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Items: 1 to 50 of 505

1.

M06-SX screened-exchange density functional for chemistry and solid-state physics.

Wang Y, Verma P, Zhang L, Li Y, Liu Z, Truhlar DG, He X.

Proc Natl Acad Sci U S A. 2020 Jan 17. pii: 201913699. doi: 10.1073/pnas.1913699117. [Epub ahead of print]

PMID:
31953258
2.

Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol.

Zhang L, Truhlar DG, Sun S.

J Chem Phys. 2019 Oct 21;151(15):154306. doi: 10.1063/1.5124870.

PMID:
31640376
3.

Multistructural Anharmonicity Controls the Radical Generation Process in Biofuel Combustion.

Xing L, Wang Z, Truhlar DG.

J Am Chem Soc. 2019 Nov 20;141(46):18531-18543. doi: 10.1021/jacs.9b09194. Epub 2019 Nov 7.

PMID:
31637914
4.

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals.

Sand AM, Kidder KM, Truhlar DG, Gagliardi L.

J Phys Chem A. 2019 Nov 14;123(45):9809-9817. doi: 10.1021/acs.jpca.9b08134. Epub 2019 Oct 31.

PMID:
31609619
5.

Kinetics of the Toluene Reaction with OH Radical.

Zhang RM, Truhlar DG, Xu X.

Research (Wash D C). 2019 May 29;2019:5373785. doi: 10.34133/2019/5373785. eCollection 2019.

6.

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen.

Shu Y, Kryven J, Sampaio de Oliveira-Filho AG, Zhang L, Song GL, Li SL, Meana-Pañeda R, Fu B, Bowman JM, Truhlar DG.

J Chem Phys. 2019 Sep 14;151(10):104311. doi: 10.1063/1.5111547.

PMID:
31521070
7.

OpenMolcas: From Source Code to Insight.

Fdez Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, Dreuw A, Freitag L, Frutos LM, Gagliardi L, Gendron F, Giussani A, González L, Grell G, Guo M, Hoyer CE, Johansson M, Keller S, Knecht S, Kovačević G, Källman E, Li Manni G, Lundberg M, Ma Y, Mai S, Malhado JP, Malmqvist PÅ, Marquetand P, Mewes SA, Norell J, Olivucci M, Oppel M, Phung QM, Pierloot K, Plasser F, Reiher M, Sand AM, Schapiro I, Sharma P, Stein CJ, Sørensen LK, Truhlar DG, Ugandi M, Ungur L, Valentini A, Vancoillie S, Veryazov V, Weser O, Wesołowski TA, Widmark PO, Wouters S, Zech A, Zobel JP, Lindh R.

J Chem Theory Comput. 2019 Nov 12;15(11):5925-5964. doi: 10.1021/acs.jctc.9b00532. Epub 2019 Oct 1.

8.

On-Top Ratio for Atoms and Molecules.

Carlson RK, Truhlar DG, Gagliardi L.

J Phys Chem A. 2019 Sep 26;123(38):8294-8304. doi: 10.1021/acs.jpca.9b04259. Epub 2019 Sep 12.

PMID:
31436419
9.

Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals.

Bao JJ, Truhlar DG.

J Chem Theory Comput. 2019 Oct 8;15(10):5308-5318. doi: 10.1021/acs.jctc.9b00535. Epub 2019 Sep 9.

PMID:
31411880
10.

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications.

Verma P, Janesko BG, Wang Y, He X, Scalmani G, Frisch MJ, Truhlar DG.

J Chem Theory Comput. 2019 Sep 10;15(9):4804-4815. doi: 10.1021/acs.jctc.9b00411. Epub 2019 Aug 5.

PMID:
31381338
11.

Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving.

Gao LG, Zhang RM, Xu X, Truhlar DG.

J Am Chem Soc. 2019 Aug 28;141(34):13635-13642. doi: 10.1021/jacs.9b06506. Epub 2019 Aug 14.

PMID:
31362505
12.

Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness.

Dong SS, Gagliardi L, Truhlar DG.

J Chem Theory Comput. 2019 Aug 13;15(8):4591-4601. doi: 10.1021/acs.jctc.9b00549. Epub 2019 Jul 31.

PMID:
31306007
13.

State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine.

Zhou C, Gagliardi L, Truhlar DG.

Phys Chem Chem Phys. 2019 Jul 7;21(25):13486-13493. doi: 10.1039/c9cp02240f. Epub 2019 Jun 17.

PMID:
31204766
14.

Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems.

Wu XP, Gagliardi L, Truhlar DG.

J Chem Theory Comput. 2019 Jul 9;15(7):4208-4217. doi: 10.1021/acs.jctc.9b00274. Epub 2019 Jun 18.

PMID:
31145606
15.

Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework.

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 DG, Cramer CJ, Lercher JA.

J Am Chem Soc. 2019 Jun 12;141(23):9292-9304. doi: 10.1021/jacs.9b02902. Epub 2019 May 31.

PMID:
31117650
16.

Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments.

Truhlar DG, Hiberty PC, Shaik S, Gordon MS, Danovich D.

Angew Chem Int Ed Engl. 2019 Sep 2;58(36):12332-12338. doi: 10.1002/anie.201904609. Epub 2019 Jul 5. Review.

PMID:
31081208
17.

Rapid unimolecular reaction of stabilized Criegee intermediates and implications for atmospheric chemistry.

Long B, Bao JL, Truhlar DG.

Nat Commun. 2019 May 1;10(1):2003. doi: 10.1038/s41467-019-09948-7.

18.

Correction: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol.

Zhang L, Truhlar DG, Sun S.

Phys Chem Chem Phys. 2019 Apr 21;21(15):8179. doi: 10.1039/c9cp90093d. Epub 2019 Mar 28.

PMID:
30919862
19.

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes.

Sharma P, Bernales V, Knecht S, Truhlar DG, Gagliardi L.

Chem Sci. 2018 Nov 26;10(6):1716-1723. doi: 10.1039/c8sc03569e. eCollection 2019 Feb 14.

20.

Dual Lithiophilic Structure for Uniform Li Deposition.

Yuan S, Bao JL, Li C, Xia Y, Truhlar DG, Wang Y.

ACS Appl Mater Interfaces. 2019 Mar 20;11(11):10616-10623. doi: 10.1021/acsami.8b19654. Epub 2019 Mar 7.

PMID:
30801169
21.

State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound.

Dong SS, Huang KB, Gagliardi L, Truhlar DG.

J Phys Chem A. 2019 Mar 14;123(10):2100-2106. doi: 10.1021/acs.jpca.9b01301. Epub 2019 Mar 4.

PMID:
30779572
22.

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces.

Zhou C, Gagliardi L, Truhlar DG.

J Phys Chem A. 2019 Apr 18;123(15):3389-3394. doi: 10.1021/acs.jpca.8b12479. Epub 2019 Apr 4.

PMID:
30763100
23.

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins.

Marín MDC, De Vico L, Dong SS, Gagliardi L, Truhlar DG, Olivucci M.

J Chem Theory Comput. 2019 Mar 12;15(3):1915-1923. doi: 10.1021/acs.jctc.8b01069. Epub 2019 Feb 20.

PMID:
30721054
24.

Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory.

Bao JJ, Gagliardi L, Truhlar DG.

J Phys Chem Lett. 2019 Feb 21;10(4):799-805. doi: 10.1021/acs.jpclett.8b03846. Epub 2019 Feb 8.

PMID:
30715896
25.

Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts.

Wu XP, Gagliardi L, Truhlar DG.

J Chem Phys. 2019 Jan 28;150(4):041701. doi: 10.1063/1.5043538.

PMID:
30709313
26.

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties.

Verma P, Wang Y, Ghosh S, He X, Truhlar DG.

J Phys Chem A. 2019 Apr 4;123(13):2966-2990. doi: 10.1021/acs.jpca.8b11499. Epub 2019 Mar 14.

PMID:
30707029
27.

Fluorine-free water-in-ionomer electrolytes for sustainable lithium-ion batteries.

He X, Yan B, Zhang X, Liu Z, Bresser D, Wang J, Wang R, Cao X, Su Y, Jia H, Grey CP, Frielinghaus H, Truhlar DG, Winter M, Li J, Paillard E.

Nat Commun. 2018 Dec 14;9(1):5320. doi: 10.1038/s41467-018-07331-6.

28.

Kinetics of the Strongly Correlated CH3O + O2 Reaction: The Importance of Quadruple Excitations in Atmospheric and Combustion Chemistry.

Long B, Bao JL, Truhlar DG.

J Am Chem Soc. 2019 Jan 9;141(1):611-617. doi: 10.1021/jacs.8b11766. Epub 2018 Dec 27.

PMID:
30543103
29.

Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory.

Sharma P, Bernales V, Truhlar DG, Gagliardi L.

J Phys Chem Lett. 2019 Jan 3;10(1):75-81. doi: 10.1021/acs.jpclett.8b03277. Epub 2018 Dec 21.

PMID:
30540476
30.

Effect of energy dependence of the density of states on pressure-dependent rate constants.

Bao JL, Truhlar DG.

Phys Chem Chem Phys. 2018 Dec 12;20(48):30475-30479. doi: 10.1039/c8cp05915b.

PMID:
30511083
31.

Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy.

Shu Y, Dong SS, Parker KA, Bao JL, Zhang L, Truhlar DG.

Phys Chem Chem Phys. 2018 Dec 12;20(48):30209-30218. doi: 10.1039/c8cp04914a.

PMID:
30489584
32.

Is the Inversion of Phosphorus Trihalides (PF3, PCl3, PBr3, and PI3) a Diradical Process?

Varga Z, Verma P, Truhlar DG.

J Phys Chem A. 2019 Jan 10;123(1):301-312. doi: 10.1021/acs.jpca.8b11103. Epub 2018 Dec 24.

PMID:
30485104
33.

Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure Anharmonicity.

Xing L, Bao JL, Wang Z, Wang X, Truhlar DG.

J Am Chem Soc. 2018 Dec 19;140(50):17556-17570. doi: 10.1021/jacs.8b09381. Epub 2018 Dec 6.

PMID:
30468384
34.

Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol.

Zhang L, Truhlar DG, Sun S.

Phys Chem Chem Phys. 2018 Nov 14;20(44):28144-28154. doi: 10.1039/c8cp05215h. Erratum in: Phys Chem Chem Phys. 2019 Apr 21;21(15):8179.

PMID:
30387801
35.

Extrapolation of high-order correlation energies: the WMS model.

Zhao Y, Xia L, Liao X, He Q, Zhao MX, Truhlar DG.

Phys Chem Chem Phys. 2018 Nov 7;20(43):27375-27384. doi: 10.1039/c8cp04973d.

PMID:
30357169
36.

Direct diabatization based on nonadiabatic couplings: the N/D method.

Varga Z, Parker KA, Truhlar DG.

Phys Chem Chem Phys. 2018 Nov 7;20(41):26643-26659. doi: 10.1039/c8cp03410a. Epub 2018 Oct 15.

PMID:
30320314
37.

Revised M06 density functional for main-group and transition-metal chemistry.

Wang Y, Verma P, Jin X, Truhlar DG, He X.

Proc Natl Acad Sci U S A. 2018 Oct 9;115(41):10257-10262. doi: 10.1073/pnas.1810421115. Epub 2018 Sep 20.

38.
39.

Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution.

Engelage E, Schulz N, Heinen F, Huber SM, Truhlar DG, Cramer CJ.

Chemistry. 2018 Oct 26;24(60):15983-15987. doi: 10.1002/chem.201803652. Epub 2018 Oct 9.

PMID:
30152113
40.

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization.

Liu J, Ye J, Li Z, Otake KI, Liao Y, Peters AW, Noh H, Truhlar DG, Gagliardi L, Cramer CJ, Farha OK, Hupp JT.

J Am Chem Soc. 2018 Sep 12;140(36):11174-11178. doi: 10.1021/jacs.8b06006. Epub 2018 Aug 30.

PMID:
30141922
41.

Combining Wave Function Methods with Density Functional Theory for Excited States.

Ghosh S, Verma P, Cramer CJ, Gagliardi L, Truhlar DG.

Chem Rev. 2018 Aug 8;118(15):7249-7292. doi: 10.1021/acs.chemrev.8b00193. Epub 2018 Jul 25.

PMID:
30044618
42.

State-interaction pair-density functional theory.

Sand AM, Hoyer CE, Truhlar DG, Gagliardi L.

J Chem Phys. 2018 Jul 14;149(2):024106. doi: 10.1063/1.5036727.

PMID:
30007390
43.

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2.

Oakley MS, Bao JJ, Klobukowski M, Truhlar DG, Gagliardi L.

J Phys Chem A. 2018 Jul 5;122(26):5742-5749. doi: 10.1021/acs.jpca.7b12366. Epub 2018 Jun 20.

PMID:
29870248
44.

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms.

Wu XP, Gagliardi L, Truhlar DG.

Molecules. 2018 May 30;23(6). pii: E1309. doi: 10.3390/molecules23061309.

45.

Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere.

Long B, Bao JL, Truhlar DG.

Proc Natl Acad Sci U S A. 2018 Jun 12;115(24):6135-6140. doi: 10.1073/pnas.1804453115. Epub 2018 May 29.

46.

Cerium Metal-Organic Framework for Photocatalysis.

Wu XP, Gagliardi L, Truhlar DG.

J Am Chem Soc. 2018 Jun 27;140(25):7904-7912. doi: 10.1021/jacs.8b03613. Epub 2018 Jun 13.

PMID:
29807431
47.

Publisher's Note: "Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4-" [J. Chem. Phys. 148, 124305 (2018)].

Sharma P, Truhlar DG, Gagliardi L.

J Chem Phys. 2018 Apr 28;148(16):169901. doi: 10.1063/1.5036528. No abstract available.

PMID:
29716207
48.

Self-Interaction Error in Density Functional Theory: An Appraisal.

Bao JL, Gagliardi L, Truhlar DG.

J Phys Chem Lett. 2018 May 3;9(9):2353-2358. doi: 10.1021/acs.jpclett.8b00242. Epub 2018 Apr 24.

PMID:
29624392
49.

Potential energy surface of triplet O4.

Paukku Y, Varga Z, Truhlar DG.

J Chem Phys. 2018 Mar 28;148(12):124314. doi: 10.1063/1.5017489.

PMID:
29604894
50.

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4.

Sharma P, Truhlar DG, Gagliardi L.

J Chem Phys. 2018 Mar 28;148(12):124305. doi: 10.1063/1.5021185. Erratum in: J Chem Phys. 2018 Apr 28;148(16):169901.

PMID:
29604854

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