energy surfaces of quintet and singlet O4. The Journal of Chemical Physics. 147: 034301. PMID 28734300 DOI: 10.1063/1.4993624  1
2017 Platero-Prats AE, League AB, Bernales V, Ye J, Gallington LC, Vjunov A, Schweitzer NM, Li Z, Zheng J, Mehdi BL, Stevens AJ, Dohnalkova A, Balasubramanian M, Farha OK, Hupp JT, ... ... Truhlar DG, et al. Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-hydroxo Clusters to Form Hetero-Bimetallic Nanowires. Journal of the American Chemical Society. PMID 28696712 DOI: 10.1021/jacs.7b04997  1
2017 Simon-Carballido L, Bao JL, Alves TV, Meana-Pañeda R, Truhlar DG, Fernandez-Ramos A. Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and its Use to Assess More Approximate Methods. Journal of Chemical Theory and Computation. PMID 28665605 DOI: 10.1021/acs.jctc.7b00451  1
2017 Carlson RK, Truhlar DG, Gagliardi L. On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking. The Journal of Physical Chemistry. A. PMID 28653838 DOI: 10.1021/acs.jpca.7b04259  1
2017 Li X, You X, Law CK, Truhlar DG. Kinetics and branching fractions of the hydrogen abstraction reaction from methyl butenoates by H atoms. Physical Chemistry Chemical Physics : Pccp. PMID 28612859 DOI: 10.1039/c7cp01686g  0.88
2017 Ghosh S, Cramer CJ, Truhlar DG, Gagliardi L. Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems. Chemical Science. 8: 2741-2750. PMID 28553509 DOI: 10.1039/c6sc05036k  1
2017 Li SL, Truhlar DG. Franck-Condon Models for Simulating the Band Shape of Electronic Absorption Spectra. Journal of Chemical Theory and Computation. PMID 28489367 DOI: 10.1021/acs.jctc.7b00325  1
2017 Verma P, Varga Z, Klein JEMN, Cramer CJ, Que L, Truhlar DG. Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes. Physical Chemistry Chemical Physics : Pccp. PMID 28484765 DOI: 10.1039/c7cp01263b  1
2017 Verma P, Truhlar DG. Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules? Physical Chemistry Chemical Physics : Pccp. PMID 28474021 DOI: 10.1039/c7cp01576c  1
2017 Bao JL, Xing L, Truhlar DG. Dual-level method for estimating multi-structural partition functions with torsional anharmonicity. Journal of Chemical Theory and Computation. PMID 28467711 DOI: 10.1021/acs.jctc.7b00232  1
2017 Wilbraham L, Verma P, Truhlar DG, Gagliardi L, Ciofini I. Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost. The Journal of Physical Chemistry Letters. 2026-2030. PMID 28436662 DOI: 10.1021/acs.jpclett.7b00570  1
2017 Shu Y, Parker KA, Truhlar DG. Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method That Correctly Describes S1/S0 Conical Intersections. The Journal of Physical Chemistry Letters. PMID 28418680 DOI: 10.1021/acs.jpclett.7b00594  0.76
2017 Verma P, Wang B, Fernandez LE, Truhlar DG. A Physical Molecular Mechanics Method for Damped Dispersion. The Journal of Physical Chemistry. A. PMID 28328203 DOI: 10.1021/acs.jpca.7b02384  1
2017 Long B, Bao JL, Truhlar DG. Reaction of SO2 with OH in the atmosphere. Physical Chemistry Chemical Physics : Pccp. PMID 28265640 DOI: 10.1039/c7cp00497d  1
2017 Li SL, Truhlar DG. Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole. The Journal of Chemical Physics. 146: 064301. PMID 28201879 DOI: 10.1063/1.4975121  1
2017 Bao JL, Zhang X, Xu X, Truhlar DG. Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory. Physical Chemistry Chemical Physics : Pccp. PMID 28177019 DOI: 10.1039/c6cp08896a  1
2017 Meana-Pañeda R, Xu X, Ma H, Truhlar DG. Computational Kinetics of Triplet Oxygen Atoms by Variational Transition State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH. The Journal of Physical Chemistry. A. PMID 28140597 DOI: 10.1021/acs.jpca.6b10600  1
2017 Grofe A, Qu Z, Truhlar DG, Li H, Gao J. Diabatic-At-Construction (DAC) Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory. Journal of Chemical Theory and Computation. PMID 28135420 DOI: 10.1021/acs.jctc.6b01176  1
2017 Sand AM, Truhlar DG, Gagliardi L. Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene. The Journal of Chemical Physics. 146: 034101. PMID 28109218 DOI: 10.1063/1.4973709  1
2017 Dong X, Yu H, Ma Y, Bao JL, Truhlar DG, Wang Y, Xia Y. All-Organic Rechargeable Battery with Reversibility Supported by "Water-in-Salt" Electrolyte. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28075043 DOI: 10.1002/chem.201700063  1
2016 Verma P, Truhlar DG. HLE16: A Local Kohn-Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies. The Journal of Physical Chemistry Letters. PMID 28033712 DOI: 10.1021/acs.jpclett.6b02757  1
2016 Bao JL, Odoh SO, Gagliardi L, Truhlar DG. Predicting Bond Dissociation Energies of Transition Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs. Journal of Chemical Theory and Computation. PMID 28001390 DOI: 10.1021/acs.jctc.6b01102  1
2016 Gagliardi L, Truhlar DG, Li Manni G, Carlson RK, Hoyer CE, Bao JL. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems. Accounts of Chemical Research. PMID 28001359 DOI: 10.1021/acs.accounts.6b00471  1
2016 Duanmu K, Truhlar DG. Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces. Journal of Chemical Theory and Computation. PMID 27983852 DOI: 10.1021/acs.jctc.6b01156  0.32
2016 Bao JL, Zhang X, Truhlar DG. Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 27834727 DOI: 10.1073/pnas.1616208113  1
2016 Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, ... Truhlar DG, et al. Blind test of density-functional-based methods on intermolecular interaction energies. The Journal of Chemical Physics. 145: 124105. PMID 27782652 DOI: 10.1063/1.4961095  0.72
2016 Yu HS, Li SL, Truhlar DG. Perspective: Kohn-Sham density functional theory descending a staircase. The Journal of Chemical Physics. 145: 130901. PMID 27782430 DOI: 10.1063/1.4963168  1
2016 Akin ST, Zamudio-Bayer V, Duanmu K, Leistner G, Hirsch K, Buelow C, Lawicki A, Terasaki A, von Issendorff B, Truhlar DG, Lau JT, Duncan MA. Size-Dependent Ligand Quenching of Ferromagnetism in Co3(benzene)n+ Clusters Studied with XMCD Spectroscopy. The Journal of Physical Chemistry Letters. PMID 27779876 DOI: 10.1021/acs.jpclett.6b01839  0.44
2016 Gallington LC, Kim IS, Liu WG, Yakovenko AA, Platero-Prats AE, Li Z, Wang TC, Hupp JT, Farha OK, Truhlar DG, Martinson AB, Chapman KW. Regioselective Atomic Layer Deposition in Metal-Organic Frameworks Directed by Dispersion Interactions. Journal of the American Chemical Society. PMID 27696836 DOI: 10.1021/jacs.6b08711  0.6
2016 Long B, Bao JL, Truhlar DG. Atmospheric Chemistry of Criegee Intermediates. Unimolecular Reactions and Reactions with Water. Journal of the American Chemical Society. PMID 27682870 DOI: 10.1021/jacs.6b08655  1
2016 Bao JL, Sand A, Gagliardi L, Truhlar DG. Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals. Journal of Chemical Theory and Computation. PMID 27438755 DOI: 10.1021/acs.jctc.6b00569  1
2016 Lin W, Meana-Pañeda R, Varga Z, Truhlar DG. A quasiclassical trajectory study of the N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S) reaction. The Journal of Chemical Physics. 144: 234314. PMID 27334169 DOI: 10.1063/1.4954042  0.8
2016 Yu HS, Truhlar DG. Oxidation State 10 Exists. Angewandte Chemie (International Ed. in English). PMID 27273799 DOI: 10.1002/anie.201604670  0.88
2016 Bao JL, Zhang X, Truhlar DG. Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation. Physical Chemistry Chemical Physics : Pccp. PMID 27273734 DOI: 10.1039/c6cp02765b  1
2016 Tang B, Huang S, Fang Y, Hu J, Malonzo C, Truhlar DG, Stein A. Mechanism of electrochemical lithiation of a metal-organic framework without redox-active nodes. The Journal of Chemical Physics. 144: 194702. PMID 27208960 DOI: 10.1063/1.4948706  1
2016 Hoyer CE, Parker K, Gagliardi L, Truhlar DG. The DQ and DQΦ electronic structure diabatization methods: Validation for general applications. The Journal of Chemical Physics. 144: 194101. PMID 27208930 DOI: 10.1063/1.4948728  1
2016 Li X, Xu X, You X, Truhlar DG. Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate. The Journal of Physical Chemistry. A. PMID 27191950 DOI: 10.1021/acs.jpca.6b02600  1
2016 Borycz J, Paier J, Verma P, Darago LE, Xiao DJ, Truhlar DG, Long JR, Gagliardi L. Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O. Inorganic Chemistry. PMID 27136308 DOI: 10.1021/acs.inorgchem.6b00467  1
2016 Nangia S, Jasper AW, Miller TF, Truhlar DG. Erratum: "Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method" [J. Chem. Phys. 120, 3586 (2004)]. The Journal of Chemical Physics. 144: 139901. PMID 27059592 DOI: 10.1063/1.4944694  1
2016 Bao JL, Truhlar DG. Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations. Physical Chemistry Chemical Physics : Pccp. PMID 27009479 DOI: 10.1039/c6cp00816j  1
2016 Laurino P, Tóth-Petróczy Á, Meana-Pañeda R, Lin W, Truhlar DG, Tawfik DS. An Ancient Fingerprint Indicates the Common Ancestry of Rossmann-Fold Enzymes Utilizing Different Ribose-Based Cofactors. Plos Biology. 14: e1002396. PMID 26938925 DOI: 10.1371/journal.pbio.1002396  1
2016 Bao JL, Zheng J, Truhlar DG. Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory. Journal of the American Chemical Society. PMID 26841076 DOI: 10.1021/jacs.5b11938  1
2016 Mielke SL, Truhlar DG. A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies. The Journal of Chemical Physics. 144: 034110. PMID 26801023 DOI: 10.1063/1.4939869  1
2016 Hoyer CE, Ghosh S, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory is as Acccurate as CASPT2 for Electronic Excitation. The Journal of Physical Chemistry Letters. PMID 26794241 DOI: 10.1021/acs.jpclett.5b02773  1
2016 Hoyer CE, Li Manni G, Truhlar DG, Gagliardi L. Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2 (+)), and anionic (Fe2 (-)) species" [J. Chem. Phys. 142, 244304 (2015)]. The Journal of Chemical Physics. 144: 027101. PMID 26772588 DOI: 10.1063/1.4939241  1
2016 Varga Z, Meana-Pañeda R, Song G, Paukku Y, Truhlar DG. Potential energy surface of triplet N2O2. The Journal of Chemical Physics. 144: 024310. PMID 26772574 DOI: 10.1063/1.4939008  1
2016 Lin W, Varga Z, Song G, Paukku Y, Truhlar DG. Global triplet potential energy surfaces for the N2(X(1)Σ) + O((3)P) → NO(X(2)Π) + N((4)S) reaction. The Journal of Chemical Physics. 144: 024309. PMID 26772573 DOI: 10.1063/1.4938241  1
2016 Yu HS, He X, Truhlar DG. MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids. Journal of Chemical Theory and Computation. PMID 26722866 DOI: 10.1021/acs.jctc.5b01082  1
2016 Huang S, Wilson BE, Smyrl WH, Truhlar DG, Stein A. Transition-Metal-Doped M-Li8ZrO6 (M = Mn, Fe, Co, Ni, Cu, Ce) as High-Specific-Capacity Li-Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization Chemistry of Materials. 28: 746-755. DOI: 10.1021/acs.chemmater.5b03554  1
2015 Hoyer CE, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions. The Journal of Physical Chemistry Letters. 6: 4184-8. PMID 26722961 DOI: 10.1021/acs.jpclett.5b01888  1
2015 Hoyer CE, Gagliardi L, Truhlar DG. Correction to "Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions". The Journal of Physical Chemistry Letters. 6: 5015. PMID 26722705 DOI: 10.1021/acs.jpclett.5b02661  1
2015 Li Manni G, Carlson RK, Luo S, Ma D, Olsen J, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 26691449 DOI: 10.1021/acs.jctc.5b01182  1
2015 Carlson RK, Manni GL, Sonnenberger AL, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics. Journal of Chemical Theory and Computation. PMID 26679862 DOI: 10.1021/acs.jctc.5b01154  1
2015 Carlson RK, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2.) Journal of Chemical Theory and Computation. PMID 26666780 DOI: 10.1021/acs.jctc.5b01153  1
2015 Bao JL, Sripa P, Truhlar DG. Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O. Physical Chemistry Chemical Physics : Pccp. PMID 26658549 DOI: 10.1039/c5cp05780a  1
2015 Ghosh S, Sonnenberger AL, Hoyer CE, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. Journal of Chemical Theory and Computation. PMID 26636724 DOI: 10.1021/acs.jctc.5b01116  1
2015 Carlson RK, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2.). Journal of Chemical Theory and Computation. 11: 4077-85. PMID 26575903 DOI: 10.1021/acs.jctc.5b00609  1
2015 Li SL, Truhlar DG. Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme. Journal of Chemical Theory and Computation. 11: 3123-3130. PMID 26575749 DOI: 10.1021/acs.jctc.5b00369  1
2015 Yu H, Truhlar DG. Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms. Journal of Chemical Theory and Computation. 11: 2968-2983. PMID 26575734 DOI: 10.1021/acs.jctc.5b00083  1
2015 Ghosh S, Sonnenberger AL, Hoyer CE, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. Journal of Chemical Theory and Computation. 11: 3643-9. PMID 26574447 DOI: 10.1021/acs.jctc.5b00456  1
2015 Xu X, Zhang W, Tang M, Truhlar DG. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals? Journal of Chemical Theory and Computation. 11: 2036-52. PMID 26574408 DOI: 10.1021/acs.jctc.5b00081  1
2015 Carlson RK, Li Manni G, Sonnenberger AL, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics. Journal of Chemical Theory and Computation. 11: 82-90. PMID 26574206 DOI: 10.1021/ct5008235  1
2015 Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, ... ... Truhlar DG, et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. PMID 26561362 DOI: 10.1002/jcc.24221  1
2015 Galano A, Muñoz-Rugeles L, Alvarez-Idaboy JR, Bao JL, Truhlar DG. Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants. The Journal of Physical Chemistry. A. PMID 26378461 DOI: 10.1021/acs.jpca.5b07662  1
2015 Zheng J, Oyedepo GA, Truhlar DG. Kinetics of the Hydrogen Abstraction Reaction From 2-Butanol by OH Radical. The Journal of Physical Chemistry. A. PMID 26348649 DOI: 10.1021/acs.jpca.5b06121  1
2015 Varga Z, Truhlar DG. B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule. Inorganic Chemistry. 54: 8552-9. PMID 26273729 DOI: 10.1021/acs.inorgchem.5b01223  1
2015 Li SL, Xu X, Hoyer CE, Truhlar DG. Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole. The Journal of Physical Chemistry Letters. 3352-3359. PMID 26267410 DOI: 10.1021/acs.jpclett.5b01609  1
2015 Huang S, Wilson BE, Wang B, Fang Y, Buffington K, Stein A, Truhlar DG. Y-doped Li8ZrO6: A Li-Ion Battery Cathode Material with High Capacity. Journal of the American Chemical Society. 137: 10992-1003. PMID 26264394 DOI: 10.1021/jacs.5b04690  1
2015 Bender JD, Valentini P, Nompelis I, Paukku Y, Varga Z, Truhlar DG, Schwartzentruber T, Candler GV. An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions. The Journal of Chemical Physics. 143: 054304. PMID 26254650 DOI: 10.1063/1.4927571  1
2015 Li SL, Xu X, Truhlar DG. Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole. Physical Chemistry Chemical Physics : Pccp. PMID 26088195 DOI: 10.1039/c5cp02461g  1
2015 Xu X, Zheng J, Truhlar DG. Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations. Journal of the American Chemical Society. 137: 8026-9. PMID 26081988 DOI: 10.1021/jacs.5b04845  1
2015 Wang B, Luo S, Truhlar DG. Computational Electrochemistry. Voltages of Lithium-Ion Battery Cathodes. The Journal of Physical Chemistry. B. PMID 26046813 DOI: 10.1021/acs.jpcb.5b03356  1
2015 Bao JL, Seal P, Truhlar DG. Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion-silane and silylene anion-silane polymerization reactions. Physical Chemistry Chemical Physics : Pccp. 17: 15928-35. PMID 26020493 DOI: 10.1039/c5cp01979f  1
2015 Truhlar DG. Transition state theory for enzyme kinetics. Archives of Biochemistry and Biophysics. PMID 26008760 DOI: 10.1016/j.abb.2015.05.004  1
2015 Verma P, Vogiatzis KD, Planas N, Borycz J, Xiao DJ, Long JR, Gagliardi L, Truhlar DG. Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc). Journal of the American Chemical Society. 137: 5770-81. PMID 25882096 DOI: 10.1021/jacs.5b00382  1
2015 Yu HS, Zhang W, Verma P, He X, Truhlar DG. Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals. Physical Chemistry Chemical Physics : Pccp. 17: 12146-60. PMID 25877230 DOI: 10.1039/c5cp01425e  1
2015 Odoh SO, Cramer CJ, Truhlar DG, Gagliardi L. Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks. Chemical Reviews. 115: 6051-111. PMID 25872949 DOI: 10.1021/cr500551h  1
2015 Li SL, Truhlar DG, Schmidt MW, Gordon MS. Model space diabatization for quantum photochemistry. The Journal of Chemical Physics. 142: 064106. PMID 25681886 DOI: 10.1063/1.4907038  1
2015 Mielke SL, Truhlar DG. Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane. The Journal of Chemical Physics. 142: 044105. PMID 25637967 DOI: 10.1063/1.4905526  1
2015 Masgrau L, Truhlar DG. The importance of ensemble averaging in enzyme kinetics. Accounts of Chemical Research. 48: 431-8. PMID 25539028 DOI: 10.1021/ar500319e  1
2015 Marenich AV, Cramer CJ, Truhlar DG. Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics sampling. The Journal of Physical Chemistry. B. 119: 958-67. PMID 25159827 DOI: 10.1021/jp506293w  1
2015 Mielke SL, Garrett BC, Fleming DG, Truhlar DG. Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H 2 reaction Molecular Physics. 113: 160-175. DOI: 10.1080/00268976.2014.951416  1
2015 Bao JL, Meana-Pañeda R, Truhlar DG. Multi-path variational transition state theory for chiral molecules: The site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy Chemical Science. 6: 5866-5881. DOI: 10.1039/c5sc01848j  1
2015 Carlson RK, Li Manni G, Sonnenberger AL, Truhlar DG, Gagliardi L. Multiconfiguration pair-density functional theory: Barrier heights and main group and transition metal energetics Journal of Chemical Theory and Computation. 11: 82-90. DOI: 10.1021/ct5008235  1
2015 Bao JL, Yu HS, Duanmu K, Makeev MA, Xu X, Truhlar DG. Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals Acs Catalysis. 5: 2070-2080. DOI: 10.1021/cs501675t  1
2015 Verma P, Maurice R, Truhlar DG. Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc) Journal of Physical Chemistry C. 119: 28499-28511. DOI: 10.1021/acs.jpcc.5b10382  1
2015 Duanmu K, Truhlar DG. Validation of methods for computational catalyst design: Geometries, structures, and energies of neutral and charged silver clusters Journal of Physical Chemistry C. 119: 9617-9626. DOI: 10.1021/acs.jpcc.5b01545  1
2015 Seal P, Zheng J, Truhlar DG. Entropic effects on the free energies of clusters in silane plasmas Journal of Physical Chemistry C. 119: 10085-10101. DOI: 10.1021/acs.jpcc.5b00923  1
2015 Meana-Pañeda R, Paukku Y, Duanmu K, Norman P, Schwartzentruber TE, Truhlar DG. Atomic oxygen recombination at surface defects on reconstructed (0001) α-Quartz exposed to atomic and molecular oxygen Journal of Physical Chemistry C. 119: 9287-9301. DOI: 10.1021/acs.jpcc.5b00120  1
2015 Ghosh S, Sonnenberger AL, Hoyer CE, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer Journal of Chemical Theory and Computation. 11: 3643-3649. DOI: 10.1021/acs.jctc.5b00456  1
2015 Xu X, Zhang W, Tang M, Truhlar DG. Do practical standard coupled cluster calculations agree better than Kohn-Sham calculations with currently available functionals when compared to the best available experimental data for dissociation energies of bonds to 3d transition metals? Journal of Chemical Theory and Computation. 11: 2036-2052. DOI: 10.1021/acs.jctc.5b00081  1
2015 Varga Z, Truhlar DG. Singlet-triplet competition in the low-lying energy states of C4O4-n S n (n = 1-3) molecules Structural Chemistry. 26: 1229-1240. DOI: 10.1007/s11224-015-0633-5  1
2015 Yuan S, Bao JL, Wang L, Xia Y, Truhlar DG, Wang Y. Graphene-Supported Nitrogen and Boron Rich Carbon Layer for Improved Performance of Lithium-Sulfur Batteries Due to Enhanced Chemisorption of Lithium Polysulfides Advanced Energy Materials. DOI: 10.1002/aenm.201501733  1
2014 Janthon P, Luo SA, Kozlov SM, Viñes F, Limtrakul J, Truhlar DG, Illas F. Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals. Journal of Chemical Theory and Computation. 10: 3832-9. PMID 26588528 DOI: 10.1021/ct500532v  0.32
2014 Li Manni G, Carlson RK, Luo S, Ma D, Olsen J, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. 10: 3669-80. PMID 26588512 DOI: 10.1021/ct500483t  1
2014 Fiedler L, Leverentz HR, Nachimuthu S, Friedrich J, Truhlar DG. Nitrogen and Sulfur Compounds in Atmospheric Aerosols: A New Parametrization of Polarized Molecular Orbital Model Chemistry and Its Validation against Converged CCSD(T) Calculations for Large Clusters. Journal of Chemical Theory and Computation. 10: 3129-39. PMID 26588284 DOI: 10.1021/ct5003169  1
2014 Wang B, Truhlar DG. Screened Electrostatic Interactions in Molecular Mechanics. Journal of Chemical Theory and Computation. 10: 4480-7. PMID 26588144 DOI: 10.1021/ct5005142  1
2014 Wang B, Li SL, Truhlar DG. Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes. Journal of Chemical Theory and Computation. 10: 5640-50. PMID 26583247 DOI: 10.1021/ct500790p  1
2014 Zhang W, Truhlar DG, Tang M. Explanation of the Source of Very Large Errors in Many Exchange-Correlation Functionals for Vanadium Dimer. Journal of Chemical Theory and Computation. 10: 2399-409. PMID 26580760 DOI: 10.1021/ct500296a  0.96
2014 Yu H, Truhlar DG. What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange-Correlation Functionals? Journal of Chemical Theory and Computation. 10: 2291-305. PMID 26580750 DOI: 10.1021/ct5000814  0.84
2014 Xu X, Yang KR, Truhlar DG. 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. 10: 2070-84. PMID 26580534 DOI: 10.1021/ct500128s  1
2014 Yang KR, Xu X, Truhlar DG. Anchor Points Reactive Potential for Bond-Breaking Reactions. Journal of Chemical Theory and Computation. 10: 924-33. PMID 26580172 DOI: 10.1021/ct401074s  1
2014 Luo S, Averkiev B, Yang KR, Xu X, Truhlar DG. Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations. Journal of Chemical Theory and Computation. 10: 102-21. PMID 26579895 DOI: 10.1021/ct400712k  1
2014 Luo S, Dibble CJ, Duncan MA, Truhlar DG. Ligand-Mediated Ring → Cube Transformation in a Catalytic Subnanocluster: Co4O4(MeCN)n with n = 1-6. The Journal of Physical Chemistry Letters. 5: 2528-32. PMID 26277940 DOI: 10.1021/jz501167s  1
2014 Zheng J, Meana-Pañeda R, Truhlar DG. Including Tunneling in Non-Born-Oppenheimer Simulations. The Journal of Physical Chemistry Letters. 5: 2039-43. PMID 26273892 DOI: 10.1021/jz500653m  1
2014 Friedrich J, Yu H, Leverentz HR, Bai P, Siepmann JI, Truhlar DG. Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations. The Journal of Physical Chemistry Letters. 5: 666-70. PMID 26270834 DOI: 10.1021/jz500079e  1
2014 Li SL, Marenich AV, Xu X, Truhlar DG. Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections. The Journal of Physical Chemistry Letters. 5: 322-8. PMID 26270707 DOI: 10.1021/jz402549p  1
2014 Hoyer CE, Manni GL, Truhlar DG, Gagliardi L. Controversial electronic structures and energies of Fe2, Fe 2 (+), and Fe 2 (-) resolved by RASPT2 calculations. The Journal of Chemical Physics. 141: 204309. PMID 25429944 DOI: 10.1063/1.4901718  1
2014 Xu X, Zheng J, Yang KR, Truhlar DG. Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling. Journal of the American Chemical Society. 136: 16378-86. PMID 25348802 DOI: 10.1021/ja509016a  1
2014 Hoyer CE, Xu X, Ma D, Gagliardi L, Truhlar DG. Diabatization based on the dipole and quadrupole: the DQ method. The Journal of Chemical Physics. 141: 114104. PMID 25240342 DOI: 10.1063/1.4894472  1
2014 Li SL, Truhlar DG. 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. The Journal of Chemical Physics. 141: 104106. PMID 25217903 DOI: 10.1063/1.4894522  1
2014 Gao J, Truhlar DG, Wang Y, Mazack MJ, Löffler P, Provorse MR, Rehak P. Explicit polarization: a quantum mechanical framework for developing next generation force fields. Accounts of Chemical Research. 47: 2837-45. PMID 25098651 DOI: 10.1021/ar5002186  0.96
2014 Marenich AV, Ho J, Coote ML, Cramer CJ, Truhlar DG. Computational electrochemistry: prediction of liquid-phase reduction potentials. Physical Chemistry Chemical Physics : Pccp. 16: 15068-106. PMID 24958074 DOI: 10.1039/c4cp01572j  1
2014 Xiao DJ, Bloch ED, Mason JA, Queen WL, Hudson MR, Planas N, Borycz J, Dzubak AL, Verma P, Lee K, Bonino F, Crocellà V, Yano J, Bordiga S, Truhlar DG, et al. Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites. Nature Chemistry. 6: 590-5. PMID 24950328 DOI: 10.1038/nchem.1956  1
2014 Wang B, Yang KR, Xu X, Isegawa M, Leverentz HR, Truhlar DG. Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates. Accounts of Chemical Research. 47: 2731-8. PMID 24841937 DOI: 10.1021/ar500068a  0.96
2014 Zheng J, Meana-Pañeda R, Truhlar DG. Prediction of experimentally unavailable product branching ratios for biofuel combustion: the role of anharmonicity in the reaction of isobutanol with OH. Journal of the American Chemical Society. 136: 5150-60. PMID 24650093 DOI: 10.1021/ja5011288  1
2014 Peverati R, Truhlar DG. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 372: 20120476. PMID 24516178 DOI: 10.1098/rsta.2012.0476  1
2014 Bender JD, Doraiswamy S, Truhlar DG, Candler GV. Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: method and application to N4. The Journal of Chemical Physics. 140: 054302. PMID 24511935 DOI: 10.1063/1.4862157  1
2014 Seal P, Truhlar DG. Large entropic effects on the thermochemistry of silicon nanodusty plasma constituents. Journal of the American Chemical Society. 136: 2786-99. PMID 24432718 DOI: 10.1021/ja410498d  1
2014 Lee K, Isley WC, Dzubak AL, Verma P, Stoneburner SJ, Lin LC, Howe JD, Bloch ED, Reed DA, Hudson MR, Brown CM, Long JR, Neaton JB, Smit B, Cramer CJ, ... Truhlar DG, et al. Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. Journal of the American Chemical Society. 136: 698-704. PMID 24313689 DOI: 10.1021/ja4102979  1
2014 Klippenstein SJ, Pande VS, Truhlar DG. Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances. Journal of the American Chemical Society. 136: 528-46. PMID 24283502 DOI: 10.1021/ja408723a  1
2014 Yang KR, Xu X, Zheng J, Truhlar DG. Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol Chemical Science. 5: 4661-4680. DOI: 10.1039/c4sc01967a  1
2014 Li ZH, Truhlar DG. Nanothermodynamics of metal nanoparticles Chemical Science. 5: 2605-2624. DOI: 10.1039/c4sc00052h  1
2014 Zheng J, Xu X, Meana-Pañeda R, Truhlar DG. Army ants tunneling for classical simulations Chemical Science. 5: 2091-2099. DOI: 10.1039/c3sc53290a  1
2014 Luo S, Dibble CJ, Duncan MA, Truhlar DG. Ligand-mediated ring →cube transformation in a catalytic subnanocluster: Co4O4(MeCN)n with n = 1-6 Journal of Physical Chemistry Letters. 5: 2528-2532. DOI: 10.1021/jz501167s  1
2014 Zheng J, Meana-Pañeda R, Truhlar DG. Including tunneling in non-born-oppenheimer simulations Journal of Physical Chemistry Letters. 5: 2039-2043. DOI: 10.1021/jz500653m  1
2014 Friedrich J, Yu H, Leverentz HR, Bai P, Siepmann JI, Truhlar DG. Water 26-mers drawn from bulk simulations: Benchmark binding energies for unprecedentedly large water clusters and assessment of the electrostatically embedded three-body and pairwise additive approximations Journal of Physical Chemistry Letters. 5: 666-670. DOI: 10.1021/jz500079e  1
2014 Li SL, Marenich AV, Xu X, Truhlar DG. Configuration interaction-corrected tamm-dancoff approximation: A time-dependent density functional method with the correct dimensionality of conical intersections Journal of Physical Chemistry Letters. 5: 322-328. DOI: 10.1021/jz402549p  1
2014 Duanmu K, Truhlar DG. Partial ionic character beyond the pauling paradigm: Metal nanoparticles Journal of Physical Chemistry C. 118: 28069-28074. DOI: 10.1021/jp511055k  1
2014 Wang B, Li SL, Truhlar DG. Modeling the partial atomic charges in inorganometallic molecules and solids and charge redistribution in lithium-ion cathodes Journal of Chemical Theory and Computation. 10: 5640-5650. DOI: 10.1021/ct500790p  1
2014 Janthon P, Luo S, Kozlov SM, Viñes F, Limtrakul J, Truhlar DG, Illas F. Bulk properties of transition metals: A challenge for the design of universal density functionals Journal of Chemical Theory and Computation. 10: 3832-3839. DOI: 10.1021/ct500532v  1
2014 Wang B, Truhlar DG. Screened electrostatic interactions in molecular mechanics Journal of Chemical Theory and Computation. 10: 4480-4487. DOI: 10.1021/ct5005142  1
2014 Fiedler L, Leverentz HR, Nachimuthu S, Friedrich J, Truhlar DG. Nitrogen and sulfur compounds in atmospheric aerosols: A new parametrization of polarized molecular orbital model chemistry and its validation against converged CCSD(T) calculations for large clusters Journal of Chemical Theory and Computation. 10: 3129-3139. DOI: 10.1021/ct5003169  1
2014 Zhang W, Truhlar DG, Tang M. Explanation of the source of very large errors in many exchange-correlation functionals for vanadium dimer Journal of Chemical Theory and Computation. 10: 2399-2409. DOI: 10.1021/ct500296a  1
2014 Xu X, Yang KR, Truhlar DG. 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. 10: 2070-2084. DOI: 10.1021/ct500128s  1
2014 Yu H, Truhlar DG. What dominates the error in the CaO diatomic bond energy predicted by various approximate exchange-correlation functionals? Journal of Chemical Theory and Computation. 10: 2291-2305. DOI: 10.1021/ct5000814  1
2014 Yang KR, Xu X, Truhlar DG. Anchor points reactive potential for bond-breaking reactions Journal of Chemical Theory and Computation. 10: 924-933. DOI: 10.1021/ct401074s  1
2014 Luo S, Averkiev B, Yang KR, Xu X, Truhlar DG. Density functional theory of open-shell systems. The 3d-series transition-metal atoms and their cations Journal of Chemical Theory and Computation. 10: 102-121. DOI: 10.1021/ct400712k  1
2014 Bender JD, Nompelis I, Valentini P, Schwartzentruber T, Candler GV, Doraiswamy S, Paukku Y, Yang KR, Varga Z, Truhlar DG. Quasiclassical trajectory analysis of the N2 + N2 reaction using a new ab initio potential energy surface Aiaa Aviation 2014 -11th Aiaa/Asme Joint Thermophysics and Heat Transfer Conference 1
2013 Zhang W, Truhlar DG, Tang M. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds. Journal of Chemical Theory and Computation. 9: 3965-77. PMID 26592392 DOI: 10.1021/ct400418u  0.96
2013 Luo S, Truhlar DG. Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O3, BeH2, and H4. Journal of Chemical Theory and Computation. 9: 5349-55. PMID 26592272 DOI: 10.1021/ct4007508  1
2013 Marenich AV, Cramer CJ, Truhlar DG. Generalized Born Solvation Model SM12. Journal of Chemical Theory and Computation. 9: 609-20. PMID 26589059 DOI: 10.1021/ct300900e  1
2013 Yang KR, Jalan A, Green WH, Truhlar DG. Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate. Journal of Chemical Theory and Computation. 9: 418-431. PMID 26589044 DOI: 10.1021/ct3009528  1
2013 Wang B, Truhlar DG. Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model. Journal of Chemical Theory and Computation. 9: 1036-42. PMID 26588746 DOI: 10.1021/ct300935m  1
2013 Leverentz HR, Qi HW, Truhlar DG. Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)16 and (H2O)17 to CCSD(T) Results. Journal of Chemical Theory and Computation. 9: 995-1006. PMID 26588742 DOI: 10.1021/ct300848z  1
2013 Isegawa M, Wang B, Truhlar DG. Electrostatically Embedded Molecular Tailoring Approach and Validation for Peptides. Journal of Chemical Theory and Computation. 9: 1381-93. PMID 26587600 DOI: 10.1021/ct300845q  1
2013 Zheng J, Truhlar DG. Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential. Journal of Chemical Theory and Computation. 9: 1356-67. PMID 26587598 DOI: 10.1021/ct3010722  1
2013 Marenich AV, Cramer CJ, Truhlar DG. 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. Journal of Chemical Theory and Computation. 9: 3649-59. PMID 26584118 DOI: 10.1021/ct400329u  1
2013 Xu X, Yang KR, Truhlar DG. Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol. Journal of Chemical Theory and Computation. 9: 3612-3625. PMID 26584115 DOI: 10.1021/ct400447f  1
2013 Zheng J, Truhlar DG. Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations. Journal of Chemical Theory and Computation. 9: 2875-81. PMID 26583971 DOI: 10.1021/ct400231q  1
2013 Xu X, Gozem S, Olivucci M, Truhlar DG. Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry. The Journal of Physical Chemistry Letters. 4: 253-8. PMID 26283430 DOI: 10.1021/jz301935x  1
2013 Tishchenko O, Truhlar DG. Atom-Cage Charge Transfer in Endohedral Metallofullerenes: Trapping Atoms Within a Sphere-Like Ridge of Avoided Crossings. The Journal of Physical Chemistry Letters. 4: 422-5. PMID 26281734 DOI: 10.1021/jz3020259  0.92
2013 Truhlar DG. Chemical reactivity: Inverse solvent design. Nature Chemistry. 5: 902-3. PMID 24153365 DOI: 10.1038/nchem.1774  1
2013 Han J, Mazack MJ, Zhang P, Truhlar DG, Gao J. Quantum mechanical force field for water with explicit electronic polarization. The Journal of Chemical Physics. 139: 054503. PMID 23927266 DOI: 10.1063/1.4816280  1
2013 Paukku Y, Yang KR, Varga Z, Truhlar DG. Global ab initio ground-state potential energy surface of N4. The Journal of Chemical Physics. 139: 044309. PMID 23901982 DOI: 10.1063/1.4811653  1
2013 Maurice R, Verma P, Zadrozny JM, Luo S, Borycz J, Long JR, Truhlar DG, Gagliardi L. Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc). Inorganic Chemistry. 52: 9379-89. PMID 23898818 DOI: 10.1021/ic400953e  1
2013 Jalan A, Alecu IM, Meana-Pañeda R, Aguilera-Iparraguirre J, Yang KR, Merchant SS, Truhlar DG, Green WH. New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides. Journal of the American Chemical Society. 135: 11100-14. PMID 23862563 DOI: 10.1021/ja4034439  1
2013 McGrath MJ, Kuo IF, Ngouana W BF, Ghogomu JN, Mundy CJ, Marenich AV, Cramer CJ, Truhlar DG, Siepmann JI. Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models. Physical Chemistry Chemical Physics : Pccp. 15: 13578-85. PMID 23831584 DOI: 10.1039/c3cp51762d  1
2013 Kurbanov EK, Leverentz HR, Truhlar DG, Amin EA. Analysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful Fragmentation Strategy. Journal of Chemical Theory and Computation. 9: 2617-2628. PMID 23814509 DOI: 10.1021/ct4001872  1
2013 Ho J, Zheng J, Meana-Pañeda R, Truhlar DG, Ko EJ, Savage GP, Williams CM, Coote ML, Tsanaktsidis J. Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions. The Journal of Organic Chemistry. 78: 6677-87. PMID 23731255 DOI: 10.1021/jo400927y  1
2013 Yu T, Higashi M, Cembran A, Gao J, Truhlar DG. Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase. The Journal of Physical Chemistry. B. 117: 8422-9. PMID 23725223 DOI: 10.1021/jp404292t  1
2013 Isegawa M, Fiedler L, Leverentz HR, Wang Y, Nachimuthu S, Gao J, Truhlar DG. Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry. Journal of Chemical Theory and Computation. 9: 33-45. PMID 23704835 DOI: 10.1021/ct300509d  1
2013 Qi HW, Leverentz HR, Truhlar DG. Water 16-mers and hexamers: assessment of the three-body and electrostatically embedded many-body approximations of the correlation energy or the nonlocal energy as ways to include cooperative effects. The Journal of Physical Chemistry. A. 117: 4486-99. PMID 23627665 DOI: 10.1021/jp401463f  1
2013 Leverentz HR, Siepmann JI, Truhlar DG, Loukonen V, Vehkamäki H. Energetics of atmospherically implicated clusters made of sulfuric acid, ammonia, and dimethyl amine. The Journal of Physical Chemistry. A. 117: 3819-25. PMID 23574537 DOI: 10.1021/jp402346u  1
2013 Isegawa M, Truhlar DG. 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. The Journal of Chemical Physics. 138: 134111. PMID 23574212 DOI: 10.1063/1.4798402  1
2013 Mielke SL, Chakraborty A, Truhlar DG. Vibrational configuration interaction using a tiered multimode scheme and tests of approximate treatments of vibrational angular momentum coupling: a case study for methane. The Journal of Physical Chemistry. A. 117: 7327-43. PMID 23565728 DOI: 10.1021/jp4011789  1
2013 Mielke SL, Dinpajooh M, Siepmann JI, Truhlar DG. Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions. The Journal of Chemical Physics. 138: 014110. PMID 23298031 DOI: 10.1063/1.4772667  1
2013 Seal P, Oyedepo G, Truhlar DG. Kinetics of the hydrogen atom abstraction reactions from 1-butanol by hydroxyl radical: theory matches experiment and more. The Journal of Physical Chemistry. A. 117: 275-82. PMID 23244297 DOI: 10.1021/jp310910f  1
2013 Li R, Peverati R, Isegawa M, Truhlar DG. Assessment and validation of density functional approximations for iron carbide and iron carbide cation. The Journal of Physical Chemistry. A. 117: 169-73. PMID 23240935 DOI: 10.1021/jp3079106  1
2013 Marenich AV, Cramer CJ, Truhlar DG. Reduced and quenched polarizabilities of interior atoms in molecules Chemical Science. 4: 2349-2356. DOI: 10.1039/c3sc50242b  1
2013 Zheng J, Seal P, Truhlar DG. Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: Butanal + HO 2 reactions Chemical Science. 4: 200-212. DOI: 10.1039/c2sc21090h  1
2013 Tishchenko O, Truhlar DG. Atom-cage charge transfer in endohedral metallofullerenes: Trapping atoms within a sphere-like ridge of avoided crossings Journal of Physical Chemistry Letters. 4: 422-425. DOI: 10.1021/jz3020259  1
2013 Xu X, Gozem S, Olivucci M, Truhlar DG. Combined self-consistent-field and spin-flip tamm-dancoff density functional approach to potential energy surfaces for photochemistry Journal of Physical Chemistry Letters. 4: 253-258. DOI: 10.1021/jz301935x  1
2013 Verma P, Xu X, Truhlar DG. Adsorption on Fe-MOF-74 for C1-C3 hydrocarbon separation Journal of Physical Chemistry C. 117: 12648-12660. DOI: 10.1021/jp402884h  1
2013 Norman P, Schwartzentruber TE, Leverentz H, Luo S, Meana-Pañeda R, Paukku Y, Truhlar DG. The structure of silica surfaces exposed to atomic oxygen Journal of Physical Chemistry C. 117: 9311-9321. DOI: 10.1021/jp4019525  1
2013 Kulkarni AD, Truhlar DG, Goverapet Srinivasan S, Van Duin ACT, Norman P, Schwartzentruber TE. Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential Journal of Physical Chemistry C. 117: 258-269. DOI: 10.1021/jp3086649  1
2013 Luo S, Truhlar DG. Noncollinear spin states for density functional calculations of open-shell and multi-configurational systems: Dissociation of MnO and NiO and barrier heights of O3, BeH2, and H4 Journal of Chemical Theory and Computation. 9: 5349-5355. DOI: 10.1021/ct4007508  1
2013 Xu X, Yang KR, Truhlar DG. Diabatic molecular orbitals, potential energies, and potential energy surface couplings by the 4-fold way for photodissociation of phenol Journal of Chemical Theory and Computation. 9: 3612-3625. DOI: 10.1021/ct400447f  1
2013 Zhang W, Truhlar DG, Tang M. Tests of exchange-correlation functional approximations against reliable experimental data for average bond energies of 3d transition metal compounds Journal of Chemical Theory and Computation. 9: 3965-3977. DOI: 10.1021/ct400418u  1
2013 Marenich AV, Cramer CJ, Truhlar DG. 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 Journal of Chemical Theory and Computation. 9: 3649-3659. DOI: 10.1021/ct400329u  1
2013 Zheng J, Truhlar DG. Including torsional anharmonicity in canonical and microcanonical reaction path calculations Journal of Chemical Theory and Computation. 9: 2875-2881. DOI: 10.1021/ct400231q  1
2013 Zheng J, Truhlar DG. Quantum thermochemistry: Multistructural method with torsional anharmonicity based on a coupled torsional potential Journal of Chemical Theory and Computation. 9: 1356-1367. DOI: 10.1021/ct3010722  1
2013 Yang KR, Jalan A, Green WH, Truhlar DG. Which Ab initio wave function methods are adequate for quantitative calculations of the energies of biradicals? the performance of coupled-cluster and multi-reference methods along a single-bond dissociation coordinate Journal of Chemical Theory and Computation. 9: 418-431. DOI: 10.1021/ct3009528  1
2013 Wang B, Truhlar DG. Tuned and balanced redistributed charge scheme for combined quantum mechanical and molecular mechanical (QM/MM) methods and fragment methods: Tuning based on the CM5 charge model Journal of Chemical Theory and Computation. 9: 1036-1042. DOI: 10.1021/ct300935m  1
2013 Marenich AV, Cramer CJ, Truhlar DG. Generalized born solvation model SM12 Journal of Chemical Theory and Computation. 9: 609-620. DOI: 10.1021/ct300900e  1
2013 Leverentz HR, Qi HW, Truhlar DG. Assessing the accuracy of density functional and semiempirical wave function methods for water nanoparticles: Comparing binding and relative energies of (H2O)16 and (H2O)17 to CCSD(T) results Journal of Chemical Theory and Computation. 9: 995-1006. DOI: 10.1021/ct300848z  1
2013 Isegawa M, Wang B, Truhlar DG. Electrostatically embedded molecular tailoring approach and validation for peptides Journal of Chemical Theory and Computation. 9: 1381-1393. DOI: 10.1021/ct300845q  1
2013 Yang KR, Xu X, Truhlar DG. 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 Chemical Physics Letters. 573: 84-89. DOI: 10.1016/j.cplett.2013.04.036  1
2013 Zheng J, Meana-Pañeda R, Truhlar DG. MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential Computer Physics Communications. DOI: 10.1016/j.cpc.2013.03.011  1
2012 Seal P, Papajak E, Truhlar DG. Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State. The Journal of Physical Chemistry Letters. 3: 264-71. PMID 26698116 DOI: 10.1021/jz201546e  1
2012 Luo S, Truhlar DG. How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms? Journal of Chemical Theory and Computation. 8: 4112-4126. PMID 26605578 DOI: 10.1021/ct300737t  1
2012 Jacquemin D, Zhao Y, Valero R, Adamo C, Ciofini I, Truhlar DG. Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines. Journal of Chemical Theory and Computation. 8: 1255-9. PMID 26596742 DOI: 10.1021/ct200721d  1
2012 Marenich AV, Jerome SV, Cramer CJ, Truhlar DG. Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases. Journal of Chemical Theory and Computation. 8: 527-41. PMID 26596602 DOI: 10.1021/ct200866d  1
2012 Wang B, Truhlar DG. Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential. Journal of Chemical Theory and Computation. 8: 1989-98. PMID 26593833 DOI: 10.1021/ct2009285  1
2012 Mielke SL, Truhlar DG. Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials. Journal of Chemical Theory and Computation. 8: 1589-96. PMID 26593652 DOI: 10.1021/ct300098p  1
2012 Xu X, Truhlar DG. Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals. Journal of Chemical Theory and Computation. 8: 80-90. PMID 26592870 DOI: 10.1021/ct200558j  1
2012 Zhang P, Fiedler L, Leverentz HR, Truhlar DG, Gao J. Erratum: Polarized Molecular Orbital Chemistry. 2. The PMO Method. Journal of Chemical Theory and Computation. 8: 2983. PMID 26592135 DOI: 10.1021/ct3005134  1
2012 Zhao Y, Ng HT, Peverati R, Truhlar DG. Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods. Journal of Chemical Theory and Computation. 8: 2824-34. PMID 26592123 DOI: 10.1021/ct300457c  1
2012 Peverati R, Truhlar DG. Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient. Journal of Chemical Theory and Computation. 8: 2310-9. PMID 26588964 DOI: 10.1021/ct3002656  1
2012 Luo S, Zhao Y, Truhlar DG. Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L. The Journal of Physical Chemistry Letters. 3: 2975-9. PMID 26292236 DOI: 10.1021/jz301182a  1
2012 Marenich AV, Ding W, Cramer CJ, Truhlar DG. Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models. The Journal of Physical Chemistry Letters. 3: 1437-42. PMID 26285618 DOI: 10.1021/jz300416r  1
2012 Isegawa M, Peverati R, Truhlar DG. Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies. The Journal of Chemical Physics. 137: 244104. PMID 23277925 DOI: 10.1063/1.4769078  1
2012 Valero R, Truhlar DG. Photochemistry in a dense manifold of electronic states: photodissociation of CH2ClBr. The Journal of Chemical Physics. 137: 22A539. PMID 23249076 DOI: 10.1063/1.4747704  1
2012 Zheng J, Truhlar DG. Multi-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactions. Faraday Discussions. 157: 59-88; discussion 11. PMID 23230764 DOI: 10.1039/c2fd20012k  1
2012 Nachimuthu S, Gao J, Truhlar DG. A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries. Chemical Physics. 400: 8-12. PMID 23230346 DOI: 10.1016/j.chemphys.2012.01.014  1
2012 Marenich AV, Majumdar A, Lenz M, Cramer CJ, Truhlar DG. Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory. Angewandte Chemie (International Ed. in English). 51: 12810-4. PMID 23161818 DOI: 10.1002/anie.201206012  1
2012 Alecu IM, Zheng J, Papajak E, Yu T, Truhlar DG. Biofuel combustion. Energetics and kinetics of hydrogen abstraction from carbon-1 in n-butanol by the hydroperoxyl radical calculated by coupled cluster and density functional theories and multistructural variational transition-state theory with multidimensional tunneling. The Journal of Physical Chemistry. A. 116: 12206-13. PMID 23151032 DOI: 10.1021/jp308460y  1
2012 Peverati R, Truhlar DG. Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics. Physical Chemistry Chemical Physics : Pccp. 14: 16187-91. PMID 23132141 DOI: 10.1039/c2cp42576a  1
2012 Xu X, Yu T, Papajak E, Truhlar DG. Multistructural variational transition state theory: kinetics of the hydrogen abstraction from carbon-2 of 2-methyl-1-propanol by hydroperoxyl radical including all structures and torsional anharmonicity. The Journal of Physical Chemistry. A. 116: 10480-7. PMID 23020791 DOI: 10.1021/jp307504p  1
2012 Papajak E, Seal P, Xu X, Truhlar DG. Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal. The Journal of Chemical Physics. 137: 104314. PMID 22979866 DOI: 10.1063/1.4742968  1
2012 Peverati R, Truhlar DG. An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics. Physical Chemistry Chemical Physics : Pccp. 14: 13171-4. PMID 22910998 DOI: 10.1039/c2cp42025b  1
2012 Papajak E, Truhlar DG. What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights? The Journal of Chemical Physics. 137: 064110. PMID 22897258 DOI: 10.1063/1.4738980  1
2012 Peverati R, Truhlar DG. Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory. Physical Chemistry Chemical Physics : Pccp. 14: 11363-70. PMID 22801459 DOI: 10.1039/c2cp41295k  1
2012 Bernales VS, Marenich AV, Contreras R, Cramer CJ, Truhlar DG. Quantum mechanical continuum solvation models for ionic liquids. The Journal of Physical Chemistry. B. 116: 9122-9. PMID 22734466 DOI: 10.1021/jp304365v  1
2012 Han J, Truhlar DG, Gao J. Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional. Theoretical Chemistry Accounts. 131: 1161. PMID 22707915 DOI: 10.1007/s00214-012-1161-7  1
2012 Kurbanov EK, Leverentz HR, Truhlar DG, Amin EA. Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems. Journal of Chemical Theory and Computation. 8: 1-5. PMID 22639556 DOI: 10.1021/ct200637v  1
2012 Zheng J, Rocha RJ, Pelegrini M, Ferrão LF, Carvalho EF, Roberto-Neto O, Machado FB, Truhlar DG. A product branching ratio controlled by vibrational adiabaticity and variational effects: kinetics of the H + trans-N2H2 reactions. The Journal of Chemical Physics. 136: 184310. PMID 22583290 DOI: 10.1063/1.4707734  1
2012 Zhang P, Truhlar DG, Gao J. Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions. Physical Chemistry Chemical Physics : Pccp. 14: 7821-9. PMID 22552612 DOI: 10.1039/c2cp23758j  1
2012 Peverati R, Truhlar DG. Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors. The Journal of Chemical Physics. 136: 134704. PMID 22482577 DOI: 10.1063/1.3698285  1
2012 Wang Y, Sosa CP, Cembran A, Truhlar DG, Gao J. Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments. The Journal of Physical Chemistry. B. 116: 6781-8. PMID 22428657 DOI: 10.1021/jp212399g  1
2012 Leverentz HR, Maerzke KA, Keasler SJ, Siepmann JI, Truhlar DG. Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer. Physical Chemistry Chemical Physics : Pccp. 14: 7669-78. PMID 22425812 DOI: 10.1039/c2cp24113g  1
2012 Xu X, Papajak E, Zheng J, Truhlar DG. Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity. Physical Chemistry Chemical Physics : Pccp. 14: 4204-16. PMID 22354148 DOI: 10.1039/c2cp23692c  1
2012 Seal P, Papajak E, Yu T, Truhlar DG. Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal. The Journal of Chemical Physics. 136: 034306. PMID 22280759 DOI: 10.1063/1.3674995  1
2012 Yu T, Zheng J, Truhlar DG. Multipath variational transition state theory: rate constant of the 1,4-hydrogen shift isomerization of the 2-cyclohexylethyl radical. The Journal of Physical Chemistry. A. 116: 297-308. PMID 22126663 DOI: 10.1021/jp209146b  1
2012 Yu T, Zheng J, Truhlar DG. Statistical thermodynamics of the isomerization reaction between n-heptane and isoheptane. Physical Chemistry Chemical Physics : Pccp. 14: 482-94. PMID 22119933 DOI: 10.1039/c1cp22578b  1
2012 Luo S, Zhao Y, Truhlar DG. Improved CO adsorption energies, site preferences, and surface formation energies from a meta-generalized gradient approximation exchange-correlation functional, M06-L Journal of Physical Chemistry Letters. 3: 2975-2979. DOI: 10.1021/jz301182a  1
2012 Tishchenko O, Truhlar DG. Benchmark Ab initio calculations of the barrier height and transition-state geometry for hydrogen abstraction from a phenolic antioxidant by a peroxy radical and its use to assess the performance of density functionals Journal of Physical Chemistry Letters. 3: 2834-2839. DOI: 10.1021/jz3011817  1
2012 Bakule P, Fleming DG, Sukhorukov O, Ishida K, Pratt F, Momose T, Torikai E, Mielke SL, Garrett BC, Peterson KA, Schatz GC, Truhlar DG. State-selected reaction of muonium with vibrationally excited H 2 Journal of Physical Chemistry Letters. 3: 2755-2760. DOI: 10.1021/jz3011496  1
2012 Marenich AV, Ding W, Cramer CJ, Truhlar DG. Resolution of a challenge for solvation modeling: Calculation of dicarboxylic acid dissociation constants using mixed discrete-continuum solvation models Journal of Physical Chemistry Letters. 3: 1437-1442. DOI: 10.1021/jz300416r  1
2012 Seal P, Papajak E, Truhlar DG. Kinetics of the hydrogen abstraction from carbon-3 of 1-butanol by hydroperoxyl radical: Multi-structural variational transition-state calculations of a reaction with 262 conformations of the transition state Journal of Physical Chemistry Letters. 3: 264-271. DOI: 10.1021/jz201546e  1
2012 Peverati R, Truhlar DG. M11-L: A local density functional that provides improved accuracy for electronic structure calculations in chemistry and physics Journal of Physical Chemistry Letters. 3: 117-124. DOI: 10.1021/jz201525m  1
2012 Truhlar DG. Are molecular orbitals delocalized? Journal of Chemical Education. 89: 573-574. DOI: 10.1021/ed200565h  1
2012 Luo S, Truhlar DG. How evenly can approximate density functionals treat the different multiplicities and ionization states of 4d transition metal atoms? Journal of Chemical Theory and Computation. 8: 4112-4126. DOI: 10.1021/ct300737t  1
2012 Mielke SL, Truhlar DG. Accelerating the convergence and reducing the variance of path integral calculations of quantum mechanical free energies by using local reference Potentials Journal of Chemical Theory and Computation. 8: 1589-1596. DOI: 10.1021/ct300098p  1
2012 Marenich AV, Jerome SV, Cramer CJ, Truhlar DG. Charge model 5: An extension of hirshfeld population analysis for the accurate description of molecular interactions in gaseous and condensed phases Journal of Chemical Theory and Computation. 8: 527-541. DOI: 10.1021/ct200866d  1
2012 Zheng J, Mielke SL, Clarkson KL, Truhlar DG. MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity Computer Physics Communications. 183: 1803-1812. DOI: 10.1016/j.cpc.2012.03.007  1
2011 Kulkarni AD, Truhlar DG. Performance of Density Functional Theory and Møller-Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru. Journal of Chemical Theory and Computation. 7: 2325-2332. PMID 26606500 DOI: 10.1021/ct200188n  0.96
2011 Papajak E, Truhlar DG. Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights. Journal of Chemical Theory and Computation. 7: 10-18. PMID 26606214 DOI: 10.1021/ct1005533  1
2011 Xu X, Truhlar DG. Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds. Journal of Chemical Theory and Computation. 7: 2766-2779. PMID 26605468 DOI: 10.1021/ct200234r  1
2011 Peverati R, Truhlar DG. Spline Implementation of Generalized Gradient Approximations to the Exchange-Correlation Functional and Study of the Sensitivity of Density Functional Accuracy to Localized Domains of the Reduced Density Gradient. Journal of Chemical Theory and Computation. 7: 3983-94. PMID 26598344 DOI: 10.1021/ct2006192  1
2011 Valero R, Illas F, Truhlar DG. Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation. 7: 3523-31. PMID 26598250 DOI: 10.1021/ct200393s  1
2011 Papajak E, Zheng J, Xu X, Leverentz HR, Truhlar DG. Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions. Journal of Chemical Theory and Computation. 7: 3027-34. PMID 26598144 DOI: 10.1021/ct200106a  1
2011 Xu X, Alecu IM, Truhlar DG. How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States? Journal of Chemical Theory and Computation. 7: 1667-76. PMID 26596431 DOI: 10.1021/ct2001057  1
2011 Hua D, Leverentz HR, Amin EA, Truhlar DG. Assessment and Validation of the Electrostatically Embedded Many-Body Expansion for Metal-Ligand Bonding. Journal of Chemical Theory and Computation. 7: 251-5. PMID 26596148 DOI: 10.1021/ct100491q  1
2011 Leverentz HR, Gao J, Truhlar DG. Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential. Theoretical Chemistry Accounts. 129: 3-13. PMID 23493545 DOI: 10.1007/s00214-011-0889-9  1
2011 Zhang P, Fiedler L, Leverentz HR, Truhlar DG, Gao J. Polarized Molecular Orbital Model Chemistry. II. The PMO Method. Journal of Chemical Theory and Computation. 7: 857-867. PMID 23378824 DOI: 10.1021/ct100638g  1
2011 Fiedler L, Gao J, Truhlar DG. Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations. Journal of Chemical Theory and Computation. 7: 852-856. PMID 23236264 DOI: 10.1021/ct1006373  1
2011 Peverati R, Truhlar DG. Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry. The Journal of Chemical Physics. 135: 191102. PMID 22112059 DOI: 10.1063/1.3663871  1
2011 Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Truhlar DG, Schatz GC, Garrett BC, Peterson KA. Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass. The Journal of Chemical Physics. 135: 184310. PMID 22088068 DOI: 10.1063/1.3657440  1
2011 Alecu IM, Truhlar DG. Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 2. Accurate thermal rate constants. The Journal of Physical Chemistry. A. 115: 14599-611. PMID 22059377 DOI: 10.1021/jp209029p  1
2011 Zheng J, Yu T, Truhlar DG. Multi-structural thermodynamics of C-H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals. Physical Chemistry Chemical Physics : Pccp. 13: 19318-24. PMID 21984114 DOI: 10.1039/c1cp21829h  1
2011 Isegawa M, Gao J, Truhlar DG. Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory. The Journal of Chemical Physics. 135: 084107. PMID 21895159 DOI: 10.1063/1.3624890  1
2011 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation. The Journal of Physical Chemistry. B. 115: 14556-62. PMID 21875126 DOI: 10.1021/jp205508z  1
2011 Yang K, Peverati R, Truhlar DG, Valero R. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT. The Journal of Chemical Physics. 135: 044118. PMID 21806101 DOI: 10.1063/1.3607312  1
2011 Luo S, Zhao Y, Truhlar DG. Validation of electronic structure methods for isomerization reactions of large organic molecules. Physical Chemistry Chemical Physics : Pccp. 13: 13683-9. PMID 21725572 DOI: 10.1039/c1cp20834a  1
2011 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry. Physical Chemistry Chemical Physics : Pccp. 13: 10908-22. PMID 21566800 DOI: 10.1039/c0cp02784g  1
2011 Zheng J, Yu T, Papajak E, Alecu IM, Mielke SL, Truhlar DG. Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation. Physical Chemistry Chemical Physics : Pccp. 13: 10885-907. PMID 21562655 DOI: 10.1039/c0cp02644a  1
2011 Aquino AJ, Nachtigallova D, Hobza P, Truhlar DG, Hättig C, Lischka H. The charge-transfer states in a stacked nucleobase dimer complex: a benchmark study. Journal of Computational Chemistry. 32: 1217-27. PMID 21425279 DOI: 10.1002/jcc.21702  1
2011 Alecu IM, Truhlar DG. Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 1. Accurate thermochemistry and barrier heights. The Journal of Physical Chemistry. A. 115: 2811-29. PMID 21405059 DOI: 10.1021/jp110024e  1
2011 Wang B, Truhlar DG. Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations. Physical Chemistry Chemical Physics : Pccp. 13: 10556-64. PMID 21403957 DOI: 10.1039/c0cp02850a  1
2011 Meana-Pañeda R, Truhlar DG, Fernández-Ramos A. High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen. The Journal of Chemical Physics. 134: 094302. PMID 21384964 DOI: 10.1063/1.3555763  1
2011 Truhlar DG, Mead CA. Comment on "Optical conversion of conical intersection to avoided crossing" by Y. Arasaki and K. Takatsuka, Phys. Chem. Chem. Phys., 2010, 12, 1239. Physical Chemistry Chemical Physics : Pccp. 13: 4754-5; author reply. PMID 21279206 DOI: 10.1039/c0cp01358g  1
2011 Fleming DG, Arseneau DJ, Sukhorukov O, Brewer JH, Mielke SL, Schatz GC, Garrett BC, Peterson KA, Truhlar DG. Kinetic isotope effects for the reactions of muonic helium and muonium with H2. Science (New York, N.Y.). 331: 448-50. PMID 21273484 DOI: 10.1126/science.1199421  1
2011 Li R, Zhao Y, Truhlar DG. Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theory. Chemical Communications (Cambridge, England). 47: 2357-9. PMID 21161109 DOI: 10.1039/c0cc02845b  1
2011 Marenich AV, Cramer CJ, Truhlar DG, Guido CA, Mennucci B, Scalmani G, Frisch MJ. Practical computation of electronic excitation in solution: Vertical excitation model Chemical Science. 2: 2143-2161. DOI: 10.1039/c1sc00313e  1
2011 Yu T, Zheng J, Truhlar DG. Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity Chemical Science. 2: 2199-2213. DOI: 10.1039/c1sc00225b  1
2011 Averkiev BB, Truhlar DG. Free energy of reaction by density functional theory: Oxidative addition of ammonia by an iridium complex with PCP pincer ligands Catalysis Science and Technology. 1: 1526-1529. DOI: 10.1039/c1cy00227a  1
2011 Yang HC, Huang YC, Lan YK, Luh TY, Zhao Y, Truhlar DG. Carbene rotamer switching explains the reverse trans effect in forming the grubbs second-generation olefin metathesis catalyst Organometallics. 30: 4196-4200. DOI: 10.1021/om200529m  1
2011 Peverati R, Truhlar DG. Improving the accuracy of hybrid meta-GGA density functionals by range separation Journal of Physical Chemistry Letters. 2: 2810-2817. DOI: 10.1021/jz201170d  1
2011 Luo S, Rivalta I, Batista V, Truhlar DG. Noncollinear spins provide a self-consistent treatment of the low-spin state of a biomimetic oxomanganese synthetic trimer inspired by the oxygen evolving complex of photosystem II Journal of Physical Chemistry Letters. 2: 2629-2633. DOI: 10.1021/jz201077n  1
2011 Tempkin JOB, Leverentz HR, Wang B, Truhlar DG. Screened electrostatically embedded many-body method Journal of Physical Chemistry Letters. 2: 2141-2144. DOI: 10.1021/jz200893t  1
2011 Peverati R, Zhao Y, Truhlar DG. Generalized gradient approximation that recovers the second-order density-gradient expansion with optimized across-the-board performance Journal of Physical Chemistry Letters. 2: 1991-1997. DOI: 10.1021/jz200616w  1
2011 Kulkarni AD, Truhlar DG. Performance of density functional theory and Møller-Plesset second-order perturbation theory for structural parameters in complexes of Ru Journal of Chemical Theory and Computation. 7: 2325-2332. DOI: 10.1021/ct200188n  1
2011 Papajak E, Zheng J, Xu X, Leverentz HR, Truhlar DG. Perspectives on basis sets beautiful: Seasonal plantings of diffuse basis functions Journal of Chemical Theory and Computation. 7: 3027-3034. DOI: 10.1021/ct200106a  1
2011 Zhao Y, Truhlar DG. Density functional theory for reaction energies: Test of meta and hybrid meta functionals, range-separated functionals, and other high-performance functionals Journal of Chemical Theory and Computation. 7: 669-676. DOI: 10.1021/ct1006604  1
2011 Hua D, Leverentz HR, Amin EA, Truhlar DG. Assessment and validation of the electrostatically embedded many-body expansion for metal-ligand bonding Journal of Chemical Theory and Computation. 7: 251-255. DOI: 10.1021/ct100491q  1
2011 Dinpajooh M, Keasler SJ, Truhlar DG, Siepmann JI. Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules Theoretical Chemistry Accounts. 130: 83-93. DOI: 10.1007/s00214-011-0973-1  1
2011 Averkiev BB, Mantina M, Valero R, Infante I, Kovacs A, Truhlar DG, Gagliardi L. How accurate are electronic structure methods for actinoid chemistry? Theoretical Chemistry Accounts. 129: 657-666. DOI: 10.1007/s00214-011-0913-0  1
2011 Cramer CJ, Truhlar DG. Editorial Theoretical Chemistry Accounts. 129: 1. DOI: 10.1007/s00214-011-0907-y  1
2010 Wang B, Truhlar DG. Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm. Journal of Chemical Theory and Computation. 6: 359-69. PMID 26617295 DOI: 10.1021/ct900366m  1
2010 Wang B, Truhlar DG. Including Charge Penetration Effects in Molecular Modeling. Journal of Chemical Theory and Computation. 6: 3330-42. PMID 26617087 DOI: 10.1021/ct1003862  1
2010 Meana-Pañeda R, Truhlar DG, Fernández-Ramos A. Direct Dynamics Implementation of the Least-Action Tunneling Transmission Coefficient. Application to the CH4/CD3H/CD4 + CF3 Abstraction Reactions. Journal of Chemical Theory and Computation. 6: 3015-25. PMID 26616766 DOI: 10.1021/ct100285a  0.8
2010 Alecu IM, Zheng J, Zhao Y, Truhlar DG. Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries. Journal of Chemical Theory and Computation. 6: 2872-87. PMID 26616087 DOI: 10.1021/ct100326h  1
2010 Marenich AV, Cramer CJ, Truhlar DG. Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies. Journal of Chemical Theory and Computation. 6: 2829-44. PMID 26616084 DOI: 10.1021/ct100267s  1
2010 Jacquemin D, Perpète EA, Ciofini I, Adamo C, Valero R, Zhao Y, Truhlar DG. On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies. Journal of Chemical Theory and Computation. 6: 2071-85. PMID 26615935 DOI: 10.1021/ct100119e  1
2010 Meana-Pañeda R, Truhlar DG, Fernández-Ramos A. Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions. Journal of Chemical Theory and Computation. 6: 6-17. PMID 26614314 DOI: 10.1021/ct900420e  0.8
2010 Papajak E, Truhlar DG. Efficient Diffuse Basis Sets for Density Functional Theory. Journal of Chemical Theory and Computation. 6: 597-601. PMID 26613294 DOI: 10.1021/ct900566x  1
2010 Tishchenko O, Li R, Truhlar DG. Metal-organic charge transfer can produce biradical states and is mediated by conical intersections. Proceedings of the National Academy of Sciences of the United States of America. 107: 19139-45. PMID 21037111 DOI: 10.1073/pnas.1010287107  1
2010 North MA, Bhattacharyya S, Truhlar DG. Improved density functional description of the electrochemistry and structure-property descriptors of substituted flavins. The Journal of Physical Chemistry. B. 114: 14907-15. PMID 20961131 DOI: 10.1021/jp108024b  1
2010 Li R, Zheng J, Truhlar DG. Density functional approximations for charge transfer excitations with intermediate spatial overlap. Physical Chemistry Chemical Physics : Pccp. 12: 12697-701. PMID 20733991 DOI: 10.1039/c0cp00549e  1
2010 Cembran A, Bao P, Wang Y, Song L, Truhlar DG, Gao J. On the Interfragment Exchange in the X-Pol Method. Journal of Chemical Theory and Computation. 6: 2469-2476. PMID 20730021 DOI: 10.1021/ct100268p  1
2010 Kim Y, Mohrig JR, Truhlar DG. Free-energy surfaces for liquid-phase reactions and their use to study the border between concerted and nonconcerted alpha,beta-elimination reactions of esters and thioesters. Journal of the American Chemical Society. 132: 11071-82. PMID 20698673 DOI: 10.1021/ja101104q  0.68
2010 Tishchenko O, Ilieva S, Truhlar DG. Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: the importance of internal hydrogen bonding at the transition state. The Journal of Chemical Physics. 133: 021102. PMID 20632741 DOI: 10.1063/1.3455996  0.92
2010 Zheng J, Truhlar DG. Kinetics of hydrogen-transfer isomerizations of butoxyl radicals. Physical Chemistry Chemical Physics : Pccp. 12: 7782-93. PMID 20502781 DOI: 10.1039/b927504e  1
2010 Yang K, Zheng J, Zhao Y, Truhlar DG. Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis. The Journal of Chemical Physics. 132: 164117. PMID 20441268 DOI: 10.1063/1.3382342  1
2010 Liu J, Kelly CP, Goren AC, Marenich AV, Cramer CJ, Truhlar DG, Zhan CG. Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell. Journal of Chemical Theory and Computation. 6: 1109-1117. PMID 20419072 DOI: 10.1021/ct100025j  1
2010 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models. Journal of Computer-Aided Molecular Design. 24: 317-33. PMID 20358259 DOI: 10.1007/s10822-010-9333-9  1
2010 Valero R, Gomes JR, Truhlar DG, Illas F. Density functional study of CO and NO adsorption on Ni-doped MgO(100). The Journal of Chemical Physics. 132: 104701. PMID 20232978 DOI: 10.1063/1.3340506  0.76
2010 Tishchenko O, Truhlar DG. Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions. The Journal of Chemical Physics. 132: 084109. PMID 20192292 DOI: 10.1063/1.3310296  0.92
2009 Marenich AV, Cramer CJ, Truhlar DG. Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening. Journal of Chemical Theory and Computation. 5: 2447-64. PMID 26616625 DOI: 10.1021/ct900312z  1
2009 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent. Journal of Chemical Theory and Computation. 5: 2284-300. PMID 26616615 DOI: 10.1021/ct900258f  1
2009 Valero R, Song L, Gao J, Truhlar DG. Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane. Journal of Chemical Theory and Computation. 5: 2191. PMID 26613158 DOI: 10.1021/ct9002459  1
2009 Zhao M, Iron MA, Staszewski P, Schultz NE, Valero R, Truhlar DG. Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles. Journal of Chemical Theory and Computation. 5: 594-604. PMID 26610225 DOI: 10.1021/ct8004535  0.96
2009 Zhao Y, Truhlar DG. Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods. Journal of Chemical Theory and Computation. 5: 324-33. PMID 26610108 DOI: 10.1021/ct800386d  1
2009 Higashi M, Truhlar DG. Efficient Approach to Reactive Molecular Dynamics with Accurate Forces. Journal of Chemical Theory and Computation. 5: 2925-9. PMID 26609973 DOI: 10.1021/ct900301d  0.72
2009 Leverentz HR, Truhlar DG. Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges. Journal of Chemical Theory and Computation. 5: 1573-84. PMID 26609850 DOI: 10.1021/ct900095d  1
2009 Tishchenko O, Truhlar DG. Non-Hermitian Multiconfiguration Molecular Mechanics. Journal of Chemical Theory and Computation. 5: 1454-61. PMID 26609840 DOI: 10.1021/ct900077g  0.92
2009 Kim Y, Marenich AV, Zheng J, Kim KH, Kołodziejska-Huben M, Rostkowski M, Paneth P, Truhlar DG. Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4'-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling. Journal of Chemical Theory and Computation. 5: 59-67. PMID 26609820 DOI: 10.1021/ct800345j  1
2009 Sorkin A, Truhlar DG, Amin EA. Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models. Journal of Chemical Theory and Computation. 5: 1254-65. PMID 26609716 DOI: 10.1021/ct900038m  1
2009 Papajak E, Leverentz HR, Zheng J, Truhlar DG. Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ. Journal of Chemical Theory and Computation. 5: 1197-202. PMID 26609710 DOI: 10.1021/ct800575z  1
2009 White BR, Wagner CR, Truhlar DG, Amin EA. Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous Solution. Journal of Chemical Theory and Computation. 5: 1195. PMID 26609629 DOI: 10.1021/ct9000944  0.56
2009 Zheng J, Zhao Y, Truhlar DG. The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights. Journal of Chemical Theory and Computation. 5: 808-21. PMID 26609587 DOI: 10.1021/ct800568m  1
2009 Papajak E, Leverentz HR, Zheng J, Truhlar DG. Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ. Journal of Chemical Theory and Computation. 5: 3330. PMID 26602513 DOI: 10.1021/ct9004905  1
2009 Xie W, Orozco M, Truhlar DG, Gao J. X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water. Journal of Chemical Theory and Computation. 5: 459-467. PMID 20490369 DOI: 10.1021/ct800239q  1
2009 Valero R, Song L, Gao J, Truhlar DG. Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane. Journal of Chemical Theory and Computation. 5: 1-22. PMID 20047005 DOI: 10.1021/ct800318h  1
2009 Cramer CJ, Truhlar DG. Density functional theory for transition metals and transition metal chemistry. Physical Chemistry Chemical Physics : Pccp. 11: 10757-816. PMID 19924312 DOI: 10.1039/b907148b  1
2009 Zheng J, Papajak E, Truhlar DG. Phase space prediction of product branching ratios: canonical competitive nonstatistical model. Journal of the American Chemical Society. 131: 15754-60. PMID 19810722 DOI: 10.1021/ja904405v  1
2009 Kim Y, Cramer CJ, Truhlar DG. Steric effects and solvent effects on SN2 reactions. The Journal of Physical Chemistry. A. 113: 9109-14. PMID 19719294 DOI: 10.1021/jp905429p  1
2009 Mantina M, Valero R, Truhlar DG. Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clusters. The Journal of Chemical Physics. 131: 064706. PMID 19691402 DOI: 10.1063/1.3190492  0.76
2009 Zheng J, Truhlar DG. Direct dynamics study of hydrogen-transfer isomerization of 1-pentyl and 1-hexyl radicals. The Journal of Physical Chemistry. A. 113: 11919-25. PMID 19610663 DOI: 10.1021/jp903345x  1
2009 Bonhommeau D, Valero R, Truhlar DG, Jasper AW. Coupled-surface investigation of the photodissociation of NH3(A): effect of exciting the symmetric and antisymmetric stretching modes. The Journal of Chemical Physics. 130: 234303. PMID 19548723 DOI: 10.1063/1.3132222  1
2009 Mantina M, Chamberlin AC, Valero R, Cramer CJ, Truhlar DG. Consistent van der Waals radii for the whole main group. The Journal of Physical Chemistry. A. 113: 5806-12. PMID 19382751 DOI: 10.1021/jp8111556  1
2009 Zhao Y, Tishchenko O, Gour JR, Li W, Lutz JJ, Piecuch P, Truhlar DG. Thermochemical kinetics for multireference systems: addition reactions of ozone. The Journal of Physical Chemistry. A. 113: 5786-99. PMID 19374412 DOI: 10.1021/jp811054n  1
2009 Marenich AV, Cramer CJ, Truhlar DG. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. The Journal of Physical Chemistry. B. 113: 6378-96. PMID 19366259 DOI: 10.1021/jp810292n  1
2009 Mielke SL, Truhlar DG. Improved methods for Feynman path integral calculations of vibrational-rotational free energies and application to isotopic fractionation of hydrated chloride ions. The Journal of Physical Chemistry. A. 113: 4817-27. PMID 19290606 DOI: 10.1021/jp900834u  1
2009 Marenich AV, Cramer CJ, Truhlar DG. Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies. The Journal of Physical Chemistry. B. 113: 4538-43. PMID 19253989 DOI: 10.1021/jp809094y  1
2009 Zhao Y, Truhlar DG. Calculation of semiconductor band gaps with the M06-L density functional. The Journal of Chemical Physics. 130: 074103. PMID 19239280 DOI: 10.1063/1.3076922  1
2009 Ruiz-Pernía JJ, Garcia-Viloca M, Bhattacharyya S, Gao J, Truhlar DG, Tuñón I. Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase. Journal of the American Chemical Society. 131: 2687-98. PMID 19199636 DOI: 10.1021/ja8087423  1
2009 Anderson KE, Mielke SL, Siepmann JI, Truhlar DG. Bond angle distributions of carbon dioxide in the gas, supercritical, and solid phases. The Journal of Physical Chemistry. A. 113: 2053-9. PMID 19173581 DOI: 10.1021/jp808711y  1
2009 Miller SR, Schultz NE, Truhlar DG, Leopold DG. A study of the ground and excited states of Al3 and Al3(-). II. Computational analysis of the 488 nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy. The Journal of Chemical Physics. 130: 024304. PMID 19154025 DOI: 10.1063/1.3008056  1
2009 Tishchenko O, Truhlar DG. Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics. The Journal of Chemical Physics. 130: 024105. PMID 19154017 DOI: 10.1063/1.3042145  0.92
2008 Marenich AV, Cramer CJ, Truhlar DG. Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation. Journal of Chemical Theory and Computation. 4: 877-87. PMID 26621228 DOI: 10.1021/ct800029c  1
2008 Iron MA, Heyden A, Staszewska G, Truhlar DG. Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight Binding. Journal of Chemical Theory and Computation. 4: 804-18. PMID 26621094 DOI: 10.1021/ct700343t  0.8
2008 Sorkin A, Dahlke EE, Truhlar DG. Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters. Journal of Chemical Theory and Computation. 4: 683-8. PMID 26621082 DOI: 10.1021/ct7003462  1
2008 Sorkin A, Iron MA, Truhlar DG. Density Functional Theory in Transition-Metal Chemistry:  Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking. Journal of Chemical Theory and Computation. 4: 307-15. PMID 26620662 DOI: 10.1021/ct700250a  0.8
2008 Zhao Y, Truhlar DG. Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions. Journal of Chemical Theory and Computation. 4: 1849-68. PMID 26620329 DOI: 10.1021/ct800246v  1
2008 Dahlke EE, Leverentz HR, Truhlar DG. Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers. Journal of Chemical Theory and Computation. 4: 33-41. PMID 26619977 DOI: 10.1021/ct700183y  1
2008 Dahlke EE, Truhlar DG. Electrostatically Embedded Many-Body Expansion for Simulations. Journal of Chemical Theory and Computation. 4: 1-6. PMID 26619974 DOI: 10.1021/ct700223r  1
2008 White BR, Wagner CR, Truhlar DG, Amin EA. Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Drug-Like Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and Aqueous Solution. Journal of Chemical Theory and Computation. 4: 1718-1732. PMID 23700392 DOI: 10.1021/ct8000766  0.56
2008 Chamberlin AC, Levitt DG, Cramer CJ, Truhlar DG. Modeling free energies of solvation in olive oil. Molecular Pharmaceutics. 5: 1064-79. PMID 19434923 DOI: 10.1021/mp800059u  1
2008 Valero R, Gomes JR, Truhlar DG, Illas F. Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001). The Journal of Chemical Physics. 129: 124710. PMID 19045051 DOI: 10.1063/1.2982923  0.76
2008 Brauer CS, Sedo G, Dahlke E, Wu S, Grumstrup EM, Leopold KR, Marshall MD, Leung HO, Truhlar DG. Effects of (18)O isotopic substitution on the rotational spectra and potential splitting in the OH-OH2 complex: improved measurements for (16)OH-(16)OH2 and (18)OH-(18)OH2, new measurements for the mixed isotopic forms, and ab initio calculations of the (2)A'-(2)A" energy separation. The Journal of Chemical Physics. 129: 104304. PMID 19044910 DOI: 10.1063/1.2973638  1
2008 Zheng J, Zhang S, Truhlar DG. Density functional study of methyl radical association kinetics. The Journal of Physical Chemistry. A. 112: 11509-13. PMID 18950142 DOI: 10.1021/jp806617m  1
2008 Xie W, Song L, Truhlar DG, Gao J. Incorporation of a QM/MM buffer zone in the variational double self-consistent field method. The Journal of Physical Chemistry. B. 112: 14124-31. PMID 18937511 DOI: 10.1021/jp804512f  1
2008 Li ZH, Truhlar DG. Nanosolids, slushes, and nanoliquids: characterization of nanophases in metal clusters and nanoparticles. Journal of the American Chemical Society. 130: 12698-711. PMID 18729357 DOI: 10.1021/ja802389d  1
2008 Su P, Wu W, Kelly CP, Cramer CJ, Truhlar DG. VBSM: a solvation model based on valence bond theory. The Journal of Physical Chemistry. A. 112: 12761-8. PMID 18671376 DOI: 10.1021/jp711655k  1
2008 Cheng SC, Zhu C, Liang KK, Lin SH, Truhlar DG. Algorithmic decoherence time for decay-of-mixing non-Born-Oppenheimer dynamics. The Journal of Chemical Physics. 129: 024112. PMID 18624521 DOI: 10.1063/1.2948395  1
2008 Bonhommeau D, Truhlar DG. Mixed quantum/classical investigation of the photodissociation of NH3(A) and a practical method for maintaining zero-point energy in classical trajectories. The Journal of Chemical Physics. 129: 014302. PMID 18624475 DOI: 10.1063/1.2943213  0.4
2008 Zhao Y, Truhlar DG. Improved description of nuclear magnetic resonance chemical shielding constants using the M06-L meta-generalized-gradient-approximation density functional. The Journal of Physical Chemistry. A. 112: 6794-9. PMID 18613657 DOI: 10.1021/jp804583d  1
2008 Chamberlin AC, Cramer CJ, Truhlar DG. Performance of SM8 on a test to predict small-molecule solvation free energies. The Journal of Physical Chemistry. B. 112: 8651-5. PMID 18582013 DOI: 10.1021/jp8028038  1
2008 Xie W, Song L, Truhlar DG, Gao J. The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field. The Journal of Chemical Physics. 128: 234108. PMID 18570492 DOI: 10.1063/1.2936122  1
2008 Miller DJ, Gao J, Truhlar DG, Young NJ, Gonzalez V, Allemann RK. Stereochemistry of eudesmane cation formation during catalysis by aristolochene synthase from Penicillium roqueforti. Organic & Biomolecular Chemistry. 6: 2346-54. PMID 18563268 DOI: 10.1039/b804198a  1
2008 Leverentz HR, Truhlar DG. Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene. The Journal of Physical Chemistry. A. 112: 6009-16. PMID 18540587 DOI: 10.1021/jp8018364  1
2008 Zhao Y, Truhlar DG. Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound. The Journal of Chemical Physics. 128: 184109. PMID 18532801 DOI: 10.1063/1.2912068  1
2008 Valero R, Truhlar DG, Jasper AW. Adiabatic states derived from a spin-coupled diabatic transformation: semiclassical trajectory study of photodissociation of HBr and the construction of potential curves for LiBr+. The Journal of Physical Chemistry. A. 112: 5756-69. PMID 18529041 DOI: 10.1021/jp800738b  1
2008 Cramer CJ, Truhlar DG. A universal approach to solvation modeling. Accounts of Chemical Research. 41: 760-8. PMID 18512970 DOI: 10.1021/ar800019z  1
2008 Tishchenko O, Truhlar DG, Ceulemans A, Nguyen MT. A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals. Journal of the American Chemical Society. 130: 7000-10. PMID 18465862 DOI: 10.1021/ja7102907  1
2008 Zhao Y, Truhlar DG. Computational characterization and modeling of buckyball tweezers: density functional study of concave-convex pi...pi interactions. Physical Chemistry Chemical Physics : Pccp. 10: 2813-8. PMID 18464998 DOI: 10.1039/b717744e  1
2008 Dahlke EE, Olson RM, Leverentz HR, Truhlar DG. Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers. The Journal of Physical Chemistry. A. 112: 3976-84. PMID 18393474 DOI: 10.1021/jp077376k  1
2008 Valero R, Costa R, de P R Moreira I, Truhlar DG, Illas F. Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules. The Journal of Chemical Physics. 128: 114103. PMID 18361550 DOI: 10.1063/1.2838987  0.76
2008 Chamberlin AC, Cramer CJ, Truhlar DG. Extension of a temperature-dependent aqueous solvation model to compounds containing nitrogen, fluorine, chlorine, bromine, and sulfur. The Journal of Physical Chemistry. B. 112: 3024-39. PMID 18281971 DOI: 10.1021/jp076682v  1
2008 Zheng J, Gour JR, Lutz JJ, W?och M, Piecuch P, Truhlar DG. A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects. The Journal of Chemical Physics. 128: 044108. PMID 18247931 DOI: 10.1063/1.2825596  1
2008 Dahlke EE, Orthmeyer MA, Truhlar DG. Assessment of multicoefficient correlation methods, second-order Møller-Plesset perturbation theory, and density functional theory for H3O(+)(H2O)n (n = 1-5) and OH(-)(H2O)n (n = 1-4). The Journal of Physical Chemistry. B. 112: 2372-81. PMID 18247594 DOI: 10.1021/jp075823q  1
2008 Zhao Y, Truhlar DG. How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals? The Journal of Physical Chemistry. A. 112: 1095-9. PMID 18211046 DOI: 10.1021/jp7109127  1
2008 Zhao Y, Truhlar DG. Density functionals with broad applicability in chemistry. Accounts of Chemical Research. 41: 157-67. PMID 18186612 DOI: 10.1021/ar700111a  1
2008 Schultz NE, Zhao Y, Truhlar DG. Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations. Journal of Computational Chemistry. 29: 185-9. PMID 17565501 DOI: 10.1002/jcc.20717  1
2007 Zheng J, Zhao Y, Truhlar DG. Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics. Journal of Chemical Theory and Computation. 3: 569-82. PMID 26637036 DOI: 10.1021/ct600281g  1
2007 Marenich AV, Olson RM, Chamberlin AC, Cramer CJ, Truhlar DG. Polarization Effects in Aqueous and Nonaqueous Solutions. Journal of Chemical Theory and Computation. 3: 2055-67. PMID 26636201 DOI: 10.1021/ct7001539  1
2007 Marenich AV, Olson RM, Kelly CP, Cramer CJ, Truhlar DG. Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges. Journal of Chemical Theory and Computation. 3: 2011-33. PMID 26636198 DOI: 10.1021/ct7001418  1
2007 Zhang Y, Lin H, Truhlar DG. Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations. Journal of Chemical Theory and Computation. 3: 1378-98. PMID 26633210 DOI: 10.1021/ct7000107  1
2007 Dahlke EE, Truhlar DG. Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller-Plesset Perturbation Theory Energies for Large Water Clusters. Journal of Chemical Theory and Computation. 3: 1342-8. PMID 26633207 DOI: 10.1021/ct700057x  1
2007 Zhao Y, Truhlar DG. Density Functionals for Noncovalent Interaction Energies of Biological Importance. Journal of Chemical Theory and Computation. 3: 289-300. PMID 26627172 DOI: 10.1021/ct6002719  1
2007 Jasper AW, Schultz NE, Truhlar DG. Transferability of Orthogonal and Nonorthogonal Tight-Binding Models for Aluminum Clusters and Nanoparticles. Journal of Chemical Theory and Computation. 3: 210-8. PMID 26627166 DOI: 10.1021/ct600261s  1
2007 Dahlke EE, Truhlar DG. Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters. Journal of Chemical Theory and Computation. 3: 46-53. PMID 26627150 DOI: 10.1021/ct600253j  1
2007 Ellingson BA, Theis DP, Tishchenko O, Zheng J, Truhlar DG. Reactions of hydrogen atom with hydrogen peroxide. The Journal of Physical Chemistry. A. 111: 13554-66. PMID 18052356 DOI: 10.1021/jp077379x  1
2007 Jasper AW, Truhlar DG. Non-Born-Oppenheimer molecular dynamics of Na...FH photodissociation. The Journal of Chemical Physics. 127: 194306. PMID 18035882 DOI: 10.1063/1.2798763  1
2007 Li ZH, Jasper AW, Truhlar DG. Structures, rugged energetic landscapes, and nanothermodynamics of Al(n) (2 Journal of the American Chemical Society. 129: 14899-910. PMID 17994736 DOI: 10.1021/ja073129i  1
2007 Ellingson BA, Pu J, Lin H, Zhao Y, Truhlar DG. Multicoefficient Gaussian-3 calculation of the rate constant for the OH + CH4 reaction and its 12C/13C kinetic isotope effect with emphasis on the effects of coordinate system and torsional treatment. The Journal of Physical Chemistry. A. 111: 11706-17. PMID 17949061 DOI: 10.1021/jp072843j  1
2007 Allemann RK, Young NJ, Ma S, Truhlar DG, Gao J. Synthetic efficiency in enzyme mechanisms involving carbocations: aristolochene synthase. Journal of the American Chemical Society. 129: 13008-13. PMID 17918834 DOI: 10.1021/ja0722067  1
2007 Ellingson BA, Truhlar DG. Explanation of the unusual temperature dependence of the atmospherically important OH + H(2)S --> H(2)O + HS reaction and prediction of the rate constant at combustion temperatures. Journal of the American Chemical Society. 129: 12765-71. PMID 17910447 DOI: 10.1021/ja072538b  1
2007 Valero R, Truhlar DG. A diabatic representation including both valence nonadiabatic interactions and spin-orbit effects for reaction dynamics. The Journal of Physical Chemistry. A. 111: 8536-51. PMID 17691756 DOI: 10.1021/jp072590u  0.76
2007 Dybala-Defratyka A, Paneth P, Banerjee R, Truhlar DG. Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase. Proceedings of the National Academy of Sciences of the United States of America. 104: 10774-9. PMID 17581872 DOI: 10.1073/pnas.0702188104  0.68
2007 Zhao Y, Truhlar DG. Size-selective supramolecular chemistry in a hydrocarbon nanoring. Journal of the American Chemical Society. 129: 8440-2. PMID 17579412 DOI: 10.1021/ja071884q  1
2007 Bhattacharyya S, Stankovich MT, Truhlar DG, Gao J. Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase. The Journal of Physical Chemistry. A. 111: 5729-42. PMID 17567113 DOI: 10.1021/jp071526+  1
2007 Zheng J, Zhao Y, Truhlar DG. Thermochemical kinetics of hydrogen-atom transfers between methyl, methane, ethynyl, ethyne, and hydrogen. The Journal of Physical Chemistry. A. 111: 4632-42. PMID 17488099 DOI: 10.1021/jp070252n  1
2007 Zhao Y, Truhlar DG. Attractive noncovalent interactions in the mechanism of grubbs second-generation Ru catalysts for olefin metathesis. Organic Letters. 9: 1967-70. PMID 17428063 DOI: 10.1021/ol0705548  1
2007 Pratt LM, Truhlar DG, Cramer CJ, Kass SR, Thompson JD, Xidos JD. Aggregation of alkyllithiums in tetrahydrofuran. The Journal of Organic Chemistry. 72: 2962-6. PMID 17358078 DOI: 10.1021/jo062557o  1
2007 Heyden A, Lin H, Truhlar DG. Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations. The Journal of Physical Chemistry. B. 111: 2231-41. PMID 17288477 DOI: 10.1021/jp0673617  1
2007 Kelly CP, Cramer CJ, Truhlar DG. Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide. The Journal of Physical Chemistry. B. 111: 408-22. PMID 17214493 DOI: 10.1021/jp065403l  1
2007 Zhao Y, Truhlar DG. How well can new-generation density functionals describe protonated epoxides where older functionals fail? The Journal of Organic Chemistry. 72: 295-8. PMID 17194116 DOI: 10.1021/jo061863z  1
2006 Zhao Y, Truhlar DG. Assessment of Model Chemistries for Noncovalent Interactions. Journal of Chemical Theory and Computation. 2: 1009-18. PMID 26633060 DOI: 10.1021/ct060044j  1
2006 González-García N, Pu J, González-Lafont À, Lluch JM, Truhlar DG. Searching for Saddle Points by Using the Nudged Elastic Band Method:  An Implementation for Gas-Phase Systems. Journal of Chemical Theory and Computation. 2: 895-904. PMID 26633048 DOI: 10.1021/ct060032y  1
2006 Lin H, Zhao Y, Tishchenko O, Truhlar DG. Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations. Journal of Chemical Theory and Computation. 2: 1237-54. PMID 26626833 DOI: 10.1021/ct600171u  1
2006 Zhao Y, Schultz NE, Truhlar DG. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. Journal of Chemical Theory and Computation. 2: 364-82. PMID 26626525 DOI: 10.1021/ct0502763  1
2006 Bhatt D, Schultz NE, Jasper AW, Siepmann JI, Truhlar DG. Phase behavior of elemental aluminum using monte carlo simulations. The Journal of Physical Chemistry. B. 110: 26135-42. PMID 17181268 DOI: 10.1021/jp064169w  1
2006 Tishchenko O, Truhlar DG. Optimizing the performance of the multiconfiguration molecular mechanics method. The Journal of Physical Chemistry. A. 110: 13530-6. PMID 17165880 DOI: 10.1021/jp0640833  0.92
2006 Zhao Y, Truhlar DG. Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states. The Journal of Physical Chemistry. A. 110: 13126-30. PMID 17149824 DOI: 10.1021/jp066479k  1
2006 Zhao Y, Truhlar DG. A density functional that accounts for medium-range correlation energies in organic chemistry. Organic Letters. 8: 5753-5. PMID 17134264 DOI: 10.1021/ol062318n  1
2006 Valero R, Truhlar DG. Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride. The Journal of Chemical Physics. 125: 194305. PMID 17129101 DOI: 10.1063/1.2363991  0.76
2006 Zhao Y, Truhlar DG. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. The Journal of Chemical Physics. 125: 194101. PMID 17129083 DOI: 10.1063/1.2370993  1
2006 Schultz NE, Gherman BF, Cramer CJ, Truhlar DG. PdnCO (n = 1,2): accurate Ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling. The Journal of Physical Chemistry. B. 110: 24030-46. PMID 17125374 DOI: 10.1021/jp064467t  1
2006 Fernandez-Ramos A, Miller JA, Klippenstein SJ, Truhlar DG. Modeling the kinetics of bimolecular reactions. Chemical Reviews. 106: 4518-84. PMID 17091928 DOI: 10.1021/cr050205w  0.8
2006 Ellingson BA, Lynch VA, Mielke SL, Truhlar DG. Statistical thermodynamics of bond torsional modes: tests of separable, almost-separable, and improved Pitzer-Gwinn approximations. The Journal of Chemical Physics. 125: 084305. PMID 16965010 DOI: 10.1063/1.2219441  1
2006 Zhao Y, Truhlar DG. Assessment of density functionals for pi systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff bases. The Journal of Physical Chemistry. A. 110: 10478-86. PMID 16942053 DOI: 10.1021/jp0630626  1
2006 Kelly CP, Cramer CJ, Truhlar DG. Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton. The Journal of Physical Chemistry. B. 110: 16066-81. PMID 16898764 DOI: 10.1021/jp063552y  1
2006 Gao J, Ma S, Major DT, Nam K, Pu J, Truhlar DG. Mechanisms and free energies of enzymatic reactions. Chemical Reviews. 106: 3188-209. PMID 16895324 DOI: 10.1021/cr050293k  1
2006 Pu J, Gao J, Truhlar DG. Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions. Chemical Reviews. 106: 3140-69. PMID 16895322 DOI: 10.1021/cr050308e  1
2006 Zhao Y, Truhlar DG. Comparative assessment of density functional methods for 3d transition-metal chemistry. The Journal of Chemical Physics. 124: 224105. PMID 16784261 DOI: 10.1063/1.2202732  1
2006 Pang J, Pu J, Gao J, Truhlar DG, Allemann RK. Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions. Journal of the American Chemical Society. 128: 8015-23. PMID 16771517 DOI: 10.1021/ja061585l  1
2006 Dahlke EE, Truhlar DG. Assessment of the pairwise additive approximation and evaluation of many-body terms for water clusters. The Journal of Physical Chemistry. B. 110: 10595-601. PMID 16771303 DOI: 10.1021/jp061039e  1
2006 Chakraborty A, Truhlar DG. Converged vibrational energy levels and quantum mechanical vibrational partition function of ethane. The Journal of Chemical Physics. 124: 184310. PMID 16709109 DOI: 10.1063/1.2193521  1
2006 Zhao Y, Truhlar DG. Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers. The Journal of Physical Chemistry. A. 110: 5121-9. PMID 16610834 DOI: 10.1021/jp060231d  1
2006 Nangia S, Truhlar DG. Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam. The Journal of Chemical Physics. 124: 124309. PMID 16599676 DOI: 10.1063/1.2168447  1
2006 Bhatt D, Jasper AW, Schultz NE, Siepmann JI, Truhlar DG. Critical properties of aluminum. Journal of the American Chemical Society. 128: 4224-5. PMID 16568986 DOI: 10.1021/ja0577950  1
2006 Chamberlin AC, Cramer CJ, Truhlar DG. Predicting aqueous free energies of solvation as functions of temperature. The Journal of Physical Chemistry. B. 110: 5665-75. PMID 16539512 DOI: 10.1021/jp057264y  1
2006 Jasper AW, Nangia S, Zhu C, Truhlar DG. Non-Born-Oppenheimer molecular dynamics. Accounts of Chemical Research. 39: 101-8. PMID 16489729 DOI: 10.1021/ar040206v  1
2006 Kelly CP, Cramer CJ, Truhlar DG. Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants. The Journal of Physical Chemistry. A. 110: 2493-9. PMID 16480309 DOI: 10.1021/jp055336f  1
2006 Chakraborty A, Zhao Y, Lin H, Truhlar DG. Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H + C2H6 reaction. The Journal of Chemical Physics. 124: 044315. PMID 16460170 DOI: 10.1063/1.2132276  1
2005 Zhu C, Jasper AW, Truhlar DG. Non-Born-Oppenheimer Liouville-von Neumann Dynamics. Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching. Journal of Chemical Theory and Computation. 1: 527-40. PMID 26641672 DOI: 10.1021/ct050021p  1
2005 Pu J, Truhlar DG. Use of Block Hessians for the Optimization of Molecular Geometries. Journal of Chemical Theory and Computation. 1: 54-60. PMID 26641115 DOI: 10.1021/ct0400020  1
2005 Schultz NE, Truhlar DG. New Effective Core Method (Effective Core Potential and Valence Basis Set) for Al Clusters and Nanoparticles and Heteronuclear Al-Containing Molecules. Journal of Chemical Theory and Computation. 1: 41-53. PMID 26641114 DOI: 10.1021/ct0400018  0.96
2005 Kelly CP, Cramer CJ, Truhlar DG. SM6:  A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters. Journal of Chemical Theory and Computation. 1: 1133-52. PMID 26631657 DOI: 10.1021/ct050164b  1
2005 Zhao Y, Tishchenko O, Truhlar DG. How well can density functional methods describe hydrogen bonds to pi acceptors? The Journal of Physical Chemistry. B. 109: 19046-51. PMID 16853454 DOI: 10.1021/jp0534434  1
2005 Dahlke EE, Truhlar DG. Improved density functionals for water. The Journal of Physical Chemistry. B. 109: 15677-83. PMID 16852988 DOI: 10.1021/jp052436c  1
2005 Pu J, Ma S, Gao J, Truhlar DG. Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase. The Journal of Physical Chemistry. B. 109: 8551-6. PMID 16852008 DOI: 10.1021/jp051184c  1
2005 Jasper AW, Schultz NE, Truhlar DG. Analytic potential energy functions for simulating aluminum nanoparticles. The Journal of Physical Chemistry. B. 109: 3915-20. PMID 16851444 DOI: 10.1021/jp044805v  1
2005 Pu J, Truhlar DG. Benchmark calculations of reaction energies, barrier heights, and transition-state geometries for hydrogen abstraction from methanol by a hydrogen atom. The Journal of Physical Chemistry. A. 109: 773-8. PMID 16838946 DOI: 10.1021/jp045574v  1
2005 Lynch VA, Mielke SL, Truhlar DG. High-precision quantum thermochemistry on nonquasiharmonic potentials: converged path-integral free energies and a systematically convergent family of generalized Pitzer-Gwinn approximations. The Journal of Physical Chemistry. A. 109: 10092-9. PMID 16838929 DOI: 10.1021/jp051742n  1
2005 Zhao Y, Truhlar DG. Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methods. The Journal of Physical Chemistry. A. 109: 6624-7. PMID 16834013 DOI: 10.1021/jp052571p  1
2005 Zhao Y, Truhlar DG. Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions. The Journal of Physical Chemistry. A. 109: 5656-67. PMID 16833898 DOI: 10.1021/jp050536c  1
2005 Schultz NE, Zhao Y, Truhlar DG. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations. The Journal of Physical Chemistry. A. 109: 4388-403. PMID 16833770 DOI: 10.1021/jp0504468  1
2005 Zhao Y, Truhlar DG. Multicoefficient extrapolated density functional theory studies of pi...pi interactions: the benzene dimer. The Journal of Physical Chemistry. A. 109: 4209-12. PMID 16833747 DOI: 10.1021/jp050932v  1
2005 Lin H, Truhlar DG. Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations. The Journal of Physical Chemistry. A. 109: 3991-4004. PMID 16833721 DOI: 10.1021/jp0446332  1
2005 Zhao Y, González-García N, Truhlar DG. Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods. The Journal of Physical Chemistry. A. 109: 2012-8. PMID 16833536 DOI: 10.1021/jp045141s  1
2005 Lynch BJ, Zhao Y, Truhlar DG. The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods. The Journal of Physical Chemistry. A. 109: 1643-9. PMID 16833489 DOI: 10.1021/jp045847m  1
2005 Nangia S, Truhlar DG, McGuire MJ, Piecuch P. Can a single-reference approach provide a balanced description of ground and excited states? A comparison of the completely renormalized equation-of-motion coupled-cluster method with multireference quasidegenerate perturbation theory near a conical intersection and along a photodissociation coordinate in ammonia. The Journal of Physical Chemistry. A. 109: 11643-6. PMID 16366611 DOI: 10.1021/jp0556355  1
2005 Bhattacharyya S, Ma S, Stankovich MT, Truhlar DG, Gao J. Potential of mean force calculation for the proton and hydride transfer reactions catalyzed by medium-chain acyl-CoA dehydrogenase: effect of mutations on enzyme catalysis. Biochemistry. 44: 16549-62. PMID 16342946 DOI: 10.1021/bi051630m  1
2005 Schultz NE, Zhao Y, Truhlar DG. Density functionals for inorganometallic and organometallic chemistry. The Journal of Physical Chemistry. A. 109: 11127-43. PMID 16331896 DOI: 10.1021/jp0539223  1
2005 Zhao Y, Schultz NE, Truhlar DG. Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions. The Journal of Chemical Physics. 123: 161103. PMID 16268672 DOI: 10.1063/1.2126975  1
2005 Pu J, Ma S, Garcia-Viloca M, Gao J, Truhlar DG, Kohen A. Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase. Journal of the American Chemical Society. 127: 14879-86. PMID 16231943 DOI: 10.1021/ja054170t  1
2005 Zhao Y, Truhlar DG. How well can new-generation density functional methods describe stacking interactions in biological systems? Physical Chemistry Chemical Physics : Pccp. 7: 2701-5. PMID 16189582 DOI: 10.1039/b507036h  1
2005 Jasper AW, Truhlar DG. Electronic decoherence time for non-Born-Oppenheimer trajectories. The Journal of Chemical Physics. 123: 64103. PMID 16122296 DOI: 10.1063/1.1995695  1
2005 Pu J, Gao J, Truhlar DG. Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1853-65. PMID 16086343 DOI: 10.1002/cphc.200400602  1
2005 Sicinska D, Truhlar DG, Paneth P. Dependence of transition state structure on substrate: the intrinsic C-13 kinetic isotope effect is different for physiological and slow substrates of the ornithine decarboxylase reaction because of different hydrogen bonding structures. Journal of the American Chemical Society. 127: 5414-22. PMID 15826179 DOI: 10.1021/ja042298p  0.68
2005 Chakraborty A, Truhlar DG. Quantum mechanical reaction rate constants by vibrational configuration interaction: the OH + H2->H2O + H reaction as a function of temperature. Proceedings of the National Academy of Sciences of the United States of America. 102: 6744-9. PMID 15774583 DOI: 10.1073/pnas.0408048102  1
2005 Jasper AW, Truhlar DG. Conical intersections and semiclassical trajectories: comparison to accurate quantum dynamics and analyses of the trajectories. The Journal of Chemical Physics. 122: 44101. PMID 15740229 DOI: 10.1063/1.1829031  1
2005 Lin H, Zhao Y, Ellingson BA, Pu J, Truhlar DG. Temperature dependence of carbon-13 kinetic isotope effects of importance to global climate change. Journal of the American Chemical Society. 127: 2830-1. PMID 15740100 DOI: 10.1021/ja0434026  1
2004 Zhu C, Nangia S, Jasper AW, Truhlar DG. Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories. The Journal of Chemical Physics. 121: 7658-70. PMID 15485225 DOI: 10.1063/1.1793991  1
2004 Jasper AW, Zhu C, Nangia S, Truhlar DG. Introductory lecture: nonadiabatic effects in chemical dynamics. Faraday Discussions. 127: 1-22. PMID 15471336 DOI: 10.1039/b405601a  1
2004 Lynch VA, Mielke SL, Truhlar DG. Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations. The Journal of Chemical Physics. 121: 5148-62. PMID 15352807 DOI: 10.1063/1.1782511  1
2004 Garcia-Viloca M, Poulsen TD, Truhlar DG, Gao J. Sensitivity of molecular dynamics simulations to the choice of the X-ray structure used to model an enzymatic reaction. Protein Science : a Publication of the Protein Society. 13: 2341-54. PMID 15322278 DOI: 10.1110/ps.03504104  1
2004 Nangia S, Jasper AW, Miller TF, Truhlar DG. Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method. The Journal of Chemical Physics. 120: 3586-97. PMID 15268520 DOI: 10.1063/1.1641019  1
2004 Zhu C, Jasper AW, Truhlar DG. Non-Born-Oppenheimer trajectories with self-consistent decay of mixing. The Journal of Chemical Physics. 120: 5543-57. PMID 15267430 DOI: 10.1063/1.1648306  1
2004 Chakraborty A, Truhlar DG, Bowman JM, Carter S. Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction. The Journal of Chemical Physics. 121: 2071-84. PMID 15260761 DOI: 10.1063/1.1759627  1
2004 Garcia-Viloca M, Gao J, Karplus M, Truhlar DG. How enzymes work: analysis by modern rate theory and computer simulations. Science (New York, N.Y.). 303: 186-95. PMID 14716003 DOI: 10.1126/science.1088172  1
2003 Garcia-Viloca M, Truhlar DG, Gao J. Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase. Biochemistry. 42: 13558-75. PMID 14622003 DOI: 10.1021/bi034824f  1
2003 Mielke SL, Peterson KA, Schwenke DW, Garrett BC, Truhlar DG, Michael JV, Su MC, Sutherland JW. H+H2 thermal reaction: a convergence of theory and experiment. Physical Review Letters. 91: 063201. PMID 12935072  1
2003 Thompson JD, Cramer CJ, Truhlar DG. Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP. Journal of Computational Chemistry. 24: 1291-304. PMID 12827670 DOI: 10.1002/jcc.10244  1
2003 Garcia-Viloca M, Truhlar DG, Gao J. Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase. Journal of Molecular Biology. 327: 549-60. PMID 12628257  1
2003 Zuev PS, Sheridan RS, Albu TV, Truhlar DG, Hrovat DA, Borden WT. Carbon tunneling from a single quantum state. Science (New York, N.Y.). 299: 867-70. PMID 12574623 DOI: 10.1126/science.1079294  1
2003 Curutchet C, Cramer CJ, Truhlar DG, Ruiz-López MF, Rinaldi D, Orozco M, Luque FJ. Electrostatic component of solvation: comparison of SCRF continuum models. Journal of Computational Chemistry. 24: 284-97. PMID 12548720 DOI: 10.1002/jcc.10143  1
2002 Pratt LM, Ramachandran B, Xidos JD, Cramer CJ, Truhlar DG. Structures and aggregation states of fluoromethyllithium and chloromethyllithium carbenoids in the gas phase and in ethereal solvent. The Journal of Organic Chemistry. 67: 7607-12. PMID 12398479 DOI: 10.1021/jo026022g  1
1999 Li J, Cramer CJ, Truhlar DG. Application of a universal solvation model to nucleic acid bases: comparison of semiempirical molecular orbital theory, ab initio Hartree-Fock theory, and density functional theory. Biophysical Chemistry. 78: 147-55. PMID 17030308  1
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