المؤلفون: Blum, Volker, Asahi, Ryoji, Autschbach, Jochen, Bannwarth, Christoph, Bihlmayer, Gustav, Blügel, Stefan, Burns, Lori A, Crawford, T Daniel, Dawson, William, de Jong, Wibe Albert, Draxl, Claudia, Filippi, Claudia, Genovese, Luigi, Giannozzi, Paolo, Govind, Niranjan, Hammes-Schiffer, Sharon, Hammond, Jeff R, Hourahine, Benjamin, Jain, Anubhav, Kanai, Yosuke, Kent, Paul RC, Larsen, Ask Hjorth, Lehtola, Susi, Li, Xiaosong, Lindh, Roland, Maeda, Satoshi, Makri, Nancy, Moussa, Jonathan, Nakajima, Takahito, Nash, Jessica A, Oliveira, Micael JT, Patel, Pansy D, Pizzi, Giovanni, Pourtois, Geoffrey, Pritchard, Benjamin P, Rabani, Eran, Reiher, Markus, Reining, Lucia, Ren, Xinguo, Rossi, Mariana, Schlegel, H Bernhard, Seriani, Nicola, Slipchenko, Lyudmila V, Thom, Alexander, Valeev, Edward F, Van Troeye, Benoit, Visscher, Lucas, Vlček, Vojtěch, Werner, Hans-Joachim, Williams-Young, David B, Windus, Theresa L

المصدر: Electronic Structure. 6(4)

مصطلحات موضوعية: Information and Computing Sciences, Software Engineering, electronic structure, software, future directions

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/96k425dv
https://escholarship.org/content/qt96k425dv/qt96k425dv.pdf

المؤلفون: Eastman, Peter, Pritchard, Benjamin P., Chodera, John D., Markland, Thomas E.

مصطلحات موضوعية: Physics - Chemical Physics, Computer Science - Machine Learning

URL الوصول: http://arxiv.org/abs/2406.13112

المؤلفون: Eastman, Peter, Behara, Pavan Kumar, Dotson, David L., Galvelis, Raimondas, Herr, John E., Horton, Josh T., Mao, Yuezhi, Chodera, John D., Pritchard, Benjamin P., Wang, Yuanqing, De Fabritiis, Gianni, Markland, Thomas E.

مصطلحات موضوعية: Physics - Chemical Physics, Computer Science - Machine Learning, Quantitative Biology - Biomolecules

URL الوصول: http://arxiv.org/abs/2209.10702

المؤلفون: Burns, Lori A., Sherrill, C. David, Pritchard, Benjamin P.

المصدر: Journal of Chemical Physics; 10/21/2024, Vol. 161 Issue 15, p1-12, 12p

مصطلحات موضوعية: QUANTUM chemistry, RESEARCH personnel, COMPUTER software, SCRIPTS, GEOMETRY

المؤلفون: Richard, Ryan M, Bertoni, Colleen, Boschen, Jeffery S, Keipert, Kristopher, Pritchard, Benjamin, Valeev, Edward F, Harrison, Robert J, de Jong, Wibe A, Windus, Theresa L

المصدر: Computing in Science & Engineering. 21(2)

مصطلحات موضوعية: Information and Computing Sciences, Applied Computing, Networking and Information Technology R&D (NITRD), Numerical and Computational Mathematics, Computation Theory and Mathematics, Distributed Computing, Fluids & Plasmas, Engineering, Information and computing sciences

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/6qg0b0gw

المؤلفون: Eastman, Peter, Behara, Pavan Kumar, Dotson, David L., Galvelis, Raimondas, Herr, John E., Horton, Josh T., Mao, Yuezhi, Chodera, John D., Pritchard, Benjamin P., Wang, Yuanqing, De Fabritiis, Gianni, Markland, Thomas E.

مصطلحات موضوعية: Protein-ligand binding, accuracy, database

وصف الملف: application/pdf

Relation: 11; http://hdl.handle.net/10919/114246; https://doi.org/10.1038/s41597-022-01882-6; 10

الاتاحة: http://hdl.handle.net/10919/114246
https://doi.org/10.1038/s41597-022-01882-6

المؤلفون: Parrish, Robert M, Burns, Lori A, Smith, Daniel GA, Simmonett, Andrew C, DePrince, A Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T Daniel, Sherrill, C David

المصدر: Journal of Chemical Theory and Computation. 13(7)

مصطلحات موضوعية: Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, Biochemistry and Cell Biology, Computer Software, Chemical Physics, Physical chemistry, Theoretical and computational chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/00h3895r

المؤلفون: Smith, Daniel G. A., Burns, Lori A., Simmonett, Andrew C., Parrish, Robert M., Schieber, Matthew C., Galvelis, Raimondas, Kraus, Peter, Kruse, Holger, Di Remigio, Roberto, Alenaizan, Asem, James, Andrew M., Lehtola, Susi, Misiewicz, Jonathon P., Scheurer, Maximilian, Shaw, Robert A., Schriber, Jeffrey B., Xie, Yi, Glick, Zachary L., Sirianni, Dominic A., O'Brien, Joseph Senan, Waldrop, Jonathan M., Kumar, Ashutosh, Hohenstein, Edward G., Pritchard, Benjamin P., Brooks, Bernard R., Schaefer, Henry F., Sokolov, Alexander Yu., Patkowski, Konrad, DePrince, A. Eugene, Bozkaya, Ugur, King, Rollin A., Evangelista, Francesco A., Turney, Justin M., Crawford, T. Daniel, Sherrill, C. David

المساهمون: Department of Chemistry

مصطلحات موضوعية: ADAPTED PERTURBATION-THEORY, DENSITY-FUNCTIONAL THEORY, FRAGMENT POTENTIAL METHOD, COUPLED-CLUSTER METHODS, ANALYTIC ENERGY GRADIENTS, FROZEN NATURAL ORBITALS, SINGLE-REFERENCE, CONFIGURATION-INTERACTION, EXCITATION-ENERGIES, EXCITED-STATES, Chemical sciences

وصف الملف: application/pdf

Relation: The authors are grateful to the contributors of all earlier versions of the PSI program, as well as to all the developers of external libraries, plugins, and interfacing projects. The authors thank Professor Piotr Piecuch for providing the text describing the CCT3 plugin. Several of the co-authors were supported in their development of PSI4 and affiliated projects by the U.S. National Science Foundation through Grant Nos. CHE-1351978, ACI-1449723, CHE-1566192, ACI-1609842, CHE-1661604, CHE-1554354, CHE-1504217 ACI-1547580, and CHE-1900420; by the U.S. Department of Energy through Grant Nos. DE-SC0018412 and DE-SC0016004; by the Office of Basic Energy Sciences Computational Chemical Sciences (CCS) Research Program through Grant No. AL-18-380057; and by the Exascale Computing Project through Grant No. 17-SC-20-SC, a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration. U.B. acknowledges support from the Scientific and Technological Research Council of Turkey (Grant Nos. TUBITAK-114Z786, TUBITAK-116Z506, and TUBITAK-118Z916) and the European Cooperation in Science and Technology (Grant No. CM1405). The work at the National Institutes of Health was supported by the intramural research program of the National Heart, Lung, and Blood Institute. T.D.C. and The Molecular Sciences Software Institute acknowledge the Advanced Research Computing at Virginia Tech for providing computational resources and technical support. H.K. was supported by the SYMBIT project (Reg. No. CZ.02.1.01/0.0/0.0/15_003/0000477) financed by the ERDF. S.L. was supported by the Academy of Finland (Suomen Akatemia) through Project No. 311149. R.D.R. acknowledges partial support by the Research Council of Norway through its Centres of Excellence scheme, Project No. 262695, and through its Mobility Grant scheme, Project No. 261873. P.K. acknowledges support of the Forrest Research Foundation and the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia. D.G.A.S. also acknowledges the Open Force Field Consortium and Initiative for financial and scientific support.; Smith , D G A , Burns , L A , Simmonett , A C , Parrish , R M , Schieber , M C , Galvelis , R , Kraus , P , Kruse , H , Di Remigio , R , Alenaizan , A , James , A M , Lehtola , S , Misiewicz , J P , Scheurer , M , Shaw , R A , Schriber , J B , Xie , Y , Glick , Z L , Sirianni , D A , O'Brien , J S , Waldrop , J M , Kumar , A , Hohenstein , E G , Pritchard , B P , Brooks , B R , Schaefer , H F , Sokolov , A Y , Patkowski , K , DePrince , A E , Bozkaya , U , King , R A , Evangelista , F A , Turney , J M , Crawford , T D & Sherrill , C D 2020 , ' PSI4 1.4 : Open-source software for high-throughput quantum chemistry ' , Journal of Chemical Physics , vol. 152 , no. 18 , 184108 . https://doi.org/10.1063/5.0006002; ORCID: /0000-0001-6296-8103/work/75943948; http://hdl.handle.net/10138/321376; c8096d98-8d4f-4750-808d-858cc2f6492a; 000536238900004

الاتاحة: http://hdl.handle.net/10138/321376

المؤلفون: BOZKAYA, UĞUR, Sherrill, C. David, Crawford, T. Daniel, Turney, Justin M., Evangelista, Francesco A., King, Rollin A., DePrince, A. Eugene, Patkowski, Konrad, Sokolov, Alexander Yu., Schaefer, Henry F., Brooks, Bernard R., Pritchard, Benjamin P., Hohenstein, Edward G., Kumar, Ashutosh, Waldrop, Jonathan M., O'Brien, Joseph Senan, Sirianni, Dominic A., Glick, Zachary L., Xie, Yi, Schriber, Jeffrey B., Shaw, Robert A., Scheurer, Maximilian, Misiewicz, Jonathon P., Lehtola, Susi, James, Andrew M., Alenaizan, Asem, Di Remigio, Roberto, Kruse, Holger, Kraus, Peter, Galvelis, Raimondas, Schieber, Matthew C., Parrish, Robert M., Simmonett, Andrew C., Burns, Lori A., Smith, Daniel G. A.

الاتاحة: https://doi.org/10.1063/5.0006002
https://avesis.hacettepe.edu.tr/publication/details/a7527ee2-7cdd-4b95-a2c1-eb669ca8aca6/oai

المؤلفون: Smith, Daniel G. A., Altarawy, Doaa, Burns, Lori A., Welborn, Matthew, Naden, Levi N., Ward, Logan, Ellis, Sam, Pritchard, Benjamin P., Crawford, T. Daniel

المساهمون: Division of Advanced Cyberinfrastructure, Office of Science

المصدر: WIREs Computational Molecular Science ; volume 11, issue 2 ; ISSN 1759-0876 1759-0884

الاتاحة: http://dx.doi.org/10.1002/wcms.1491
https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fwcms.1491
https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1491
https://onlinelibrary.wiley.com/doi/full-xml/10.1002/wcms.1491
https://wires.onlinelibrary.wiley.com/doi/am-pdf/10.1002/wcms.1491
https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1491

المؤلفون: Eastman, Peter, Behara, Pavan Kumar, Dotson, David L., Galvelis, Raimondas, Herr, John E., Horton, Josh T., Mao, Yuezhi, Chodera, John D., Pritchard, Benjamin P., Wang, Yuanqing, De Fabritiis, Gianni, Markland, Thomas E.

مصطلحات الفهرس: Protein-ligand binding, accuracy, database, Article - Refereed

URL: http://hdl.handle.net/10919/114246

المؤلفون: Pritchard, Benjamin P., Altarawy, Doaa, Didier, Brett, Gibson, Tara D., Windus, Theresa L.

المساهمون: Division of Advanced Cyberinfrastructure

المصدر: Journal of Chemical Information and Modeling ; volume 59, issue 11, page 4814-4820 ; ISSN 1549-9596 1549-960X

الاتاحة: https://doi.org/10.1021/acs.jcim.9b00725
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00725

المؤلفون: Pritchard, Benjamin P., Simpson, Scott, Zurek, Eva

المصدر: Journal of Chemical Education. Jul 2014 91(7):1058-1063.

Peer Reviewed: Y

Page Count: 6

Descriptors: Science Instruction, College Science, Undergraduate Study, Molecular Structure, Computation, Teaching Methods, Laboratory Experiments, Scientific Concepts, Spectroscopy, Energy, Metallurgy, Magnets

المؤلفون: BOZKAYA, UĞUR, Sherrill, C. David, Crawford, T. Daniel, Turney, Justin M., Evangelista, Francesco A., Valeev, Edward F., King, Rollin A., Patkowski, Konrad, Schaefer, Henry F., Prakash, Verma, Pritchard, Benjamin P., Wang, Xiao, Saitow, Masaaki, Kumar, Ashutosh, McAlexander, Harley R., James, Andrew M., Gonthier, Jerome F., Richard, Ryan M., Di Remigio, Roberto, Sokolov, Alexander Yu., Hohenstein, Edward G., DePrince, A. Eugene, Simmonett, Andrew C., Smith, Daniel G. A., Burns, Lori A., Parrish, Robert M.

الاتاحة: https://doi.org/10.1021/acs.jctc.7b00174
https://avesis.hacettepe.edu.tr/publication/details/e1701478-5d19-49bf-b32a-63a50f24bb21/oai

المؤلفون: Nash, Jessica A., Pritchard, Benjamin P.

المصدر: ACS Symposium Series ; Teaching Programming across the Chemistry Curriculum ; page 159-171 ; ISSN 0097-6156 1947-5918 ; ISBN 9780841298194 9780841298170

الاتاحة: http://dx.doi.org/10.1021/bk-2021-1387.ch011
https://pubs.acs.org/doi/pdf/10.1021/bk-2021-1387.ch011

المؤلفون: Pritchard, Benjamin P.

مصطلحات موضوعية: basis sets, basis set exchange, quantum chemistry

Relation: https://doi.org/10.5281/zenodo.3235516; https://doi.org/10.5281/zenodo.3235517; oai:zenodo.org:3235517

الاتاحة: https://doi.org/10.5281/zenodo.3235517

المؤلفون: Smith, Daniel G. A., Altarawy, Doaa, Burns, Lori A., Welborn, Matthew, Naden, Levi N., Ward, Logan, Ellis, Sam, Pritchard, Benjamin P., Crawford, T. Daniel

المصدر: WIREs: Computational Molecular Science; Mar/Apr2021, Vol. 11 Issue 2, p1-15, 15p

مصطلحات موضوعية: QUANTUM chemistry, COMPUTING platforms, PYTHON programming language, COMPUTER programming, QUANTUM computing, WEB-based user interfaces

المؤلفون: Howard, J. Coleman, Womack, James C., Dziedzic, Jacek, Skylaris, Chris-Kriton, Pritchard, Benjamin P., Crawford, T. Daniel

وصف الملف: text

Relation: https://eprints.soton.ac.uk/415278/1/main.pdf; Howard, J. Coleman, Womack, James C., Dziedzic, Jacek, Skylaris, Chris-Kriton, Pritchard, Benjamin P. and Crawford, T. Daniel (2017) Electronically excited states in solution via a smooth dielectric model combined with equation-of-motion coupled cluster theory. Journal of Chemical Theory and Computation, 13 (11), 5572–5581. (doi:10.1021/acs.jctc.7b00833 ).

الاتاحة: https://eprints.soton.ac.uk/415278/
https://eprints.soton.ac.uk/415278/1/main.pdf

المؤلفون: Parrish, Robert M., Burns, Lori A., Smith, Daniel G. A., Simmonett, Andrew C., DePrince, A. Eugene, III, Hohenstein, Edward G., Bozkaya, Ugur, Sokolov, Alexander Yu., Di Remigio, Roberto, Richard, Ryan M., Gonthier, Jerome F., James, Andrew M., McAlexander, Harley R., Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P., Prakash, Verma, Schaefer, Henry F., III, Patkowski, Konrad

URL الوصول: https://explore.openaire.eu/search/publication?articleId=r39c86a4b39b::30b22901242df07e3cc7237506d104e2
https://aperta.ulakbim.gov.tr/record/45127

المؤلفون: Pritchard, Benjamin P., Chow, Edmond

المساهمون: Intel Parallel Computing Center grant

المصدر: Journal of Computational Chemistry ; volume 37, issue 28, page 2537-2546 ; ISSN 0192-8651 1096-987X

الاتاحة: http://dx.doi.org/10.1002/jcc.24483
https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.24483
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24483