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
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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.Abstract:
A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon 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. Emphasis is given to novel features of the program. The parallelization strategy used in the RHF, ROHF, UHF, and GVB sections of the program is described, and detailed speecup results are given. Parallel calculations can be run on ordinary workstations as well as dedicated parallel machines. © John Wiley & Sons, Inc.read more
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Synthesis and study of a series of 3-arylcoumarins as potent and selective monoamine oxidase B inhibitors.
Maria João Matos,Carmen Terán,Yunierkis Pérez-Castillo,Eugenio Uriarte,Lourdes Santana,Dolores Viña +5 more
TL;DR: Coumarin 7 is the most active compound of this 6-substituted-3-arylcoumarins, being 64 times more active than selegiline and also showing the highest hMAO-B specificity.
Journal ArticleDOI
ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials
Mahbubul Islam,Alireza Ostadhossein,Oleg Borodin,A. Todd Yeates,William W. Tipton,Richard G. Hennig,Nitin Kumar,Adri C. T. van Duin +7 more
TL;DR: This work developed a ReaxFF interatomic potential to describe Li-S interactions and performed molecular dynamics simulations to study the structural, mechanical, and kinetic behavior of the amorphous lithiated sulfur (a-LixS) compounds.
Journal ArticleDOI
Predicting autoxidation stability of ether- and amide-based electrolyte solvents for Li-air batteries.
TL;DR: A detailed understanding of the factors influencing the autoxidative stability of ether- and N,N-dialkylamide-based solvents provides several strategies for designing molecules with enhanced air/O(2) stability, comparable or superior to that of structurally related hydrocarbons.
Journal ArticleDOI
Allosteric, chiral-selective drug binding to DNA.
TL;DR: The chiral selectivity observed for the DNA binding of the daunorubicin/WP900 enantiomeric pair is far greater than the selectivity previously reported for a variety of chiral metal complexes.
Journal ArticleDOI
Chemical fragments in real space: definitions, properties, and energetic decompositions.
TL;DR: The physical and chemical meaning of real space molecular fragments resulting from arbitrary partitions of the density is reviewed under a common unifying formalism and it is argued that the merits of a given decomposition should be judged against both the charge and the energetic image it provides.
References
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Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
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Electronic structure calculations on workstation computers: the program system turbomole
TL;DR: TURBOMOLE as discussed by the authors is a program system for SCF that takes full advantage of all discrete point group symmetries and has only modest I/O and background storage requirements.
Journal ArticleDOI
Reaction Path Following in Mass-Weighted Internal Coordinates
TL;DR: In this article, the authors extended their previous algorithm for following reaction paths downhill to use mass-weighted internal coordinates, which has the correct tangent vector and curvature vectors in the limit or small step size but requires only the transition vector and the energy gradients.