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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Following Coupled Electronic-Nuclear Motion through Conical Intersections in the Ultrafast Relaxation of β-Apo-8'-carotenal.
TL;DR: Anisotropy studies definitively demonstrate that the excited state dynamics of bapo do not involve a trans-cis isomerization, counter to prior hypotheses.
Journal ArticleDOI
Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted Acidic Zeolites
Jeroen Van der Mynsbrugge,Jeroen Van der Mynsbrugge,Amber Janda,Shaama Mallikarjun Sharada,Li-Chiang Lin,Veronique Van Speybroeck,Martin Head-Gordon,Alexis T. Bell +7 more
TL;DR: In this paper, the authors developed a theoretical model for the cracking and dehydrogenation of n-butane occurring in a series of zeolites containing 10-ring channels and differing in cavity size.
Journal ArticleDOI
Mechanistically informed predictions of binding modes for carbocation intermediates of a sesquiterpene synthase reaction
TL;DR: In this paper, a method that combines quantum mechanics and computational docking is used to generate an all-atom model of every putative intermediate formed in the context of the enzyme active site for tobacco epi-aristolochene synthase.
Journal ArticleDOI
Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation.
Andreas W. Hauser,Narbe Mardirossian,Julien A. Panetier,Martin Head-Gordon,Alexis T. Bell,Peter Schwerdtfeger +5 more
TL;DR: Computer simulations based on density functional theory show that the attachment of a suitable chiral "bouncer" molecule to the pore rim prevents the passage of the undesired enantiomer while letting its mirror image through.
Journal ArticleDOI
Dispersion-oriented soft interaction in a frustrated Lewis pair and the entropic encouragement effect in its formation.
Hyun Woo Kim,Young Min Rhee +1 more
TL;DR: The origin of the stability of a frustrated Lewis pair tBu(3)P:B(C(6)F(5) (3) is investigated computationally to demonstrate the importance of the dispersion interaction and suggests a diverse nature of the FLP when it is involved in chemical reactions.
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.