VISUAL ASPECTS OF MOTORWAY BRIDGES

Autor: J MURRAY, ACG HAYWARD, CJFP JONES, SIR A HARRIS, BP PRITCHARD, RW ARGILE, K SRISKANDAN, FL HAWES, JA DERRINGTON, W ADDIS, WR VARLEY, JA CUNNISON, RJ AMSTAD

Publikováno v: Proceedings of the Institution of Civil Engineers. 72:675-690

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c9c4ccbb9ab3f01c4258fe52d1bf4eeb
https://doi.org/10.1680/iicep.1982.1607

Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning.

Autor: Eastman P; Department of Chemistry, Stanford University, Stanford, California 94305, United States., Pritchard BP; Molecular Sciences Software Institute, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24060, United States., Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States., Markland TE; Department of Chemistry, Stanford University, Stanford, California 94305, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Oct 08; Vol. 20 (19), pp. 8583-8593. Date of Electronic Publication: 2024 Sep 25.

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Autor: Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Simmonett AC; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA., Parrish RM; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Schieber MC; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Galvelis R; Acellera Labs, C/Doctor Trueta 183, 08005 Barcelona, Spain., Kraus P; School of Molecular and Life Sciences, Curtin University, Kent St., Bentley, Perth, Western Australia 6102, Australia., Kruse H; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic., Di Remigio R; Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway., Alenaizan A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., James AM; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA., Lehtola S; Department of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, Finland., Misiewicz JP; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Scheurer M; Interdisciplinary Center for Scientific Computing, Heidelberg University, D-69120 Heidelberg, Germany., Shaw RA; ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, VIC 3000, Australia., Schriber JB; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Xie Y; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Sirianni DA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., O'Brien JS; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA., Waldrop JM; Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA., Kumar A; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA., Hohenstein EG; SLAC National Accelerator Laboratory, Stanford PULSE Institute, Menlo Park, California 94025, USA., Pritchard BP; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Brooks BR; National Institutes of Health - National Heart, Lung and Blood Institute, Laboratory of Computational Biology, Bethesda, Maryland 20892, USA., Schaefer HF 3rd; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Sokolov AY; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Patkowski K; Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, USA., DePrince AE 3rd; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA., Bozkaya U; Department of Chemistry, Hacettepe University, Ankara 06800, Turkey., King RA; Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA., Evangelista FA; Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA., Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA., Crawford TD; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, USA., Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 May 14; Vol. 152 (18), pp. 184108.

Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory.

Autor: Howard JC; Department of Chemistry, Virginia Tech , Blacksburg, Virginia 24061, United States., Womack JC; Department of Chemistry, University of Southampton , Highfield, Southampton SO17 1BJ, U.K., Dziedzic J; Department of Chemistry, University of Southampton , Highfield, Southampton SO17 1BJ, U.K.; Faculty of Applied Physics and Mathematics, Gdańsk University of Technology , Gdańsk 80-233, Poland., Skylaris CK; Department of Chemistry, University of Southampton , Highfield, Southampton SO17 1BJ, U.K., Pritchard BP; Molecular Sciences Software Institute, Virginia Tech , Blacksburg, Virginia 24060, United States., Crawford TD; Department of Chemistry, Virginia Tech , Blacksburg, Virginia 24061, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2017 Nov 14; Vol. 13 (11), pp. 5572-5581. Date of Electronic Publication: 2017 Oct 17.

Horizontal vectorization of electron repulsion integrals.

Autor: Pritchard BP; School of Computational Science and Engineering, Georgia Institute of Technology, 266 Ferst Drive, Atlanta, Georgia, 30332-0765., Chow E; School of Computational Science and Engineering, Georgia Institute of Technology, 266 Ferst Drive, Atlanta, Georgia, 30332-0765. echow@cc.gatech.edu.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2016 Oct 30; Vol. 37 (28), pp. 2537-46. Date of Electronic Publication: 2016 Sep 13.