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JournalISSN: 0001-4842

Accounts of Chemical Research

About: Accounts of Chemical Research is an academic journal. The journal publishes majorly in the area(s): Catalysis & Enantioselective synthesis. It has an ISSN identifier of 0001-4842. Over the lifetime, 6733 publication(s) have been published receiving 1050314 citation(s). The journal is also known as: Acc. Chem. Res.. more


Journal ArticleDOI: 10.1021/AR700111A
Yan Zhao1, Donald G. Truhlar1Institutions (1)
Abstract: Although density functional theory is widely used in the computational chemistry community, the most popular density functional, B3LYP, has some serious shortcomings: (i) it is better for main-group chemistry than for transition metals; (ii) it systematically underestimates reaction barrier heights; (iii) it is inaccurate for interactions dominated by medium-range correlation energy, such as van der Waals attraction, aromatic−aromatic stacking, and alkane isomerization energies. We have developed a variety of databases for testing and designing new density functionals. We used these data to design new density functionals, called M06-class (and, earlier, M05-class) functionals, for which we enforced some fundamental exact constraints such as the uniform-electron-gas limit and the absence of self-correlation energy. Our M06-class functionals depend on spin-up and spin-down electron densities (i.e., spin densities), spin density gradients, spin kinetic energy densities, and, for nonlocal (also called hybrid)... more

5,267 Citations

Journal ArticleDOI: 10.1021/AR000034B
Mohamed Eddaoudi1, David B. Moler2, Hailian Li2, Banglin Chen2  +3 moreInstitutions (2)
Abstract: Secondary building units (SBUs) are molecular complexes and cluster entities in which ligand coordination modes and metal coordination environments can be utilized in the transformation of these fragments into extended porous networks using polytopic linkers (1,4-benzenedicarboxylate, 1,3,5,7-adamantanetetracarboxylate, etc.). Consideration of the geometric and chemical attributes of the SBUs and linkers leads to prediction of the framework topology, and in turn to the design and synthesis of a new class of porous materials with robust structures and high porosity. more

Topics: SBus (58%)

4,604 Citations

Journal ArticleDOI: 10.1021/AR000033J
Peter A. Kollman1, Irina Massova1, Carolina M. Reyes1, Bernd Kuhn1  +11 moreInstitutions (1)
Abstract: A historical perspective on the application of molecular dynamics (MD) to biological macromolecules is presented. Recent developments combining state-of-the-art force fields with continuum solvation calculations have allowed us to reach the fourth era of MD applications in which one can often derive both accurate structure and accurate relative free energies from molecular dynamics trajectories. We illustrate such applications on nucleic acid duplexes, RNA hairpins, protein folding trajectories, and protein−ligand, protein−protein, and protein−nucleic acid interactions. more

Topics: Implicit solvation (60%), Molecular dynamics (54%)

3,454 Citations

No. of papers from the Journal in previous years

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Journal's top 5 most impactful authors

Joseph Bunnett

11 papers, 150 citations

Sharon Hammes-Schiffer

10 papers, 1.3K citations

Donald G. Truhlar

7 papers, 6.3K citations

Kendall N. Houk

7 papers, 902 citations

J. Fraser Stoddart

7 papers, 998 citations

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