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1.

Elucidating the photodissociation fingerprint and quantifying the determination of organic hydroperoxides in gas-phase autoxidation.

Hu, Zhihong; Di, Qimei; Liu, Bingzhi; Li, Yanbo; He, Yunrui; Zhu, Qingbo; Xu, Qiang; Dagaut, Philippe; Hansen, Nils; Sarathy, S Mani; Xing, Lili; Truhlar, Donald G; Wang, Zhandong.

Proc Natl Acad Sci U S A; 120(10): e2220131120, 2023 Mar 07.

Artículo en Inglés | MEDLINE | ID: mdl-36848575

2.

Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?

Li, Hanwei; Mansoori Kermani, Maryam; Ottochian, Alistar; Crescenzi, Orlando; Janesko, Benjamin G; Truhlar, Donald G; Scalmani, Giovanni; Frisch, Michael J; Ciofini, Ilaria; Adamo, Carlo.

J Am Chem Soc; 146(10): 6721-6732, 2024 Mar 13.

Artículo en Inglés | MEDLINE | ID: mdl-38413362

3.

Direct Observation of Covalently Bound Clusters in Resonantly Stabilized Radical Reactions and Implications for Carbonaceous Particle Growth.

Wang, Hong; Guan, Jiwen; Gao, Jiao; Zhang, Jinyang; Xu, Qiang; Xu, Guangxian; Jiang, Ling; Xing, Lili; Truhlar, Donald G; Wang, Zhandong.

J Am Chem Soc; 146(19): 13571-13579, 2024 May 15.

Artículo en Inglés | MEDLINE | ID: mdl-38710105

4.

Quantitative kinetics reveal that reactions of HO₂ are a significant sink for aldehydes in the atmosphere and may initiate the formation of highly oxygenated molecules via autoxidation.

Gao, Qiao; Shen, Chuanyang; Zhang, Haofei; Long, Bo; Truhlar, Donald G.

Phys Chem Chem Phys; 2024 May 24.

Artículo en Inglés | MEDLINE | ID: mdl-38787752

5.

Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories.

Shu, Yinan; Truhlar, Donald G.

J Phys Chem A; 128(18): 3625-3634, 2024 May 09.

Artículo en Inglés | MEDLINE | ID: mdl-38669454

6.

Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled ⁵A' States and Fourteen Coupled ³A' States of O + O₂.

Shu, Yinan; Akher, Farideh Badichi; Guo, Hua; Truhlar, Donald G.

J Phys Chem A; 128(7): 1207-1217, 2024 Feb 22.

Artículo en Inglés | MEDLINE | ID: mdl-38349764

7.

Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory.

Calio, Paul B; Hermes, Matthew R; Bao, Jie J; Galván, Ignacio Fdez; Lindh, Roland; Truhlar, Donald G; Gagliardi, Laura.

J Phys Chem A; 128(9): 1698-1706, 2024 Mar 07.

Artículo en Inglés | MEDLINE | ID: mdl-38407944

8.

Kinetics of Sulfur Trioxide Reaction with Water Vapor to Form Atmospheric Sulfuric Acid.

Long, Bo; Xia, Yu; Zhang, Yu-Qiong; Truhlar, Donald G.

J Am Chem Soc; 145(36): 19866-19876, 2023 Sep 13.

Artículo en Inglés | MEDLINE | ID: mdl-37651227

9.

Bioinspired Cu(II) Defect Sites in ZIF-8 for Selective Methane Oxidation.

Yang, Ying; Kanchanakungwankul, Siriluk; Bhaumik, Suman; Ma, Qing; Ahn, Sol; Truhlar, Donald G; Hupp, Joseph T.

J Am Chem Soc; 145(40): 22019-22030, 2023 Oct 11.

Artículo en Inglés | MEDLINE | ID: mdl-37782301

10.

Chemical Bonding in Isoelectronic NdO₂ and SmO₂².

Ning, Jiaxin; Truhlar, Donald G.

J Phys Chem A; 127(10): 2295-2305, 2023 Mar 16.

Artículo en Inglés | MEDLINE | ID: mdl-36880996

11.

Electronic Excitation of ortho-Fluorothiophenol.

Ning, Jiaxin; Truhlar, Donald G.

J Phys Chem A; 127(6): 1469-1474, 2023 Feb 16.

Artículo en Inglés | MEDLINE | ID: mdl-36749710

12.

Parametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential.

Akher, Farideh Badichi; Shu, Yinan; Varga, Zoltan; Bhaumik, Suman; Truhlar, Donald G.

J Phys Chem A; 127(24): 5287-5297, 2023 Jun 22.

Artículo en Inglés | MEDLINE | ID: mdl-37307218

13.

Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction.

Lykhin, Aleksandr O; Baumgarten, Moritz K A; Truhlar, Donald G; Gagliardi, Laura.

J Phys Chem A; 127(18): 4194-4205, 2023 May 11.

Artículo en Inglés | MEDLINE | ID: mdl-37130157

14.

ChemPotPy: A Python Library for Analytic Representations of Potential Energy Surfaces and Diabatic Potential Energy Matrices.

Shu, Yinan; Varga, Zoltan; Zhang, Dayou; Truhlar, Donald G.

J Phys Chem A; 127(45): 9635-9640, 2023 Nov 16.

Artículo en Inglés | MEDLINE | ID: mdl-37916790

15.

Comparing Density Functional Theory Metal-Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation.

Brothers, Edward N; Bengali, Ashfaq A; Scalmani, Giovanni; Janesko, Benjamin G; Verma, Pragya; Truhlar, Donald G; Frisch, Michael J.

J Phys Chem A; 127(46): 9695-9704, 2023 Nov 23.

Artículo en Inglés | MEDLINE | ID: mdl-37939355

16.

Association of Cl with C₂H₂ by unified variable-reaction-coordinate and reaction-path variational transition-state theory.

Zhang, Linyao; Truhlar, Donald G; Sun, Shaozeng.

Proc Natl Acad Sci U S A; 117(11): 5610-5616, 2020 Mar 17.

Artículo en Inglés | MEDLINE | ID: mdl-32123079

17.

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

Wang, Ying; Verma, Pragya; Zhang, Lujia; Li, Yaqi; Liu, Zhonghua; Truhlar, Donald G; He, Xiao.

Proc Natl Acad Sci U S A; 117(5): 2294-2301, 2020 02 04.

Artículo en Inglés | MEDLINE | ID: mdl-31953258

18.

Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State Surfaces.

Ye, Jingyun; Truhlar, Donald G.

J Am Chem Soc; 144(28): 12850-12860, 2022 07 20.

Artículo en Inglés | MEDLINE | ID: mdl-35786922

19.

Quantitative Kinetics of HO₂ Reactions with Aldehydes in the Atmosphere: High-Order Dynamic Correlation, Anharmonicity, and Falloff Effects Are All Important.

Long, Bo; Xia, Yu; Truhlar, Donald G.

J Am Chem Soc; 144(43): 19910-19920, 2022 Nov 02.

Artículo en Inglés | MEDLINE | ID: mdl-36264240

20.

Lowering of Reaction Rates by Energetically Favorable Hydrogen Bonding in the Transition State. Degradation of Biofuel Ketohydroperoxides by OH.

Xing, Lili; Lian, Liuchao; Wang, Zhandong; Cheng, Zhanjun; He, Yunrui; Cui, Jintao; Truhlar, Donald G.

J Am Chem Soc; 144(37): 16984-16995, 2022 09 21.

Artículo en Inglés | MEDLINE | ID: mdl-36069709

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