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1Academic Journal
المؤلفون: Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, D.A., Brandenburg, J.G., Bygrave, P.J., Bylsma, R., Campbell, J.E., Car, R., Case, D.H., Chadha, R., Cole, J.C., Cosburn, K., Cuppen, H.M., Curtis, F., Day, G.M., DiStasio, R.A. Jr, Dzyabchenko, A., van Eijck, B.P., Elking, D.M., van den Ende, J.A., Facelli, J.C., Ferraro, M.B., Fusti-Molnar, L., Gatsiou, C-A., Gee, T.S., de Gelder, R., Ghiringhelli, L.M., Goto, H., Grimme, S., Guo, R., Hofmann, D.W.M., Hoja, J., Hylton, R.K., Iuzzolino, L., Jankiewicz, W., de Jong, D.T., Kendrick, John, de Klerk, N.J.J., Ko, H-Y., Kuleshova, L.N., Li, X., Lohani, S., Leusen, Frank J.J., Lund, A.M., Lv, J., Ma, Y., Marom, N., Masunov, A.E., McCabe, P., McMahon, D.P., Meekes, H., Metz, M.P., Misquitta, A.J., Mohamed, S., Monserrat, B., Needs, R.J., Neumann, M.A., Nyman, J., Obata, S., Oberhofer, H., Oganov, A.R., Orendt, A.M., Pagola, G.I., Pantelides, C.C., Pickard, C.J., Podeszwa, R., Price, L.S., Price, S.L., Pulido, A., Read, M.G., Reuter, K., Schneider, E., Schober, C., Shields, G.P., Singh, P., Sugden, I.J., Szalewicz, K., Taylor, C.R., Tkatchenko, A., Tuckerman, M.E., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y., Watson, R.E., de Wijs, G.A., Yang, J., Zhu, Q., Groom, C.R.
مصطلحات موضوعية: Organic crystal-structure prediction (CSP) methods, Blind test
الاتاحة: http://hdl.handle.net/10454/8580
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2Academic Journal
المؤلفون: Shao, Y, Gan, Z, Epifanovsky, E, Gilbert, ATB, Wormit, M, Kussmann, J, Lange, AW, Behn, A, Deng, J, Feng, X, Ghosh, D, Goldey, M, Horn, PR, Jacobson, LD, Kaliman, I, Khaliullin, RZ, Kus̈, T, Landau, A, Liu, J, Proynov, EI, Rhee, YM, Richard, RM, Rohrdanz, MA, Steele, RP, Sundstrom, EJ, Woodcock, HL, Zimmerman, PM, Zuev, D, Albrecht, B, Alguire, E, Austin, B, Beran, GJO, Bernard, YA, Berquist, E, Brandhorst, K, Bravaya, KB, Brown, ST, Casanova, D, Chang, CM, Chen, Y, Chien, SH, Closser, KD, Crittenden, DL, Diedenhofen, M, Distasio, RA, Do, H, Dutoi, AD, Edgar, RG, Fatehi, S, Fusti-Molnar, L, Ghysels, A, Golubeva-Zadorozhnaya, A, Gomes, J, Hanson-Heine, MWD, Harbach, PHP, Hauser, AW, Hohenstein, EG, Holden, ZC, Jagau, TC, Ji, H, Kaduk, B, Khistyaev, K, Kim, J, King, RA, Klunzinger, P, Kosenkov, D, Kowalczyk, T, Krauter, CM, Lao, KU, Laurent, AD, Lawler, KV, Levchenko, SV, Lin, CY, Liu, F, Livshits, E, Lochan, RC, Luenser, A, Manohar, P, Manzer, SF, Mao, SP, Mardirossian, N, Marenich, AV, Maurer, SA, Mayhall, NJ, Neuscamman, E, Oana, CM, Olivares-Amaya, R, Oneill, DP, Parkhill, JA, Perrine, TM, Peverati, R, Prociuk, A, Rehn, DR, Rosta, E, Russ, NJ, Sharada, SM, Sharma, S, Small, DW, Sodt, A
المصدر: Molecular Physics. 113(2)
مصطلحات موضوعية: quantum chemistry, electron correlation, electronic structure theory, Q-Chem, computational modelling, software, density functional theory, Chemical Physics, Atomic, Molecular, Nuclear, Particle and Plasma Physics, Physical Chemistry, Theoretical and Computational Chemistry, Atomic, Molecular, Nuclear, Particle and Plasma Physics, Physical Chemistry (incl. Structural)
وصف الملف: application/pdf
URL الوصول: https://escholarship.org/uc/item/9wn3w79b
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3Academic Journal
المؤلفون: Reilly, AM, Cooper, RI, Adjiman, CS, Bhattacharya, S, Boese, AD, Brandenburg, JG, Bygrave, PJ, Bylsma, R, Campbell, JE, Car, R, Case, DH, Chadha, R, Cole, JC, Cosburn, K, Cuppen, HM, Curtis, F, Day, GM, DiStasio, RA, Dzyabchenko, A, Van Eijck, BP, Elking, DM, Van Den Ende, JA, Facelli, JC, Ferraro, MB, Fusti-Molnar, L, Gatsiou, CA, Gee, TS, De Gelder, R, Ghiringhelli, LM, Goto, H, Grimme, S, Guo, R, Hofmann, DWM, Hoja, J, Hylton, RK, Iuzzolino, L, Jankiewicz, W, De Jong, DT, Kendrick, J, De Klerk, NJJ, Ko, HY, Kuleshova, LN, Li, X, Lohani, S, Leusen, FJJ, Lund, AM, Lv, J, Ma, Y, Marom, N, Masunov, AE, McCabe, P, McMahon, DP, Meekes, H, Metz, MP, Misquitta, AJ, Mohamed, S, Monserrat, B, Needs, RJ, Neumann, MA, Nyman, J, Obata, S, Oberhofer, H, Oganov, AR, Orendt, AM, Pagola, GI, Pantelides, CC, Pickard, CJ, Podeszwa, R, Price, LS, Price, SL, Pulido, A, Read, MG, Reuter, K, Schneider, E, Schober, C, Shields, GP, Singh, P, Sugden, IJ, Szalewicz, K, Taylor, CR, Tkatchenko, A, Tuckerman, ME, Vacarro, F, Vasileiadis, M, Vazquez-Mayagoitia, A, Vogt, L, Wang, Y, Watson, RE, De Wijs, GA, Yang, J, Zhu, Q, Groom, CR
المصدر: urn:ISSN:2052-5192 ; urn:ISSN:2052-5206 ; Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 72, 4, 439-459
مصطلحات موضوعية: Generic health relevance, Cambridge Structural Database, crystal structure prediction, lattice energies, polymorphism, anzsrc-for: 0301 Analytical Chemistry, anzsrc-for: 0306 Physical Chemistry (incl. Structural), anzsrc-for: 0912 Materials Engineering
وصف الملف: application/pdf
Relation: http://hdl.handle.net/1959.4/unsworks_74056; https://unsworks.unsw.edu.au/bitstreams/130c4d55-ce9f-4c50-9d7b-d106267792a0/download; https://doi.org/10.1107/S2052520616007447
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4Academic Journal
المؤلفون: Reilly, A., Cooper, R., Adjiman, C., Bhattacharya, S., Boese, A., Brandenburg, J., Bygrave, P., Bylsma, R., Campbell, J., Car, R., Case, D., Chadha, R., Cole, J., Cosburn, K., Cuppen, H., Curtis, F., Day, G., DiStasio Jr, R., Dzyabchenko, A., van Eijck, B., Elking, D., van den Ende, J., Facelli, J., Ferraro, M., Fusti-Molnar, L., Gatsiou, C., Gee, T., de Gelder, R., Ghiringhelli, L., Goto, H., Grimme, S., Guo, R., Hofmann, D., Hoja, J., Hylton, R., Iuzzolino, L., Jankiewicz, W., de Jong, D., Kendrick, J., de Klerk, N., Ko, H., Kuleshova, L., Li, X., Lohani, S., Leusen, F., Lund, A., Lv, J., Ma, Y., Marom, N., Masunov, A., McCabe, P., McMahon, D., Meekes, H., Metz, M., Misquitta, A., Mohamed, S., Monserrat, B., Needs, R., Neumann, M., Nyman, J., Obata, S., Oberhofer, H., Oganov, A., Orendt, A., Pagola, G., Pantelides, C., Pickard, C., Podeszwa, R., Price, L., Price, S., Pulido, A., Read, M., Reuter, K., Schneider, E., Schober, C., Shields, G., Singh, P., Sugden, I., Szalewicz, K., Taylor, C., Tkatchenko, A., Tuckerman, M., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y., Watson, R., de Wijs, G., Yang, J., Zhu, Q., Groom, C.
المصدر: Acta Crystallographica Section B
وصف الملف: application/pdf
Relation: http://hdl.handle.net/11858/00-001M-0000-002B-462F-0; http://hdl.handle.net/11858/00-001M-0000-002C-59F9-B; http://hdl.handle.net/11858/00-001M-0000-002C-59FA-9
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5Academic Journal
المؤلفون: Reilly, Anthony M., Cooper, Richard I., Adjiman, Claire S., Bhattacharya, Saswata, Boese, A. Daniel, Brandenburg, Jan Gerit, Bygrave, Peter J., Bylsma, Rita, Campbell, Josh E., Car, Roberto, Case, D. H., Chadha, R., Cole, J. C., Cosburn, K., Cuppen, H. M., Curtis, Farren S., Day, G. M., DiStasio Jr., R. A., Dzyabchenko, A., van Eijck, B. P., Elking, D. M., van den Ende, J. A., Facelli, J. C., Ferraro, M. B., Fusti-Molnar, L., Gatsiou, C.-A., Gee, T. S., de Gelder, R., Ghiringhelli, L. M., Goto, H., Grimme, S., Guo, R., Hofmann, D. W. M., Hoja, J., Hylton, R. K., Iuzzolino, L., Jankiewicz, W., de Jong, D. T., Kendrick, J., de Klerk, N. J. J., Ko, H.-Y., Kuleshova, L. N., Li, X., Lohani, S., Leusen, F. J. J., Lund, A. M., Lv, J., Ma, Y., Marom, Noa, Masunov, A. E.
مصطلحات موضوعية: 530 Physik, 540 Chemie
Relation: Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J.; Bylsma, Rita; Campbell, Josh E.; Car, Roberto; Case, D. H.; Chadha, R.; Cole, J. C.; Cosburn, K.; Cuppen, H. M.; Curtis, Farren S.; Day, G. M.; DiStasio Jr., R. A.; Dzyabchenko, A.; van Eijck, B. P.; Elking, D. M.; van den Ende, J. A.; Facelli, J. C.; Ferraro, M. B.; Fusti-Molnar, L.; Gatsiou, C.-A.; Gee, T. S.; de Gelder, R.; Ghiringhelli, L. M.; Goto, H.; Grimme, S.; Guo, R.; Hofmann, D. W. M.; Hoja, J.; Hylton, R. K.; Iuzzolino, L.; Jankiewicz, W.; de Jong, D. T.; Kendrick, J.; de Klerk, N. J. J.; Ko, H.-Y.; Kuleshova, L. N.; Li, X.; Lohani, S.; Leusen, F. J. J.; Lund, A. M.; Lv, J.; Ma, Y.; Marom, Noa; Masunov, A. E.; McCabe, P.; McMahon, D. P.; Meekes, H.; Metz, M. P.; Misquitta, A. J.; Mohamed, S.; Monserrat, B.; Needs, R. J.; Neumann, M. A.; Nyman, J.; Obata, S.; Oberhofer, Harald; Oganov, A. R.; Orendt, A. M.; Pagola, G. I.; Pantelides, C. C.; Pickard, C. J.; Podeszwa, R.; Price, L. S.; Price, S. L.; Pulido, A.; Read, M. G.; Reuter, K.; Schneider, Elia; Schober, C.; Shields, G. P.; Singh, P.; Sugden, I. J.; Szalewicz, K.; Taylor, C. R.; Tkatchenko, Alexandre; Tuckerman, M. E.; Vacarro, F.; Vasileiadis, M.; Vazquez-Mayagoitia, A.; Vogt, L.; Wang, Y.; Watson, R. E.; de Wijs, G. A.; Yang, J.; Zhu, Q.; Groom, C. R.: Report on the sixth blind test of organic crystal structure prediction methods. In: Acta Crystallographica Section B. Bd. 72 (2016) Heft 4 . - S. 439-459. ISSN 2052-5206 DOI: https://doi.org/10.1107/S2052520616007447
الاتاحة: https://eref.uni-bayreuth.de/68474/
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6Academic Journal
المؤلفون: Rhee, YM, Richard, RM, Rohrdanz, MA, Steele, RP, Sundstrom, EJ, Woodcock, HL, Zimmerman, PM, Zuev, D, Albrecht, B, Alguire, E, Austin, B, Beran, GJO, Bernard, YA, Berquist, E, Brandhorst, K, Bravaya, KB, Brown, ST, Casanova, D, Chang, CM, Chen, Y, Chien, SH, Closser, KD, Crittenden, DL, Diedenhofen, M, Distasio, RA, Do, H, Dutoi, AD, Edgar, RG, Fatehi, S, Fusti-Molnar, L, Ghysels, A, Golubeva-Zadorozhnaya, A, Gomes, J, Hanson-Heine, MWD, Harbach, PHP, Hauser, AW, Hohenstein, EG, Holden, ZC, Jagau, TC, Ji, H, Kaduk, B, Stein, T, Khistyaev, K, Kim, J, King, RA, Klunzinger, P, Ghosh, D, Feng, X, Deng, J, Behn, A, Kosenkov, D, Kowalczyk, T, Krauter, CM, Lange, AW, Kussmann, J, Wormit, M, Gilbert, ATB, Epifanovsky, E, Gan, Z, Shao, Y, Livshits, E, Laurent, AD, Lawler, KV, Levchenko, SV, Lin, CY, Liu, F, Lao, KU, Sodt, A, Small, DW, Sharma, S, Sharada, SM, Russ, NJ, Rosta, E, Rehn, DR, Prociuk, A, Peverati, R, Perrine, TM, Parkhill, JA, Oneill, DP, Olivares-Amaya, R, Oana, CM, Neuscamman, E, Mayhall, NJ, Maurer, SA, Marenich, AV, Mardirossian, N, Mao, SP, Manzer, SF, Manohar, P, Luenser, A, Lochan, RC, Wang, T, Watson, MA, Goldey, M, Wenzel, J, White, A, Williams, CF, Yang, J, Yeganeh, S, Yost, SR, You, ZQ, Zhang, IY, Zhang, X, Zhao, Y, Horn, PR, Brooks, BR, Chan, GKL, Chipman, DM, Cramer, CJ, Goddard, WA, Gordon, MS, Hehre, WJ, Klamt, A, Schaefer, HF, Schmidt, MW, Jacobson, LD, Sherrill, CD, Truhlar, DG, Warshel, A, Xu, X, Aspuru-Guzik, A, Baer, R, Vydrov, O, Vogt, L, Vanovschi, V, Tsuchimochi, T, Thom, AJW, Su, YC, Stück, D, Bell, AT, Besley, NA, Chai, JD, Dreuw, A, Kaliman, I, Dunietz, BD, Furlani, TR, Gwaltney, SR, Hsu, CP, Jung, Y, Kong, J, Lambrecht, DS, Liang, W, Ochsenfeld, C, Rassolov, VA, Khaliullin, RZ, Slipchenko, LV, Subotnik, JE, Van Voorhis, T, Herbert, JM, Krylov, AI, Gill, PMW, Head-Gordon, M, Kus̈, T, Landau, A, Liu, J, Proynov, EI
مصطلحات موضوعية: electron correlation, electronic structure theory, Q-CHEM, quantum chemistry, software, computational modelling, density functional theory
Relation: Molecular Physics; Molecular Physics, 2015, v. 113, n. 2, p. 184-215; 215; eid_2-s2.0-84919482525; 184; http://hdl.handle.net/10722/231093; 113
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7Academic Journal
المؤلفون: Balint-Kurti, GG, Fusti-Molnar, L, Brown, A
المصدر: Balint-Kurti , GG , Fusti-Molnar , L & Brown , A 2001 , ' Photodissociation of DOBr - Time-dependent wavepacket calculations ' , Physical Chemistry Chemical Physics , vol. 3 , pp. 3973 - 3980 .
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8Academic Journal
المؤلفون: Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, A.D., Brandenburg, J.G., Bygrave, P.J., Bylsma, R., Campbell, J.E., Car, R., Case, D.H., Chadha, R., Cole, J.C., Cosburn, K., Cuppen, H.M., Curtis, F., Day, G.M., DiStasio, R.A., Jr., Dzyabchenko, A., Van Eijck, B.P., Elking, D.M., Van Den Ende, J.A., Facelli, J.C., Ferraro, M.B., Fusti-Molnar, L., Gatsiou, C.-A., Gee, T.S., De Gelder, R., Ghiringhelli, L.M., Goto, H., Grimme, S., Guo, R., Hofmann, D.W.M., Hoja, J., Hylton, R.K., Iuzzolino, L., Jankiewicz, W., De Jong, D.T., Kendrick, J., De Klerk, N.J.J., Ko, H.-Y., Kuleshova, L.N., Li, X., Lohani, S., Leusen, F.J.J., Lund, A.M., Lv, J., Ma, Y., Marom, N., Masunov, A.E., McCabe, P., McMahon, D.P., Meekes, H., Metz, M.P., Misquitta, A.J., Mohamed, S., Monserrat, B., Needs, R.J., Neumann, M.A., Nyman, J., Obata, S., Oberhofer, H., Oganov, A.R., Orendt, A.M., Pagola, G.I., Pantelides, C.C., Pickard, C.J., Podeszwa, R., Price, L.S., Price, S.L., Pulido, A., Read, M.G., Reuter, K., Schneider, E., Schober, C., Shields, G.P., Singh, P., Sugden, I.J., Szalewicz, K., Taylor, C.R., Tkatchenko, A., Tuckerman, M.E., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y., Watson, R.E., De Wijs, G.A., Yang, J., Zhu, Q., Groom, C.R.
مصطلحات موضوعية: Cambridge Structural Database, crystal structure prediction, lattice energies, polymorphism, Forecasting, Hydrates, Hydration, Molecules, Salts, Cambridge Structural Databases, Density functional approximations, Flexible molecules, Hierarchical approach, Organic crystal structure prediction, Prediction methods, Crystal structure