المؤلفون: Evangelista, Francesco A., Li, Chenyang, Verma, Prakash, Hannon, Kevin P., Schriber, Jeffrey B., Zhang, Tianyuan, Cai, Chenxi, Wang, Shuhe, He, Nan, Stair, Nicholas H., Huang, Meng, Huang, Renke, Misiewicz, Jonathon P., Li, Shuhang, Marin, Kevin, Zhao, Zijun, Burns, Lori A.

مصطلحات موضوعية: Physics - Chemical Physics

الوصول الحر: http://arxiv.org/abs/2405.10197Test

المؤلفون: Smith, Daniel GA, Lolinco, Annabelle T, Glick, Zachary L, Lee, Jiyoung, Alenaizan, Asem, Barnes, Taylor A, Borca, Carlos H, Di Remigio, Roberto, Dotson, David L, Ehlert, Sebastian, Heide, Alexander G, Herbst, Michael F, Hermann, Jan, Hicks, Colton B, Horton, Joshua T, Hurtado, Adrian G, Kraus, Peter, Kruse, Holger, Lee, Sebastian JR, Misiewicz, Jonathon P, Naden, Levi N, Ramezanghorbani, Farhad, Scheurer, Maximilian, Schriber, Jeffrey B, Simmonett, Andrew C, Steinmetzer, Johannes, Wagner, Jeffrey R, Ward, Logan, Welborn, Matthew, Altarawy, Doaa, Anwar, Jamshed, Chodera, John D, Dreuw, Andreas, Kulik, Heather J, Liu, Fang, Martínez, Todd J, Matthews, Devin A, Schaefer, Henry F, Šponer, Jiří, Turney, Justin M, Wang, Lee-Ping, De Silva, Nuwan, King, Rollin A, Stanton, John F, Gordon, Mark S, Windus, Theresa L, Sherrill, C David, Burns, Lori A

المصدر: The Journal of Chemical Physics. 155(20)

مصطلحات موضوعية: Networking and Information Technology R&D (NITRD), Physical Sciences, Chemical Sciences, Engineering, Chemical Physics

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/4h8041v9Test

المؤلفون: Schriber, Jeffrey B., Evangelista, Francesco A.

مصطلحات موضوعية: Physics - Chemical Physics

الوصول الحر: http://arxiv.org/abs/1909.07810Test

المؤلفون: Schriber, Jeffrey B., Hannon, Kevin P., Evangelista, Francesco A.

مصطلحات موضوعية: Physics - Chemical Physics

الوصول الحر: http://arxiv.org/abs/1808.09403Test

المؤلفون: Schriber, Jeffrey B., Evangelista, Francesco A.

مصطلحات موضوعية: Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons

الوصول الحر: http://arxiv.org/abs/1603.08063Test

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, 116 Chemical sciences

وصف الملف: application/pdf

العلاقة: 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/10.1063/5.0006002Test; ORCID: /0000-0001-6296-8103/work/75943948; c8096d98-8d4f-4750-808d-858cc2f6492a; http://hdl.handle.net/10138/321376Test; 000536238900004

الإتاحة: http://hdl.handle.net/10138/321376Test

المؤلفون: Schaefer, Henry F., Hohenstein, Edward G., Pritchard, Benjamin P., Sherrill, C. David, Brooks, Bernard R., Crawford, T. Daniel, 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, Sokolov, Alexander Yu., Misiewicz, Jonathon P., Lehtola, Susi, James, Andrew M., Alenaizan, Asem, Di Remigio, Roberto, Kruse, Holger, Patkowski, Konrad, Kraus, Peter, Galvelis, Raimondas, Schieber, Matthew C., Parrish, Robert M., Simmonett, Andrew C., Burns, Lori A., Smith, Daniel G. A., Evangelista, Francesco A., DePrince, A. Eugene, King, Rollin A., Turney, Justin M., BOZKAYA, UĞUR

العلاقة: a7527ee2-7cdd-4b95-a2c1-eb669ca8aca6; https://avesis.hacettepe.edu.tr/publication/details/a7527ee2-7cdd-4b95-a2c1-eb669ca8aca6/oaiTest

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

المؤلفون: Schriber, Jeffrey B.¹ (AUTHOR), Sirianni, Dominic A.¹ (AUTHOR), Smith, Daniel G. A.¹ (AUTHOR), Burns, Lori A.¹ (AUTHOR), Sitkoff, Doree² (AUTHOR), Cheney, Daniel L.² (AUTHOR), Sherrill, C. David¹ (AUTHOR) sherrill@gatech.edu

المصدر: Journal of Chemical Physics. 6/21/2021, Vol. 154 Issue 23, p1-10. 10p.

مصطلحات موضوعية: *PERTURBATION theory, *DISPERSION (Chemistry), *ADRENERGIC receptors, *G protein coupled receptors, *QUANTUM mechanics

مصطلحات جغرافية: LONDON (England)

المؤلفون: Schriber, Jeffrey B.¹ (AUTHOR) jschriber7@gatech.edu, Nascimento, Daniel R.¹ (AUTHOR), Koutsoukas, Alexios² (AUTHOR), Spronk, Steven A.² (AUTHOR), Cheney, Daniel L.² (AUTHOR), Sherrill, C. David³ (AUTHOR) sherrill@gatech.edu

المصدر: Journal of Chemical Physics. 5/14/2021, Vol. 154 Issue 18, p1-17. 17p.

مصطلحات موضوعية: *INTERMOLECULAR forces, *CLIFFS, *INTERMOLECULAR interactions, *LIGAND binding (Biochemistry), *PERTURBATION theory, *PROTEIN-ligand interactions

مصطلحات جغرافية: LONDON (England)

المؤلفون: Schriber, Jeffrey B., Sirianni, Dominic A., Flanagin, George, Parish, Carol A., Miller, Bill R.

المصدر: ACS Symposium Series ; Physical Chemistry Research at Undergraduate Institutions: Innovative and Impactful Approaches, Volume 1 ; page 69-83 ; ISSN 0097-6156 1947-5918 ; ISBN 9780841297432 9780841297425

الإتاحة: https://doi.org/10.1021/bk-2022-1428.ch005Test