Analysis of bonding motifs in unusual molecules I: planar hexacoordinated carbon atoms.

Autor: Del Angel Cruz D; Department of Chemistry and Ames National Laboratory, Iowa State University, Ames, Iowa, 50011, USA. mark@si.msg.chem.iastate.edu., Ferreras KN; Department of Chemistry and Ames National Laboratory, Iowa State University, Ames, Iowa, 50011, USA. mark@si.msg.chem.iastate.edu., Harville T; Department of Chemistry and Ames National Laboratory, Iowa State University, Ames, Iowa, 50011, USA. mark@si.msg.chem.iastate.edu., Schoendorff G; Department of Chemistry, University of South Dakota, Vermillion, South Dakota, 57069, USA., Gordon MS; Department of Chemistry and Ames National Laboratory, Iowa State University, Ames, Iowa, 50011, USA. mark@si.msg.chem.iastate.edu.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Aug 14; Vol. 26 (32), pp. 21395-21406. Date of Electronic Publication: 2024 Aug 14.

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures.

Autor: Zahariev F; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Xu P; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Westheimer BM; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Webb S; VeraChem LLC, 12850 Middlebrook Road, Suite 205, Germantown, Maryland 20874-5244, United States., Galvez Vallejo J; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States.; Research School of Computer Science, Australian National University, Canberra, ACT 2601, Australia., Tiwari A; EP Analytics, Inc., 9909 Mira Mesa Boulevard, Suite 230, San Diego, California 92131, United States., Sundriyal V; Department of Computational Modeling and Simulation Engineering, Old Dominion University, Norfolk, Virginia 23529, United States., Sosonkina M; Department of Computational Modeling and Simulation Engineering, Old Dominion University, Norfolk, Virginia 23529, United States., Shen J; Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States., Schoendorff G; Propellants Branch, Rocket Propulsion Division, Aerospace Systems Directorate, Air Force Research Laboratory, AFRL/RQRP, Edwards Air Force Base, California 93524, United States., Schlinsog M; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Sattasathuchana T; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Ruedenberg K; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Roskop LB; Hewlett-Packard Enterprise, 2131 Lindau Lane #1000, Bloomington, Minnesota 55425, United States., Rendell AP; Flinders University, Adelaide, SA 5001, Australia., Poole D; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States.; School of Chemistry & Biochemistry, Georgia Institute of Technology, Athens, Georgia 30332, United States., Piecuch P; Department of Chemistry and Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824, United States., Pham BQ; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Mironov V; Department of Chemistry, Kyungpook National University, Daegu 41566, South Korea., Mato J; Physical Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, Washington 99352, United States., Leonard S; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Leang SS; EP Analytics, Inc., 9909 Mira Mesa Boulevard, Suite 230, San Diego, California 92131, United States., Ivanic J; Advanced Biomedical Computational Science, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21702, United States., Hayes J; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Harville T; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Gururangan K; Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States., Guidez E; Department of Chemistry, University of Colorado Denver, Denver, Colorado 80217, United States., Gerasimov IS; Department of Chemistry, Kyungpook National University, Daegu 41566, South Korea., Friedl C; Institut für Theoretische Physik, Johannes Kepler Universität Linz, Altenberger Str. 69, 4040 Linz, Austria., Ferreras KN; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Elliott G; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Datta D; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Cruz DDA; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Carrington L; EP Analytics, Inc., 9909 Mira Mesa Boulevard, Suite 230, San Diego, California 92131, United States., Bertoni C; Argonne Leadership Computing Facility, Argonne National Laboratory, Lemont, Illinois 60439, United States., Barca GMJ; Research School of Computer Science, Australian National University, Canberra, ACT 2601, Australia., Alkan M; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States., Gordon MS; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Oct 24; Vol. 19 (20), pp. 7031-7055. Date of Electronic Publication: 2023 Oct 04.