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
Reads0
Chats0
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
Citations
More filters
Journal ArticleDOI
Organocatalytic Asymmetric Biginelli-like Reaction Involving Isatin
Mattia Stucchi,Giordano Lesma,Fiorella Meneghetti,Giulia Rainoldi,Alessandro Sacchetti,Alessandra Silvani +5 more
TL;DR: The first asymmetric, Brønsted acid catalyzed Biginelli-like reaction of a ketone has been developed, employing N-substituted isatins as carbonyl substrates, and urea and alkyl acetoacetates as further components.
Journal ArticleDOI
Aqueous electrochemistry of the magnesium surface: Thermodynamic and kinetic profiles
Jodie A. Yuwono,Jodie A. Yuwono,Nick Birbilis,Christopher D. Taylor,Christopher D. Taylor,Kristen S. Williams,Adib J. Samin,Nikhil V. Medhekar +7 more
TL;DR: In this paper, first-principles density functional theory (DFT) calculations are performed to investigate the contribution of each individual reaction at the magnesium/water interface and derive thermodynamic and kinetic models to describe interdependent reactions at the interface and the resultant magnesium electrochemical activity at different pH and potentials.
Journal ArticleDOI
Photoinduced ultrafast dynamics of the triphenylamine-based organic sensitizer D35 on TiO2, ZrO2 and in acetonitrile
Kawon Oum,Peter W. Lohse,Johannes R. Klein,Oliver Flender,Mirko Scholz,Anders Hagfeldt,Gerrit Boschloo,Thomas Lenzer +7 more
TL;DR: The relaxation dynamics of the dye D35 has been characterized by transient absorption spectroscopy in acetonitrile and on TiO (2) and ZrO(2) thin films, and there is no clear evidence for a transient Stark shift, which suggests that initially formed cation-electron (trap state) complexes do not dissociate to form mobile conduction band electrons.
Journal ArticleDOI
Structural optimization of molecular clusters with density functional theory combined with basin hopping
Hainam Do,Nicholas A. Besley +1 more
TL;DR: A basin hopping search algorithm combined with density functional theory is implemented to enable the optimization of molecular clusters without the need for empirical force fields and it is found that H(+) prefers to combine with methanol rather than water in the lowest-energy structures.
Journal ArticleDOI
Influence of Phenylethynylene of Push-Pull Zinc Porphyrins on the Photovoltaic Performance.
Hsien-Hsin Chou,Kamani Sudhir K Reddy,Hui-Ping Wu,Bo-Cheng Guo,Hsuan-Wei Lee,Eric Wei-Guang Diau,Chao-Ping Hsu,Chen-Yu Yeh +7 more
TL;DR: Results indicated that insertion of additional PE unit is beneficial to higher J(SC) by means of improved light-harvesting property due to broadened and red-shifted absorption.
References
More filters
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.