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: Shaheen Shah, Syed, Oladepo, Sulayman, Ali Ehsan, Muhammad, Iali, Wissam, Alenaizan, Asem, Nahid Siddiqui, Mohammad, Oyama, Munetaka, Al‐Betar, Abdul‐Rahman, Aziz, Md. Abdul

المصدر: Chemical Record; Jan2024, Vol. 24 Issue 1, p1-27, 27p

مصطلحات موضوعية: SUPERCAPACITOR performance, CARBON-based materials, POLYANILINES, ELECTRODE potential, ENERGY storage, SUPERCAPACITORS, SUPERCAPACITOR electrodes, CAPACITORS

المؤلفون: Alenaizan, Asem, Fauché, Kévin, Krishnamurthy, Ramanarayanan, Sherrill, C. David

المساهمون: Directorate for Mathematical and Physical Sciences, NASA Astrobiology Institute

المصدر: Chemistry – A European Journal ; volume 27, issue 12, page 4043-4052 ; ISSN 0947-6539 1521-3765

الإتاحة: https://doi.org/10.1002/chem.202004390Test

المؤلفون: Alenaizan, Asem, Borca, Carlos H., Karunakaran, Suneesh C., Kendall, Amy K., Stubbs, Gerald, Schuster, Gary B., Sherrill, C. David, Hud, Nicholas V.

المساهمون: Division of Chemistry

المصدر: Journal of the American Chemical Society ; volume 143, issue 16, page 6079-6094 ; ISSN 0002-7863 1520-5126

مصطلحات موضوعية: Colloid and Surface Chemistry, Biochemistry, General Chemistry, Catalysis

الإتاحة: https://doi.org/10.1021/jacs.0c12010Test

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: Alenaizan, Asem, Barnett, Joshua L, Hud, Nicholas V, Sherrill, C David, Petrov, Anton S

المساهمون: NSF, NASA

المصدر: Nucleic Acids Research ; volume 49, issue 1, page 79-89 ; ISSN 0305-1048 1362-4962

مصطلحات موضوعية: Genetics

الإتاحة: https://doi.org/10.1093/nar/gkaa1159Test
http://academic.oup.com/nar/article-pdf/49/1/79/35596775/gkaa1159.pdfTest

المؤلفون: Alenaizan, Asem¹ (AUTHOR) aalenaizan@kfupm.edu.sa

المصدر: International Journal of Quantum Chemistry. 10/5/2023, Vol. 123 Issue 19, p1-7. 7p.

مصطلحات موضوعية: *APPROXIMATION theory, *DENSITY functionals, *DENSITY functional theory, *CUSTOMIZATION

المؤلفون: Shaheen Shah, Syed, Oladepo, Sulayman, Ali Ehsan, Muhammad, Iali, Wissam, Alenaizan, Asem, Nahid Siddiqui, Mohammad, Oyama, Munetaka, Al‐Betar, Abdul‐Rahman, Aziz, Md. Abdul

المصدر: The Chemical Record ; volume 24, issue 1 ; ISSN 1527-8999 1528-0691

الإتاحة: https://doi.org/10.1002/tcr.202300105Test

المؤلفون: Almoalim, Hassan, Alkhaldi, Malak Yahya, Alenaizan, Asem, Jalilov, Almaz S.

المساهمون: King Fahd University of Petroleum and Minerals

المصدر: The Journal of Physical Chemistry C ; volume 127, issue 26, page 12640-12647 ; ISSN 1932-7447 1932-7455

مصطلحات موضوعية: Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials

الإتاحة: https://doi.org/10.1021/acs.jpcc.3c02460Test