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of 2 165
pro vyhledávání: '"Marenich AV"'
Autor:
Aprà, E, Bylaska, EJ, de Jong, WA, Govind, N, Kowalski, K, Straatsma, TP, Valiev, M, van Dam, HJJ, Alexeev, Y, Anchell, J, Anisimov, V, Aquino, FW, Atta-Fynn, R, Autschbach, J, Bauman, NP, Becca, JC, Bernholdt, DE, Bhaskaran-Nair, K, Bogatko, S, Borowski, P, Boschen, J, Brabec, J, Bruner, A, Cauët, E, Chen, Y, Chuev, GN, Cramer, CJ, Daily, J, Deegan, MJO, Dunning, TH, Dupuis, M, Dyall, KG, Fann, GI, Fischer, SA, Fonari, A, Früchtl, H, Gagliardi, L, Garza, J, Gawande, N, Ghosh, S, Glaesemann, K, Götz, AW, Hammond, J, Helms, V, Hermes, ED, Hirao, K, Hirata, S, Jacquelin, M, Jensen, L, Johnson, BG, Jónsson, H, Kendall, RA, Klemm, M, Kobayashi, R, Konkov, V, Krishnamoorthy, S, Krishnan, M, Lin, Z, Lins, RD, Littlefield, RJ, Logsdail, AJ, Lopata, K, Ma, W, Marenich, AV, Martin Del Campo, J, Mejia-Rodriguez, D, Moore, JE, Mullin, JM, Nakajima, T, Nascimento, DR, Nichols, JA, Nichols, PJ, Nieplocha, J, Otero-de-la-Roza, A, Palmer, B, Panyala, A, Pirojsirikul, T, Peng, B, Peverati, R, Pittner, J, Pollack, L, Richard, RM, Sadayappan, P, Schatz, GC, Shelton, WA, Silverstein, DW, Smith, DMA, Soares, TA, Song, D, Swart, M, Taylor, HL, Thomas, GS, Tipparaju, V, Truhlar, DG, Tsemekhman, K, Van Voorhis, T, Vázquez-Mayagoitia, Á, Verma, P, Villa, O, Vishnu, A
Publikováno v:
Journal of Chemical Physics, vol 152, iss 18
The Journal of chemical physics, vol 152, iss 18
The Journal of chemical physics, vol 152, iss 18
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::0267d64a75197a015acad13794a834b0
https://escholarship.org/uc/item/21w7f5w7
https://escholarship.org/uc/item/21w7f5w7
Autor:
Epifanovsky E; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Gilbert ATB; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Feng X; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Lee J; Department of Chemistry, University of California, Berkeley, California 94720, USA., Mao Y; Department of Chemistry, University of California, Berkeley, California 94720, USA., Mardirossian N; Department of Chemistry, University of California, Berkeley, California 94720, USA., Pokhilko P; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., White AF; Department of Chemistry, University of California, Berkeley, California 94720, USA., Coons MP; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Dempwolff AL; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Gan Z; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Hait D; Department of Chemistry, University of California, Berkeley, California 94720, USA., Horn PR; Department of Chemistry, University of California, Berkeley, California 94720, USA., Jacobson LD; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Kaliman I; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Kussmann J; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Lange AW; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Lao KU; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Levine DS; Department of Chemistry, University of California, Berkeley, California 94720, USA., Liu J; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., McKenzie SC; Research School of Chemistry, Australian National University, Canberra, Australia., Morrison AF; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Nanda KD; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Plasser F; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Rehn DR; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Vidal ML; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark., You ZQ; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Zhu Y; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Alam B; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Albrecht BJ; Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA., Aldossary A; Department of Chemistry, University of California, Berkeley, California 94720, USA., Alguire E; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Andersen JH; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark., Athavale V; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Barton D; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg, Luxembourg., Begam K; Department of Physics, Kent State University, Kent, Ohio 44242, USA., Behn A; Department of Chemistry, University of California, Berkeley, California 94720, USA., Bellonzi N; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Bernard YA; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Berquist EJ; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Burton HGA; Department of Chemistry, University of Cambridge, Cambridge, United Kingdom., Carreras A; Donostia International Physics Center, 20080 Donostia, Euskadi, Spain., Carter-Fenk K; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Chakraborty R; Department of Chemistry, University of California, Berkeley, California 94720, USA., Chien AD; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA., Closser KD; Department of Chemistry, University of California, Berkeley, California 94720, USA., Cofer-Shabica V; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Dasgupta S; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., de Wergifosse M; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Deng J; Research School of Chemistry, Australian National University, Canberra, Australia., Diedenhofen M; COSMOlogic GmbH & Co. KG, Imbacher Weg 46, D-51379 Leverkusen, Germany., Do H; School of Chemistry, University of Nottingham, Nottingham, United Kingdom., Ehlert S; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Beringstr. 4, 53115 Bonn, Germany., Fang PT; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Fatehi S; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Feng Q; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA., Friedhoff T; Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA., Gayvert J; Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA., Ge Q; Department of Chemistry, University of California, Berkeley, California 94720, USA., Gidofalvi G; Department of Chemistry and Biochemistry, Gonzaga University, Spokane, Washington 99258, USA., Goldey M; Department of Chemistry, University of California, Berkeley, California 94720, USA., Gomes J; Department of Chemistry, University of California, Berkeley, California 94720, USA., González-Espinoza CE; Department of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland., Gulania S; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Gunina AO; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Hanson-Heine MWD; School of Chemistry, University of Nottingham, Nottingham, United Kingdom., Harbach PHP; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Hauser A; Institute of Experimental Physics, Graz University of Technology, Graz, Austria., Herbst MF; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Hernández Vera M; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Hodecker M; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Holden ZC; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Houck S; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA., Huang X; Department of Chemistry, Xiamen University, Xiamen 361005, China., Hui K; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Huynh BC; Department of Chemistry, University of Cambridge, Cambridge, United Kingdom., Ivanov M; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Jász Á; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., Ji H; Graduate School of Energy, Environment, Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea., Jiang H; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA., Kaduk B; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Kähler S; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Khistyaev K; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Kim J; Graduate School of Energy, Environment, Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea., Kis G; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., Klunzinger P; Wavefunction, Inc., Irvine, California 92612, USA., Koczor-Benda Z; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Koh JH; Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA., Kosenkov D; Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA., Koulias L; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA., Kowalczyk T; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Krauter CM; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Kue K; Institute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan., Kunitsa A; Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA., Kus T; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Ladjánszki I; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., Landau A; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Lawler KV; Department of Chemistry, University of California, Berkeley, California 94720, USA., Lefrancois D; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Lehtola S; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Li RR; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA., Li YP; Department of Chemistry, University of California, Berkeley, California 94720, USA., Liang J; Department of Chemistry, University of California, Berkeley, California 94720, USA., Liebenthal M; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA., Lin HH; Institute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan., Lin YS; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Liu F; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Liu KY; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Loipersberger M; Department of Chemistry, University of California, Berkeley, California 94720, USA., Luenser A; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Manjanath A; Institute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan., Manohar P; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Mansoor E; Department of Chemistry, University of California, Berkeley, California 94720, USA., Manzer SF; Department of Chemistry, University of California, Berkeley, California 94720, USA., Mao SP; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Marenich AV; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA., Markovich T; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA., Mason S; School of Chemistry, University of Nottingham, Nottingham, United Kingdom., Maurer SA; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., McLaughlin PF; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Menger MFSJ; Zernike Institute for Advanced Materials, University of Groningen, 9774AG Groningen, The Netherlands., Mewes JM; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Mewes SA; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Morgante P; Department of Chemistry, Florida Institute of Technology, Melbourne, Florida 32901, USA., Mullinax JW; Department of Chemistry, Florida Institute of Technology, Melbourne, Florida 32901, USA., Oosterbaan KJ; Department of Chemistry, University of California, Berkeley, California 94720, USA., Paran G; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Paul AC; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Paul SK; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Pavošević F; Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA., Pei Z; School of Electrical and Computer Engineering, University of Oklahoma, Norman, Oklahoma 73019, USA., Prager S; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Proynov EI; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Rák Á; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., Ramos-Cordoba E; Department of Chemistry, University of California, Berkeley, California 94720, USA., Rana B; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Rask AE; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA., Rettig A; Department of Chemistry, University of California, Berkeley, California 94720, USA., Richard RM; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Rob F; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Rossomme E; Department of Chemistry, University of California, Berkeley, California 94720, USA., Scheele T; Institute for Physical and Theoretical Chemistry, University of Bremen, Bremen, Germany., Scheurer M; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Schneider M; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Sergueev N; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA., Sharada SM; Department of Chemistry, University of California, Berkeley, California 94720, USA., Skomorowski W; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Small DW; Department of Chemistry, University of California, Berkeley, California 94720, USA., Stein CJ; Department of Chemistry, University of California, Berkeley, California 94720, USA., Su YC; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Sundstrom EJ; Department of Chemistry, University of California, Berkeley, California 94720, USA., Tao Z; Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA., Thirman J; Department of Chemistry, University of California, Berkeley, California 94720, USA., Tornai GJ; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., Tsuchimochi T; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Tubman NM; Department of Chemistry, University of California, Berkeley, California 94720, USA., Veccham SP; Department of Chemistry, University of California, Berkeley, California 94720, USA., Vydrov O; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Wenzel J; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Witte J; Department of Chemistry, University of California, Berkeley, California 94720, USA., Yamada A; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA., Yao K; Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA., Yeganeh S; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Yost SR; Department of Chemistry, University of California, Berkeley, California 94720, USA., Zech A; Department of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland., Zhang IY; Department of Chemistry, Fudan University, Shanghai 200433, China., Zhang X; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Zhang Y; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Zuev D; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA., Aspuru-Guzik A; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA., Bell AT; Department of Chemical Engineering, University of California, Berkeley, California 94720, USA., Besley NA; School of Chemistry, University of Nottingham, Nottingham, United Kingdom., Bravaya KB; Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA., Brooks BR; Laboratory of Computational Biophysics, National Institute of Health, Bethesda, Maryland 20892, USA., Casanova D; Donostia International Physics Center, 20080 Donostia, Euskadi, Spain., Chai JD; Department of Physics, National Taiwan University, Taipei 10617, Taiwan., Coriani S; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kgs Lyngby, Denmark., Cramer CJ; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA., Cserey G; Stream Novation Ltd., Práter utca 50/a, H-1083 Budapest, Hungary., DePrince AE 3rd; Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA., DiStasio RA Jr; Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA., Dreuw A; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany., Dunietz BD; Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44240, USA., Furlani TR; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, USA., Goddard WA 3rd; Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA., Hammes-Schiffer S; Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA., Head-Gordon T; Department of Chemistry, University of California, Berkeley, California 94720, USA., Hehre WJ; Wavefunction, Inc., Irvine, California 92612, USA., Hsu CP; Institute of Chemistry, Academia Sinica, 128, Academia Road Section 2, Nangang District, Taipei 11529, Taiwan., Jagau TC; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Jung Y; Graduate School of Energy, Environment, Water and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea., Klamt A; COSMOlogic GmbH & Co. KG, Imbacher Weg 46, D-51379 Leverkusen, Germany., Kong J; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Lambrecht DS; Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA., Liang W; Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China., Mayhall NJ; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, USA., McCurdy CW; Department of Chemistry, University of California, Davis, California 95616, USA., Neaton JB; Department of Physics, University of California, Berkeley, California 94720, USA., Ochsenfeld C; Department of Chemistry, Ludwig Maximilian University, Butenandtstr. 7, D-81377 München, Germany., Parkhill JA; Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, USA., Peverati R; Department of Chemistry, Florida Institute of Technology, Melbourne, Florida 32901, USA., Rassolov VA; Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, USA., Shao Y; Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA., Slipchenko LV; Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA., Stauch T; Department of Chemistry, University of California, Berkeley, California 94720, USA., Steele RP; Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, Salt Lake City, Utah 84112, USA., Subotnik JE; Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA., Thom AJW; Department of Chemistry, University of Cambridge, Cambridge, United Kingdom., Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg, Luxembourg., Truhlar DG; Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA., Van Voorhis T; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Wesolowski TA; Department of Physical Chemistry, University of Geneva, 30, Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland., Whaley KB; Department of Chemistry, University of California, Berkeley, California 94720, USA., Woodcock HL 3rd; Department of Chemistry, University of South Florida, Tampa, Florida 33620, USA., Zimmerman PM; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA., Faraji S; Zernike Institute for Advanced Materials, University of Groningen, 9774AG Groningen, The Netherlands., Gill PMW; Research School of Chemistry, Australian National University, Canberra, Australia., Head-Gordon M; Department of Chemistry, University of California, Berkeley, California 94720, USA., Herbert JM; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA., Krylov AI; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2021 Aug 28; Vol. 155 (8), pp. 084801.
Autor:
Kalhor, Sepideh1 (AUTHOR), Fattahi, Alireza1 (AUTHOR) fattahi@sharif.edu
Publikováno v:
Scientific Reports. 11/22/2024, Vol. 14 Issue 1, p1-34. 34p.
Autor:
Khadem Sadigh, Mahsa1 (AUTHOR) mahsa.sadigh@ubonab.ac.ir, Sayyar, Z.2 (AUTHOR), Shamkhali, A. N.3 (AUTHOR), Teimuri-Mofrad, R.4 (AUTHOR), Rahimpour, K.4 (AUTHOR)
Publikováno v:
Scientific Reports. 11/4/2024, Vol. 14 Issue 1, p1-21. 21p.
Autor:
Wasternack, Janos1 (AUTHOR), Schröder, Hendrik V.1 (AUTHOR), Witte, J. Felix2 (AUTHOR), Ilisson, Mihkel1 (AUTHOR), Hupatz, Henrik1 (AUTHOR), Hille, Julian F.1 (AUTHOR), Gaedke, Marius1 (AUTHOR), Valkonen, Arto M.3 (AUTHOR), Sobottka, Sebastian4 (AUTHOR), Krappe, Alexander5 (AUTHOR), Schubert, Mario6 (AUTHOR), Paulus, Beate2 (AUTHOR), Rissanen, Kari3 (AUTHOR), Sarkar, Biprajit4,7 (AUTHOR), Eigler, Siegfried5 (AUTHOR), Resch-Genger, Ute8 (AUTHOR), Schalley, Christoph A.1 (AUTHOR) c.schalley@fu-berlin.de
Publikováno v:
Communications Chemistry. 10/4/2024, Vol. 7 Issue 1, p1-11. 11p.
Autor:
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
Publikováno v:
Molecular Physics, vol 113, iss 2
A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::42d721b79ca0a5bc0cba329d5fd5c92e
https://escholarship.org/uc/item/9wn3w79b
https://escholarship.org/uc/item/9wn3w79b
Autor:
Aprà E; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Bylaska EJ; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., de Jong WA; Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Govind N; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Kowalski K; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Straatsma TP; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Valiev M; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., van Dam HJJ; Brookhaven National Laboratory, Upton, New York 11973, USA., Alexeev Y; Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA., Anchell J; Intel Corporation, Santa Clara, California 95054, USA., Anisimov V; Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA., Aquino FW; QSimulate, Cambridge, Massachusetts 02139, USA., Atta-Fynn R; Department of Physics, The University of Texas at Arlington, Arlington, Texas 76019, USA., Autschbach J; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, USA., Bauman NP; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Becca JC; Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, USA., Bernholdt DE; Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Bhaskaran-Nair K; Washington University, St. Louis, Missouri 63130, USA., Bogatko S; 4G Clinical, Wellesley, Massachusetts 02481, USA., Borowski P; Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, 20-031 Lublin, Poland., Boschen J; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA., Brabec J; J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 18223 Prague 8, Czech Republic., Bruner A; Department of Chemistry and Physics, University of Tennessee at Martin, Martin, Tennessee 38238, USA., Cauët E; Service de Chimie Quantique et Photophysique (CP 160/09), Université libre de Bruxelles, B-1050 Brussels, Belgium., Chen Y; Facebook, Menlo Park, California 94025, USA., Chuev GN; Institute of Theoretical and Experimental Biophysics, Russian Academy of Science, Pushchino, Moscow Region 142290, Russia., Cramer CJ; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA., Daily J; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Deegan MJO; SKAO, Jodrell Bank Observatory, Macclesfield SK11 9DL, United Kingdom., Dunning TH Jr; Department of Chemistry, University of Washington, Seattle, Washington 98195, USA., Dupuis M; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260, USA., Dyall KG; Dirac Solutions, Portland, Oregon 97229, USA., Fann GI; Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Fischer SA; Chemistry Division, U. S. Naval Research Laboratory, Washington, DC 20375, USA., Fonari A; School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, USA., Früchtl H; EaStCHEM and School of Chemistry, University of St. Andrews, St. Andrews KY16 9ST, United Kingdom., Gagliardi L; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA., Garza J; Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Col. Vicentina, Iztapalapa, C.P. 09340 Ciudad de México, Mexico., Gawande N; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Ghosh S; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 5545, USA., Glaesemann K; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Götz AW; San Diego Supercomputer Center, University of California, San Diego, La Jolla, California 92093, USA., Hammond J; Intel Corporation, Santa Clara, California 95054, USA., Helms V; Center for Bioinformatics, Saarland University, D-66041 Saarbrücken, Germany., Hermes ED; Combustion Research Facility, Sandia National Laboratories, Livermore, California 94551, USA., Hirao K; Next-generation Molecular Theory Unit, Advanced Science Institute, RIKEN, Saitama 351-0198, Japan., Hirata S; Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA., Jacquelin M; Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Jensen L; Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, USA., Johnson BG; Acrobatiq, Pittsburgh, Pennsylvania 15206, USA., Jónsson H; Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland and Department of Applied Physics, Aalto University, FI-00076 Aalto, Espoo, Finland., Kendall RA; Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Klemm M; Intel Corporation, Santa Clara, California 95054, USA., Kobayashi R; ANU Supercomputer Facility, Australian National University, Canberra, Australia., Konkov V; Chemistry Program, Florida Institute of Technology, Melbourne, Florida 32901, USA., Krishnamoorthy S; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Krishnan M; Facebook, Menlo Park, California 94025, USA., Lin Z; Department of Physics, University of Science and Technology of China, Hefei, China., Lins RD; Aggeu Magalhaes Institute, Oswaldo Cruz Foundation, Recife, Brazil., Littlefield RJ; Zerene Systems LLC, Richland, Washington 99354, USA., Logsdail AJ; Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff, Wales CF10 3AT, United Kingdom., Lopata K; Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803, USA., Ma W; Institute of Software, Chinese Academy of Sciences, Beijing, China., Marenich AV; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA., Martin Del Campo J; Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México City, Mexico., Mejia-Rodriguez D; Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida 32611, USA., Moore JE; Intel Corporation, Santa Clara, California 95054, USA., Mullin JM; DCI-Solutions, Aberdeen Proving Ground, Maryland 21005, USA., Nakajima T; Computational Molecular Science Research Team, RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan., Nascimento DR; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Nichols JA; Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA., Nichols PJ; Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA., Nieplocha J; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Otero-de-la-Roza A; Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain., Palmer B; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Panyala A; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Pirojsirikul T; Department of Chemistry, Prince of Songkla University, Hat Yai, Songkhla 90112, Thailand., Peng B; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Peverati R; Chemistry Program, Florida Institute of Technology, Melbourne, Florida 32901, USA., Pittner J; J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., 18223 Prague 8, Czech Republic., Pollack L; StudyPoint, Boston, Massachusetts 02114, USA., Richard RM; Ames Laboratory, Ames, Iowa 50011, USA., Sadayappan P; School of Computing, University of Utah, Salt Lake City, Utah 84112, USA., Schatz GC; Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA., Shelton WA; Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803, USA., Silverstein DW; Universal Display Corporation, Ewing, New Jersey 08618, USA., Smith DMA; Intel Corporation, Santa Clara, California 95054, USA., Soares TA; Dept. of Fundamental Chemistry, Universidade Federal de Pernambuco, Recife, Brazil., Song D; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Swart M; ICREA, 08010 Barcelona, Spain and Universitat Girona, Institut de Química Computacional i Catàlisi, Campus Montilivi, 17003 Girona, Spain., Taylor HL; CD-adapco/Siemens, Melville, New York 11747, USA., Thomas GS; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Tipparaju V; Cray Inc., Bloomington, Minnesota 55425, USA., Truhlar DG; Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA., Tsemekhman K; Gympass, New York, New York 10013, USA., Van Voorhis T; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Vázquez-Mayagoitia Á; Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA., Verma P; 1QBit, Vancouver, British Columbia V6E 4B1, Canada., Villa O; NVIDIA, Santa Clara, California 95051, USA., Vishnu A; Pacific Northwest National Laboratory, Richland, Washington 99352, USA., Vogiatzis KD; Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, USA., Wang D; College of Physics and Electronics, Shandong Normal University, Jinan, Shandong 250014, China., Weare JH; Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA., Williamson MJ; Department of Chemistry, Cambridge University, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Windus TL; Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa 50011, USA., Woliński K; Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, 20-031 Lublin, Poland., Wong AT; Qwil, San Francisco, California 94107, USA., Wu Q; Brookhaven National Laboratory, Upton, New York 11973, USA., Yang C; Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Yu Q; AMD, Santa Clara, California 95054, USA., Zacharias M; Department of Physics, Technical University of Munich, 85748 Garching, Germany., Zhang Z; Stanford Research Computing Center, Stanford University, Stanford, California 94305, USA., Zhao Y; State Key Laboratory of Silicate Materials for Architectures, International School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, China., Harrison RJ; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2020 May 14; Vol. 152 (18), pp. 184102.
Autor:
Leontieva SV; Nakhimov Black Sea Higher Naval School, Dybenko Str., 1a, Crimea, 299028, Sevastopol, Ukraine., Kostjukov VV; Sevastopol State University, Universitetskaya Str., 33, Crimea, 299053, Sevastopol, Ukraine. Viktor_Kostukov@mail.ru.
Publikováno v:
Journal of molecular modeling [J Mol Model] 2024 Nov 18; Vol. 30 (12), pp. 402. Date of Electronic Publication: 2024 Nov 18.
Autor:
Álvarez-Torrellas S; Catalysis and Separation Processes Group, Chemical Engineering and Materials Department, Faculty of Chemistry, Complutense University, Avda. Complutense S/N, 28040, Madrid, Spain., Garrido-Zoido JM; IACYS-Green Chemistry and Sustainable Development Unit, Department of Organic and Inorganic Chemistry, Faculty of Sciences, University of Extremadura, 06006, Badajoz, Spain., López-Maldonado EA; Faculty of Chemical Sciences and Engineering, Autonomous University of Baja California, 22424, Tijuana, Baja California, Mexico., Hernández-Abreu AB; Catalysis and Separation Processes Group, Chemical Engineering and Materials Department, Faculty of Chemistry, Complutense University, Avda. Complutense S/N, 28040, Madrid, Spain., Águeda VI; Catalysis and Separation Processes Group, Chemical Engineering and Materials Department, Faculty of Chemistry, Complutense University, Avda. Complutense S/N, 28040, Madrid, Spain., Delgado JA; Catalysis and Separation Processes Group, Chemical Engineering and Materials Department, Faculty of Chemistry, Complutense University, Avda. Complutense S/N, 28040, Madrid, Spain., Gil MV; IACYS-Green Chemistry and Sustainable Development Unit, Department of Organic and Inorganic Chemistry, Faculty of Sciences, University of Extremadura, 06006, Badajoz, Spain., García J; Catalysis and Separation Processes Group, Chemical Engineering and Materials Department, Faculty of Chemistry, Complutense University, Avda. Complutense S/N, 28040, Madrid, Spain. juangcia@quim.ucm.es.
Publikováno v:
Environmental science and pollution research international [Environ Sci Pollut Res Int] 2024 Nov; Vol. 31 (52), pp. 61795-61818. Date of Electronic Publication: 2024 Oct 23.
Autor:
Tolić Čop K; Faculty of Chemical Engineering and Technology, University of Zagreb, Trg Marka Marulića 19, 10000, Zagreb, Croatia., Pranjić M; Faculty of Chemical Engineering and Technology, University of Zagreb, Trg Marka Marulića 19, 10000, Zagreb, Croatia., Vianello R; Laboratory for the Computational Design and Synthesis of Functional Materials, Ruđer Bošković Institute, Bijenička Cesta 54, 10000, Zagreb, Croatia., Stražić Novaković D; GxR&D Analytics Zagreb, Global R&D, Teva Pharmaceuticals, Prilaz Baruna Filipovića 25, 10000, Zagreb, Croatia., Mutavdžić Pavlović D; Faculty of Chemical Engineering and Technology, University of Zagreb, Trg Marka Marulića 19, 10000, Zagreb, Croatia. dmutavdz@fkit.hr.
Publikováno v:
Environmental science and pollution research international [Environ Sci Pollut Res Int] 2024 Oct 30. Date of Electronic Publication: 2024 Oct 30.