Journal ArticleDOI
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao,Laszlo Fusti Molnar,Yousung Jung,Jörg Kussmann,Christian Ochsenfeld,Shawn T. Brown,Andrew T. B. Gilbert,Lyudmila V. Slipchenko,Sergey V. Levchenko,Darragh P. O’Neill,Robert A. DiStasio,Rohini C. Lochan,Tao Wang,Gregory J. O. Beran,Nicholas A. Besley,John M. Herbert,Ching Yeh Lin,Troy Van Voorhis,Siu Hung Chien,Alexander J. Sodt,Ryan P. Steele,Vitaly A. Rassolov,Paul E. Maslen,Prakashan P. Korambath,Ross D. Adamson,Brian Austin,Jon Baker,Edward F. C. Byrd,Holger Dachsel,Robert J. Doerksen,Andreas Dreuw,Barry D. Dunietz,Anthony D. Dutoi,Thomas R. Furlani,Steven R. Gwaltney,Andreas Heyden,So Hirata,Chao-Ping Hsu,Gary S. Kedziora,Rustam Z. Khalliulin,Phil Klunzinger,Aaron M. Lee,Michael S. Lee,WanZhen Liang,Itay Lotan,Nikhil Nair,Baron Peters,Emil Proynov,Piotr A. Pieniazek,Young Min Rhee,Jim Ritchie,Edina Rosta,C. David Sherrill,Andrew C. Simmonett,Joseph E. Subotnik,H. Lee Woodcock,Weimin Zhang,Alexis T. Bell,Arup K. Chakraborty,Daniel M. Chipman,Frerich J. Keil,Arieh Warshel,Warren J. Hehre,Henry F. Schaefer,Jing Kong,Anna I. Krylov,Peter Gill,Martin Head-Gordon,Martin Head-Gordon +68 more
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TLDR
Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.Abstract:
Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.read more
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Study of the stereoselectivity of 2-azido-2-deoxygalactosyl donors: remote protecting group effects and temperature dependency.
Jane Kalikanda,Zhitao Li +1 more
TL;DR: A remote participation model of the acetyl groups is proposed to explain the directing effects of theacetyl groups in glycosylation reactions and its implications for stereoselectivity.
Journal ArticleDOI
Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations
TL;DR: The absolutely localized molecular orbital (ALMO) model is a fully variational approach which permits polarization of molecules interacting in a cluster while prohibiting charge-transfer (or dative interactions) between individual molecules.
Journal ArticleDOI
Phosphorescent Nanocluster Light-Emitting Diodes
Padmanaban S. Kuttipillai,Yimu Zhao,Christopher J. Traverse,Richard J. Staples,Benjamin G. Levine,Richard R. Lunt +5 more
TL;DR: Light-emitting diodes with tunable performance are demonstrated by varying cation substitution to these nanoclusters, andoretical calculations provide insight about the nature of the phosphorescent emitting states, which involves a strong pseudo-Jahn-Teller distortion.
Journal ArticleDOI
Ligand-Induced Proton Transfer and Low-Barrier Hydrogen Bond Revealed by X-ray Crystallography
Derek A. Nichols,Jacqueline C. Hargis,Ruslan Sanishvili,Priyadarshini Jaishankar,Kyle DeFrees,Emmanuel W. Smith,K.K. Wang,Fabio Prati,Adam R. Renslo,H.L. Woodcock,Yu Chen +10 more
TL;DR: Three ultrahigh resolution X-ray crystal structures of CTX-M β-lactamase are reported, demonstrating that desolvation of the active site by ligand binding can provide a protein microenvironment conducive to LBHB formation and suggesting that LBHBs may contribute to stabilization of the TS in general acid/base catalysis together with other preorganized features of enzyme active sites.
Journal ArticleDOI
Highly Selective Liquid-Phase Oxidation of Cyclohexane to KA Oil over Ti-MWW Catalyst: Evidence of Formation of Oxyl Radicals
Wen-Juan Zhou,Wen-Juan Zhou,Raphael Wischert,Kai Xue,Yu-Ting Zheng,Belén Albela,Laurent Bonneviot,Jean-Marc Clacens,Floryan De Campo,Marc Pera-Titus,Peng Wu +10 more
TL;DR: In this paper, the effect of the reaction temperature, reaction time, catalyst amount, and catalyst stability on Ti-MWW zeolite was surveyed in detail, showing that the TiMWW catalyst showed a stable performance and could be recycled at least four times without detectable Ti leaching and loss of structural stability, making it a candidate of choice for industrial KA oil production by deperoxidation of cyclohexyl hydroperoxide.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
疟原虫var基因转换速率变化导致抗原变异[英]/Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A
TL;DR: PfPMP1)与感染红细胞、树突状组胞以及胎盘的单个或多个受体作用,在黏附及免疫逃避中起关键的作�ly.
Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.