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1تقرير
المؤلفون: Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning Jr., T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früuchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., del Campo, J. Martin, Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., de la Roza, A. Otero, Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y., Harrison, R. J.
المصدر: J. Chem. Phys., 152, 184102 (2020)
مصطلحات موضوعية: Physics - Chemical Physics, Physics - Computational Physics
الوصول الحر: http://arxiv.org/abs/2004.12023Test
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2دورية أكاديمية
المؤلفون: Apra, Edoardo, Bylaska, Eric, De Jong, Wibe, Govind, Niranjan, Kowalski, Karol, Straatsma, T.P., Valiev, Marat, Van Dam, Hubertus, Alexeev, Yuri, Anchell, James, Anisimov, Victor, Aquino, Fredy, Atta-Fynn, Raymond, Autschbach, Jochen, Bauman, Nicholas, Becca, Jeffrey, Bernholdt, David, Bhaskaran-Nair, Kiran, Bogatko, Stuart, Borowski, Piotr, Boschen, Jeffery, Brabec, Jiri, Bruner, Adam, Cauet, Emilie, Harrison, Robert, Chen, Cho-Yi, Chuev, G.N., Cramer, C. J., Daily, J., Deegan, M.J.O., Dunning, T.H., Dupuis, M., Dyall, K.G., Fann, G. I., Fischer, S.A., Fonari, A., Früchti, H., Gagliardi, L.
المصدر: The Journal of Chemical Physics, 152
مصطلحات موضوعية: Chimie quantique, Chimie théorique
وصف الملف: 1 full-text file(s): application/pdf
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3دورية أكاديمية
المؤلفون: Avila, J. R., Peters, A. W., Li, Zhanyong, Ortuño, M. A., Martinson, A. B. F., Cramer, C. J., Hupp, J. T., Farha, O. K.
المصدر: Dalton Transactions ; volume 46, issue 18, page 6128-6128 ; ISSN 1477-9226 1477-9234
الإتاحة: https://doi.org/10.1039/c7dt90077eTest
http://pubs.rsc.org/en/content/articlepdf/2017/DT/C7DT90077ETest -
4دورية أكاديمية
المؤلفون: Vitillo J. G., Lu C. C., Cramer C. J., Bhan A., Gagliardi L.
المساهمون: Vitillo, J. G., Lu, C. C., Cramer, C. J., Bhan, A., Gagliardi, L.
مصطلحات موضوعية: Catalysi, C−H bond activation, Density functional theory, MIL-101, MOF, Nonheme iron, Second shell interactions
وصف الملف: ELETTRONICO
العلاقة: info:eu-repo/semantics/altIdentifier/wos/WOS:000611450000009; volume:11; issue:2; firstpage:579; lastpage:589; numberofpages:11; journal:ACS CATALYSIS; http://hdl.handle.net/11383/2103583Test; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85099169173
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5دورية أكاديمية
المؤلفون: Wang, X., Isley III, W. C., Salido, S. I., Sun, Z., Song, L., Tsai, K. H., Cramer, C. J., Dorn, H. C.
المساهمون: National Science Foundation, Eastman Kodak Co., American Chemical Society Petroleum Research Fund
المصدر: Chemical Science ; volume 6, issue 11, page 6482-6495 ; ISSN 2041-6520 2041-6539
الإتاحة: https://doi.org/10.1039/c5sc02499dTest
http://pubs.rsc.org/en/content/articlepdf/2015/SC/C5SC02499DTest -
6دورية أكاديمية
المؤلفون: Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., Martin del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y., Harrison, R. J.
المساهمون: University of St Andrews. School of Chemistry, University of St Andrews. EaSTCHEM
مصطلحات موضوعية: QD Chemistry, NDAS, QD
وصف الملف: application/pdf
العلاقة: Journal of Chemical Physics; 268276008; 4abfe4c5-f078-47e2-abdc-7b2eea7a45d9; 85084785862; 000533417100002; Aprà , E , Bylaska , E J , de Jong , W A , Govind , N , Kowalski , K , Straatsma , T P , Valiev , M , van Dam , H J J , Alexeev , Y , Anchell , J , Anisimov , V , Aquino , F W , Atta-Fynn , R , Autschbach , J , Bauman , N P , Becca , J C , Bernholdt , D E , Bhaskaran-Nair , K , Bogatko , S , Borowski , P , Boschen , J , Brabec , J , Bruner , A , Cauët , E , Chen , Y , Chuev , G N , Cramer , C J , Daily , J , Deegan , M J O , Dunning , T H , Dupuis , M , Dyall , K G , Fann , G I , Fischer , S A , Fonari , A , Früchtl , H , Gagliardi , L , Garza , J , Gawande , N , Ghosh , S , Glaesemann , K , Götz , A W , Hammond , J , Helms , V , Hermes , E D , Hirao , K , Hirata , S , Jacquelin , M , Jensen , L , Johnson , B G , Jónsson , H , Kendall , R A , Klemm , M , Kobayashi , R , Konkov , V , Krishnamoorthy , S , Krishnan , M , Lin , Z , Lins , R D , Littlefield , R J , Logsdail , A J , Lopata , K , Ma , W , Marenich , A V , Martin del Campo , J , Mejia-Rodriguez , D , Moore , J E , Mullin , J M , Nakajima , T , Nascimento , D R , Nichols , J A , Nichols , P J , Nieplocha , J , Otero-de-la-Roza , A , Palmer , B , Panyala , A , Pirojsirikul , T , Peng , B , Peverati , R , Pittner , J , Pollack , L , Richard , R M , Sadayappan , P , Schatz , G C , Shelton , W A , Silverstein , D W , Smith , D M A , Soares , T A , Song , D , Swart , M , Taylor , H L , Thomas , G S , Tipparaju , V , Truhlar , D G , Tsemekhman , K , Van Voorhis , T , Vázquez-Mayagoitia , Á , Verma , P , Villa , O , Vishnu , A , Vogiatzis , K D , Wang , D , Weare , J H , Williamson , M J , Windus , T L , Woliński , K , Wong , A T , Wu , Q , Yang , C , Yu , Q , Zacharias , M , Zhang , Z , Zhao , Y & Harrison , R J 2020 , ' NWChem : past, present, and future ' , Journal of Chemical Physics , vol. 152 , no. 18 , 184102 . https://doi.org/10.1063/5.0004997Test; RIS: urn:D1B84C8551B41C3E6ACEEC5B0F6769FE; ORCID: /0000-0001-6647-4266/work/75248553; https://hdl.handle.net/10023/23151Test
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7دورية أكاديمية
المؤلفون: Simons M. C., Vitillo J. G., Babucci M., Hoffman A. S., Boubnov A., Beauvais M. L., Chen Z., Cramer C. J., Chapman K. W., Bare S. R., Gates B. C., Lu C. C., Gagliardi L., Bhan A.
المساهمون: Simons, M. C., Vitillo, J. G., Babucci, M., Hoffman, A. S., Boubnov, A., Beauvais, M. L., Chen, Z., Cramer, C. J., Chapman, K. W., Bare, S. R., Gates, B. C., Lu, C. C., Gagliardi, L., Bhan, A.
العلاقة: info:eu-repo/semantics/altIdentifier/pmid/31670511; info:eu-repo/semantics/altIdentifier/wos/WOS:000498281600027; volume:141; issue:45; firstpage:18142; lastpage:18151; numberofpages:10; journal:JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; http://hdl.handle.net/11383/2103582Test; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85074965581
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8
المؤلفون: Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J.J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J.O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., Martin Del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M.A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, Dunyou, Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Zhiyong, Zhao, Yan, Harrison, R. J.
المساهمون: Pacific Northwest National Laboratory, Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory, Brookhaven National Laboratory, Argonne National Laboratory, Intel, University of Texas at Arlington, The State University of New York at Buffalo, Pennsylvania State University, Washington University St. Louis, Maria Curie-Sklodowska University, Iowa State University, Czech Academy of Sciences, University of Tennessee System, Université Libre de Bruxelles, Facebook Inc, Russian Academy of Sciences, University of Minnesota Twin Cities, Jodrell Bank Observatory, University of Washington, Dirac Solutions, Naval Research Laboratory, Georgia Institute of Technology, University of St Andrews, Universidad Autónoma Metropolitana, University of California San Diego, Saarland University, Sandia National Laboratories, RIKEN, University of Illinois at Urbana-Champaign, Multiscale Statistical and Quantum Physics, Australian National University, Florida Institute of Technology, University of Science and Technology of China, Fundação Oswaldo Cruz, Zerene Systems LLC, Cardiff University, Louisiana State University, CAS - Institute of Software, Universidad Nacional Autónoma de México, University of Florida, Los Alamos National Laboratory, University of Oviedo, Prince of Songkla University, University of Utah, Northwestern University, Universal Display Corporation, Universidade Federal de Pernambuco, ICREA, Cray Inc, Massachusetts Institute of Technology, 1QBit, Nvidia, University of Tennessee, Knoxville, Shandong Normal University, University of Cambridge, Advanced Micro Devices, Technische Universität München, Stanford University, Wuhan University of Technology, Stony Brook University, Department of Applied Physics, Aalto-yliopisto, Aalto University
وصف الملف: application/pdf
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=od_______661::7fc313527f8047e40c50975776ce5722Test
https://aaltodoc.aalto.fi/handle/123456789/107419Test -
9دورية أكاديمية
المؤلفون: Hong, Sungjun, Huber, S., Gagliardi, Laura, Cramer, C. J., Tolman, W. B.
المصدر: ISSN: 0002-7863 ; Journal of the American Chemical Society, vol. 129, no. 46 (2007) p. 14190-14192.
مصطلحات موضوعية: info:eu-repo/classification/ddc/540
العلاقة: https://archive-ouverte.unige.ch/unige:3583Test; unige:3583
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10دورية أكاديمية
المؤلفون: Beuning, P. J., Nagan, M. C., Cramer, C. J., Musier-Forsyth, K., Gelpi, J. L., Bashford, D.
مصطلحات موضوعية: Journal Article
وصف الملف: text/html