المؤلفون: Dimitri Kosenkov, K. Birgitta Whaley, Dennis Barton, Abdulrahman Aldossary, Sam F. Manzer, Wojciech Skomorowski, Matthew Goldey, Ksenia B. Bravaya, Leif D. Jacobson, Gergely Kis, Anna I. Krylov, Aaditya Manjanath, Norm M. Tubman, Bang C. Huynh, Shane R. Yost, Barry D. Dunietz, Hainam Do, Sina Yeganeh, Shervin Fatehi, Stephen E. Mason, Warren J. Hehre, Sahil Gulania, Martin Head-Gordon, Alexander C. Paul, Jeffrey B. Neaton, István Ladjánszki, Matthias Schneider, Prashant Uday Manohar, Maximilian Scheurer, Simon A. Maurer, Adrian L. Dempwolff, Dmitry Zuev, Zachary C. Holden, Jan Wenzel, Eric J. Sundstrom, Phil Klunzinger, Jia Deng, Daniel S. Levine, Kristina D. Closser, David W. Small, Hanjie Jiang, Bernard R. Brooks, Alexandre Tkatchenko, Vale Cofer-Shabica, Xing Zhang, Nickolai Sergueev, Jonathan Thirman, Ádám Jász, Ethan Alguire, Keith V. Lawler, Chao-Ping Hsu, Saswata Dasgupta, Narbe Mardirossian, David Casanova, Pierpaolo Morgante, Andrew Behn, Vishikh Athavale, WanZhen Liang, Matthias Loipersberger, Arie Landau, Andreas Dreuw, Qingguo Feng, James R. Gayvert, Tomasz Adam Wesolowski, Thomas Kus, Alexander Zech, Daniel Lefrancois, Kirill Khistyaev, Oleg A. Vydrov, Marc P. Coons, Bushra Alam, Fenglai Liu, Alan D. Chien, Yu Zhang, Andreas W. Hauser, Stefanie A. Mewes, You Sheng Lin, Zheng Pei, Evgeny Epifanovsky, Run R. Li, Michael F. Herbst, Joseph Gomes, Thomas R. Furlani, Tim Stauch, Abel Carreras, Joonho Lee, Erum Mansoor, John M. Herbert, Yu-Chuan Su, Maxim V. Ivanov, Maximilian F. S. J. Menger, György Cserey, Ryan P. Steele, Yousung Jung, Anastasia O. Gunina, Vitaly A. Rassolov, Daniel S. Lambrecht, Zhen Tao, Fabijan Pavošević, Yves A. Bernard, Michael Diedenhofen, Igor Ying Zhang, Paul R. Horn, Hung Hsuan Lin, Roberto Peverati, William A. Goddard, Yihan Shao, Shirin Faraji, Pavel Pokhilko, Tarek Scheele, Andrew T.B. Gilbert, Triet Friedhoff, Dirk R. Rehn, Kaushik D. Nanda, Susi Lehtola, Jeng-Da Chai, Hugh G. A. Burton, Alexander A. Kunitsa, Qinghui Ge, Ádám Rák, Elliot Rossomme, Hyunjun Ji, Jing Kong, Kuan-Yu Liu, Adrian F. Morrison, Yi-Pei Li, Troy Van Voorhis, Nicholas J. Mayhall, Simon C. McKenzie, Sven Kähler, H. Lee Woodcock, Stefan Prager, Xintian Feng, Manuel Hodecker, Thomas-C. Jagau, Takashi Tsuchimochi, Peter Gill, Adrian W. Lange, Ryan M. Richard, Robert A. DiStasio, Kevin Carter-Fenk, Ying Zhu, Tim Kowalczyk, Joong Hoon Koh, Ilya Kaliman, Peter F. McLaughlin, John Parkhill, Gábor János Tornai, Caroline M. Krauter, Zhengting Gan, Eloy Ramos-Cordoba, Marcus Liebenthal, Donald G. Truhlar, Jiashu Liang, Joseph E. Subotnik, Arne Luenser, Nicole Bellonzi, Sonia Coriani, Andreas Klamt, Aleksandr V. Marenich, Shaama Mallikarjun Sharada, Zsuzsanna Koczor-Benda, Yuezhi Mao, Shannon E. Houck, Marta L. Vidal, Emil Proynov, C. William McCurdy, J. Wayne Mullinax, Mario Hernández Vera, Khadiza Begam, Alán Aspuru-Guzik, Jon Witte, Laura Koulias, Felix Plasser, Christopher J. Stein, Alec F. White, Jan-Michael Mewes, Romit Chakraborty, Ka Un Lao, Suranjan K. Paul, Teresa Head-Gordon, Karl Y Kue, Po Tung Fang, Zhi-Qiang You, Cristina E. González-Espinoza, Jie Liu, Diptarka Hait, Alan E. Rask, Phillip H.P. Harbach, Nicholas A. Besley, Kun Yao, Benjamin J. Albrecht, Benjamin Kaduk, Jae-Hoon Kim, Gergely Gidofalvi, A. Eugene DePrince, Thomas Markovich, Eric J. Berquist, Marc de Wergifosse, Alexis T. Bell, Christopher J. Cramer, Adam Rettig, Garrette Paran, Shan Ping Mao, Katherine J. Oosterbaan, Paul M. Zimmerman, Christian Ochsenfeld, J. Andersen, Magnus W. D. Hanson-Heine, Jörg Kussmann, Lyudmila V. Slipchenko, Alex J. W. Thom, Sebastian Ehlert, Atsushi Yamada, Srimukh Prasad Veccham, Kerwin Hui, Fazle Rob, Xunkun Huang, Bhaskar Rana, Sharon Hammes-Schiffer

المساهمون: Department of Chemistry, Theoretical Chemistry

المصدر: The journal of chemical physics 155(8), 084801 (2021). doi:10.1063/5.0055522
Epifanovsky, E, Gilbert, A T B, Feng, X, Lee, J, Mao, Y, Mardirossian, N, Pokhilko, P, White, A F, Coons, M P, Dempwolff, A L, Gan, Z, Hait, D, Horn, P R, Jacobson, L D, Kaliman, I, Kussmann, J, Lange, A W, Lao, K U, Levine, D S, Liu, J, McKenzie, S C, Morrison, A F, Nanda, K D, Plasser, F, Rehn, D R, Vidal, M L, You, Z-Q, Zhu, Y, Alam, B, Albrecht, B J, Aldossary, A, Alguire, E, Andersen, J H, Athavale, V, Barton, D, Begam, K, Behn, A, Bellonzi, N, Bernard, Y A, Berquist, E J, Burton, H G A, Carreras, A, Carter-Fenk, K, Chakraborty, R, Chien, A D, Closser, K D, Cofer-Shabica, V, Dasgupta, S, de Wergifosse, M, Deng, J, Diedenhofen, M, Do, H, Ehlert, S, Fang, P-T, Fatehi, S, Feng, Q, Friedhoff, T, Gayvert, J, Ge, Q, Gidofalvi, G, Goldey, M, Gomes, J, González-Espinoza, C E, Gulania, S, Gunina, A O, Hanson-Heine, M W D, Harbach, P H P, Hauser, A, Herbst, M F, Hernández Vera, M, Hodecker, M, Holden, Z C, Houck, S, Huang, X, Hui, K, Huynh, B C, Ivanov, M, Jász, Á, Ji, H, Jiang, H, Kaduk, B, Kähler, S, Khistyaev, K, Kim, J, Kis, G, Klunzinger, P, Koczor-Benda, Z, Koh, J H, Kosenkov, D, Koulias, L, Kowalczyk, T, Krauter, C M, Kue, K, Kunitsa, A, Kus, T, Ladjánszki, I, Landau, A, Lawler, K V, Lefrancois, D, Lehtola, S, Li, R R, Li, Y-P, Liang, J, Liebenthal, M, Lin, H-H, Lin, Y-S, Liu, F, Liu, K-Y, Loipersberger, M, Luenser, A, Manjanath, A, Manohar, P, Mansoor, E, Manzer, S F, Mao, S-P, Marenich, A V, Markovich, T, Mason, S, Maurer, S A, McLaughlin, P F, Menger, M F S J, Mewes, J-M, Mewes, S A, Morgante, P, Mullinax, J W, Oosterbaan, K J, Paran, G, Paul, A C, Paul, S K, Pavošević, F, Pei, Z, Prager, S, Proynov, E I, Rák, Á, Ramos-Cordoba, E, Rana, B, Rask, A E, Rettig, A, Richard, R M, Rob, F, Rossomme, E, Scheele, T, Scheurer, M, Schneider, M, Sergueev, N, Sharada, S M, Skomorowski, W, Small, D W, Stein, C J, Su, Y-C, Sundstrom, E J, Tao, Z, Thirman, J, Tornai, G J, Tsuchimochi, T, Tubman, N M, Veccham, S P, Vydrov, O, Wenzel, J, Witte, J, Yamada, A, Yao, K, Yeganeh, S, Yost, S R, Zech, A, Zhang, I Y, Zhang, X, Zhang, Y, Zuev, D, Aspuru-Guzik, A, Bell, A T, Besley, N A, Bravaya, K B, Brooks, B R, Casanova, D, Chai, J-D, Coriani, S, Cramer, C J, Cserey, G, DePrince, A E, DiStasio, R A, Dreuw, A, Dunietz, B D, Furlani, T R, Goddard, W A, Hammes-Schiffer, S, Head-Gordon, T, Hehre, W J, Hsu, C-P, Jagau, T-C, Jung, Y, Klamt, A, Kong, J, Lambrecht, D S, Liang, W, Mayhall, N J, McCurdy, C W, Neaton, J B, Ochsenfeld, C, Parkhill, J A, Peverati, R, Rassolov, V A, Shao, Y, Slipchenko, L V, Stauch, T, Steele, R P, Subotnik, J E, Thom, A J W, Tkatchenko, A, Truhlar, D G, Van Voorhis, T, Wesolowski, T A, Whaley, K B, Woodcock, H L, Zimmerman, P M, Faraji, S, Gill, P M W, Head-Gordon, M, Herbert, J M & Krylov, A I 2021, ' Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package ', Journal of Chemical Physics, vol. 155, no. 8, 084801 . https://doi.org/10.1063/5.0055522
The Journal of Chemical Physics, 155(8):084801. AMER INST PHYSICS

مصطلحات موضوعية: 116 Chemical sciences, GENERALIZED-GRADIENT-APPROXIMATION, RAY-ABSORPTION SPECTRA, FRAGMENT POTENTIAL METHOD, General Physics and Astronomy, Physics, Atomic, Molecular & Chemical, 010402 general chemistry, Decomposition analysis, 01 natural sciences, Quantum chemistry, Software, TRANSFER EXCITED-STATES, DENSITY-FUNCTIONAL-THEORY, DIAGRAMMATIC CONSTRUCTION SCHEME, 0103 physical sciences, ddc:530, Physical and Theoretical Chemistry, Graphics, ENERGY DECOMPOSITION ANALYSIS, Physics, Science & Technology, 010304 chemical physics, Chemistry, Physical, business.industry, Suite, GAUSSIAN-BASIS SETS, Physik (inkl. Astronomie), Modular design, 3. Good health, 0104 chemical sciences, MOLECULAR-ORBITAL METHODS, Chemistry, Diagrammatic reasoning, Physical Sciences, Perturbation theory (quantum mechanics), business, Software engineering, SELF-CONSISTENT-FIELD

وصف الملف: application/pdf; Print; PDF

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa0ad43ff193598da39e25381340f02f
https://pubmed.ncbi.nlm.nih.gov/34470363

المؤلفون: Quang Le, Dana A. Lichtenstein, Kristina D. Closser, Jeremy W. Pisor, Hubert Muchalski, Christopher C. Dillon

المصدر: Organic & Biomolecular Chemistry. 18:8186-8191

مصطلحات موضوعية: chemistry.chemical_compound, Nucleophile, Chemistry, Homogeneous, Intramolecular force, Organic Chemistry, Cationic polymerization, Regioselectivity, Phenols, Physical and Theoretical Chemistry, Biochemistry, Combinatorial chemistry, Catalysis

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::3e6af6d627cb92df1f9bb353cf8dea6e
https://doi.org/10.1039/d0ob01538e

المؤلفون: Stephen R. Leone, Kristina D. Closser, Aditi Bhattacherjee, Andrew R. Attar, Chaitanya Das Pemmaraju, David Prendergast, Kirsten Schnorr

المصدر: Science. 356:54-59

مصطلحات موضوعية: Pericyclic reaction, Multidisciplinary, Valence (chemistry), Chemistry, 02 engineering and technology, Electronic structure, 010402 general chemistry, 021001 nanoscience & nanotechnology, Photochemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, Photoexcitation, Femtosecond, Density functional theory, 0210 nano-technology, Ground state, Spectroscopy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1d8d81455ef0610424427c85f0b556de
https://doi.org/10.1126/science.aaj2198

المؤلفون: Bo Xu, Oleg Kostko, Paul D. Ashby, Kristina D. Closser, Yi Liu, David Prendergast, Gregory M. Wallraff, William D. Hinsberg, Patrick P. Naulleau, Deirdre L. Olynick, D. Frank Ogletree, Daniel Slaughter, Musahid Ahmed

المصدر: The Journal of chemical physics, vol 149, iss 15
Kostko, O; Xu, B; Ahmed, M; Slaughter, DS; Ogletree, DF; Closser, KD; et al.(2018). Fundamental understanding of chemical processes in extreme ultraviolet resist materials. The Journal of chemical physics, 149(15), 154305. doi: 10.1063/1.5046521. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/50h4g627

مصطلحات موضوعية: Chemical Physics, Auger effect, Extreme ultraviolet lithography, Absorption cross section, General Physics and Astronomy, 02 engineering and technology, Electron, Photoionization, 021001 nanoscience & nanotechnology, 01 natural sciences, Molecular physics, symbols.namesake, Engineering, Resist, Extreme ultraviolet, Ionization, 0103 physical sciences, Physical Sciences, Chemical Sciences, symbols, Physical and Theoretical Chemistry, 010306 general physics, 0210 nano-technology

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0fdd58fc45c42e90990ab6ff04573ab5
https://escholarship.org/uc/item/50h4g627

المؤلفون: Kristina D. Closser, Yihan Shao, Martin Head-Gordon, Qinghui Ge, Yuezhi Mao

المصدر: Journal of Chemical Theory and Computation. 11:5791-5803

مصطلحات موضوعية: Physics, chemistry.chemical_element, Localized molecular orbitals, Configuration interaction, Computer Science Applications, Superposition principle, chemistry, Excited state, Cluster (physics), Physical and Theoretical Chemistry, Atomic physics, Wave function, Scaling, Helium

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e69670020712bb39469234e5143ffb71
https://doi.org/10.1021/acs.jctc.5b00703

المؤلفون: Martin Head-Gordon, Kristina D. Closser

المصدر: The Journal of Physical Chemistry A. 114:8023-8032

مصطلحات موضوعية: Delocalized electron, Ab initio quantum chemistry methods, Chemistry, Excited state, Cluster (physics), chemistry.chemical_element, Physical and Theoretical Chemistry, Configuration interaction, Atomic physics, Helium, Mixing (physics), Excitation

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a1207e4165fb5831c6bf47d6328e2a8f
https://doi.org/10.1021/jp103532q

المؤلفون: Kevin M. Shea, Miriam M. Quintal, Kristina D. Closser

المصدر: Organic Letters. 6:4949-4952

مصطلحات موضوعية: chemistry.chemical_classification, chemistry, Tandem, Intramolecular force, Organic Chemistry, chemistry.chemical_element, Organic chemistry, General Medicine, Physical and Theoretical Chemistry, Combinatorial chemistry, Biochemistry, Oxygen, Tricyclic

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ab6b47e9c947d1b7293c9b31c158e77
https://doi.org/10.1021/ol0479141

المؤلفون: Kristina D. Closser, Trilisa M. Perrine, Tamar Stein, Vitaly A. Rassolov, Roberto Peverati, Alexander Prociuk, William A. Goddard, Barry D. Dunietz, Henry F. Schaefer, Ilya Kaliman, Sina Yeganeh, Martin Head-Gordon, Ben Albrecht, Mark A. Watson, Donald G. Truhlar, Joseph E. Subotnik, Dmytro Kosenkov, Andreas Klamt, Andrew Behn, Caroline M. Krauter, Zhengting Gan, Jia Deng, Bernard R. Brooks, Darragh P. O’Neill, Yan Zhao, David Casanova, Arieh Warshel, Christopher J. Cramer, John M. Herbert, Richard G. Edgar, Yu-Chuan Su, Simon A. Maurer, Andrew T. B. Gilbert, Joseph Gomes, C. David Sherrill, Eric Neuscamman, Michael Wormit, Ethan Alguire, Ryan P. Steele, Yousung Jung, David W. Small, Keith V. Lawler, Eric J. Sundstrom, Tao Wang, Edward G. Hohenstein, Jae-Hoon Kim, Phil Klunzinger, Andreas Dreuw, Paul R. Horn, Alexander J. Sodt, Dirk R. Rehn, Tomasz Kuś, Shaama Mallikarjun Sharada, Ryan M. Richard, Xing Zhang, Roberto Olivares-Amaya, Jan Wenzel, Chao-Ping Hsu, David Stück, Joerg Kussmann, Brian J. Austin, Andreas W. Hauser, Narbe Mardirossian, Leslie Vogt, Debashree Ghosh, Emil Proynov, John Parkhill, Ksenia B. Bravaya, Magnus W. D. Hanson-Heine, Alán Aspuru-Guzik, Young Min Rhee, Zhi-Qiang You, WanZhen Liang, Arie Landau, An Ghysels, Rollin A. King, Jie Liu, Hainam Do, Deborah L. Crittenden, Kirill Khistyaev, Peter Gill, Thomas R. Furlani, Daniel S. Lambrecht, Oleg A. Vydrov, Sandeep Sharma, Lyudmila V. Slipchenko, Shervin Fatehi, Kai Brandhorst, Fenglai Liu, Christopher F. Williams, Yves A. Bernard, Jihan Kim, Laszlo Fusti-Molnar, Shane R. Yost, Xintian Feng, Evgeny Epifanovsky, Troy Van Voorhis, Philipp H. P. Harbach, Alec F. White, Shawn T. Brown, Alex J. W. Thom, Xin Xu, Eric J. Berquist, Rohini C. Lochan, Alexis T. Bell, Thomas-C. Jagau, Adèle D. Laurent, Ester Livshits, Jun Yang, Michael W. Schmidt, H. Lee Woodcock, Steven R. Gwaltney, Roi Baer, Garnet Kin-Lic Chan, Dmitry Zuev, Zachary C. Holden, Vitalii Vanovschi, Takashi Tsuchimochi, Nicholas J. Russ, Aleksandr V. Marenich, Adrian W. Lange, Yihan Shao, C. Melania Oana, Anthony D. Dutoi, Robert A. DiStasio, Leif D. Jacobson, Jing Kong, Yunqing Chen, Michael Diedenhofen, Anna Golubeva-Zadorozhnaya, Mary A. Rohrdanz, Warren J. Hehre, Arne Luenser, Prashant Uday Manohar, Ka Un Lao, Nicholas J. Mayhall, Rustam Z. Khaliullin, Edina Rosta, Samuel F. Manzer, Tim Kowalczyk, Sergey V. Levchenko, Nicholas A. Besley, Benjamin Kaduk, Shan-Ping Mao, Matthew Goldey, Daniel M. Chipman, Anna I. Krylov, Mark S. Gordon, Igor Ying Zhang, Jeng-Da Chai, Siu Hung Chien, Hyunjun Ji, Gregory J. O. Beran, Ching Yeh Lin, Paul M. Zimmerman, Christian Ochsenfeld, Chun-Min Chang

المساهمون: Institut für Physikalische Chemie, Universität Mainz, Department of Chemistry [Berkeley], University of California [Berkeley], University of California-University of California, China Earthquake Networks Center, China Earthquake Administration (CEA), University of Minnesota System, Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota [Twin Cities] (UMN), University of Minnesota System-University of Minnesota System, COSMOlogic GmbH & Co KG, Institute of Physical and Theoretical Chemistry, Universität Regensburg (UR), Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center, Franche-Comté Électronique Mécanique, Thermique et Optique - Sciences et Technologies (UMR 6174) (FEMTO-ST), Université de Technologie de Belfort-Montbeliard (UTBM)-Ecole Nationale Supérieure de Mécanique et des Microtechniques (ENSMM)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC)-Centre National de la Recherche Scientifique (CNRS), University of Frankfurt, Department of Mathematics [Shanghai], Shanghai Jiao Tong University [Shanghai], Chemistry, Ludwig-Maximilians-Universität München (LMU), Eberhard Karls Universität Tübingen = Eberhard Karls University of Tuebingen, Chaire Sciences des Systèmes et Défis Energétiques EDF/ECP/Supélec (SSEC), Ecole Centrale Paris-Ecole Supérieure d'Electricité - SUPELEC (FRANCE)-CentraleSupélec-EDF R&D (EDF R&D), EDF (EDF)-EDF (EDF), Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), University of California [Berkeley] (UC Berkeley), University of California (UC)-University of California (UC), Université de Technologie de Belfort-Montbeliard (UTBM)-Ecole Nationale Supérieure de Mécanique et des Microtechniques (ENSMM)-Centre National de la Recherche Scientifique (CNRS)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC), Université de Nantes (UN)-Université de Nantes (UN)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

المصدر: Molecular Physics
Molecular Physics, Taylor & Francis, 2015, 113 (2), pp.184-215. ⟨10.1080/00268976.2014.952696⟩
Molecular Physics, 2015, 113 (2), pp.184-215. ⟨10.1080/00268976.2014.952696⟩

مصطلحات موضوعية: Physics, electronic structure theory, Orbital-free density functional theory, software, Implicit solvation, Intermolecular force, computational modelling, Biophysics, electron correlation, Condensed Matter Physics, Quantum chemistry, quantum chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Coupled cluster, Atomic orbital, Quantum mechanics, Excited state, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Q-Chem, Molecular Biology, density functional theory

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f75cd1e172dcdd5c91da214bd4a8cb7
https://hal.archives-ouvertes.fr/hal-01389004

المؤلفون: Kristina D. Closser, D. Frank Ogletree, David Prendergast, Patrick P. Naulleau

المصدر: Closser, KD; Ogletree, DF; Naulleau, P; & Prendergast, D. (2017). The importance of inner-shell electronic structure for enhancing the EUV absorption of photoresist materials. Journal of Chemical Physics, 146(16). doi: 10.1063/1.4981815. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/7rm8k4cx

مصطلحات موضوعية: Valence (chemistry), 010304 chemical physics, Oscillator strength, Chemistry, Extreme ultraviolet lithography, General Physics and Astronomy, 02 engineering and technology, Electronic structure, Electron, Photoresist, 021001 nanoscience & nanotechnology, 01 natural sciences, Extreme ultraviolet, 0103 physical sciences, Density functional theory, Physical and Theoretical Chemistry, Atomic physics, 0210 nano-technology

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::644604d9b708d09063a7fc4ec40b9bc3
https://doi.org/10.1063/1.4981815

المؤلفون: Alec F. White, Martin Head-Gordon, Yuezhi Mao, Qinghui Ge, Evgeny Epifanovsky, Kristina D. Closser

المصدر: The Journal of Chemical Physics. 146:044111

مصطلحات موضوعية: 010304 chemical physics, Absorption spectroscopy, Chemistry, General Physics and Astronomy, chemistry.chemical_element, Electronic structure, Localized molecular orbitals, Configuration interaction, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, symbols.namesake, Excited state, 0103 physical sciences, Path integral molecular dynamics, Rydberg formula, symbols, Physical and Theoretical Chemistry, Atomic physics, Helium

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2891c238d2fa2d414336da7d9680b806
https://doi.org/10.1063/1.4973611

المؤلفون: Oliver Gessner, Florian Lackner, David Prendergast, Kristina D. Closser, Daniel M. Neumark, Adam S. Chatterley, Stephen R. Leone, Chaitanya Das Pemmaraju

المصدر: The Journal of Chemical Physics. 145:234313

مصطلحات موضوعية: education.field_of_study, Absorption spectroscopy, Chemistry, Population, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, Absorption edge, Excited state, 0103 physical sciences, Ultrafast laser spectroscopy, Atom, Femtosecond, Physical and Theoretical Chemistry, Atomic physics, 010306 general physics, education, Spectroscopy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0095dbf71641a533a302813a318494db
https://doi.org/10.1063/1.4972258

المؤلفون: Miriam M. Quintal, Kristina D. Closser, Kevin M. Shea

المصدر: The Journal of organic chemistry. 74(10)

مصطلحات موضوعية: Cyclic compound, Intramolecular reaction, Chemistry, Stereochemistry, Nitrogen, Pauson–Khand reaction, Organic Chemistry, Nicholas reaction, Stereoisomerism, Medicinal chemistry, Chemical synthesis, Substrate Specificity, Oxygen, Nucleophile, Cascade reaction, Intramolecular force, Dimerization, Heterocyclic Compounds, 3-Ring

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1bf35de171bba37149abdf622bce45b9
https://pubmed.ncbi.nlm.nih.gov/19361191

المؤلفون: Kristina D. Closser, Kristen M Vogelhuber, Shizuka Hsieh

المصدر: The journal of physical chemistry. A. 112(6)

مصطلحات موضوعية: Chemistry, Overtone, Excited state, Photodissociation, Physical and Theoretical Chemistry, Photochemistry, Bond-dissociation energy, Conformational isomerism, Spectral line, Dissociation (chemistry), Excitation

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f4e123db2917f7f791a0bc8ceb43489
https://pubmed.ncbi.nlm.nih.gov/18211039

المؤلفون: Kristina D. Closser, Miriam M. Quintal, Kevin M. Shea

المصدر: The Journal of organic chemistry. 70(22)

مصطلحات موضوعية: chemistry.chemical_classification, Cyclic compound, Molecular Structure, Carboxylic acid, Organic Chemistry, Diol, Carboxylic Acids, Nicholas reaction, Stereoisomerism, Chemical synthesis, chemistry.chemical_compound, Lactones, chemistry, Nucleophile, Cyclization, Yield (chemistry), Organic chemistry, Sesquiterpenes, Hydrogen

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::370f29a991ee572c9e78b30a02fd9ac9
https://pubmed.ncbi.nlm.nih.gov/16238362

المؤلفون: Martin Head-Gordon, Oliver Gessner, Kristina D. Closser

المصدر: The Journal of Chemical Physics. 140:134306

مصطلحات موضوعية: General Physics and Astronomy, chemistry.chemical_element, Configuration interaction, Kinetic energy, Molecular physics, Fragmentation (mass spectrometry), chemistry, Ab initio quantum chemistry methods, Excited state, Atom, Physics::Atomic and Molecular Clusters, Physical and Theoretical Chemistry, Atomic physics, Ground state, Helium

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fd9a222cf3679a1fdd9a9134ef21ee0
https://doi.org/10.1063/1.4869193

المؤلفون: Kristina D. Closser, Morgan J. Hawker, Hubert Muchalski

مصطلحات موضوعية: Biochemistry, Medicine, Genetics, Science Policy, Plant Biology, Space Science, Biological Sciences not elsewhere classified, Physical Sciences not elsewhere classified, retake system keeps, final grades found, ab initio approach, using specifications grading, specifications grading system, specifications grading scheme, updated course permitted, physical chemistry curriculum, revised course structure, physical chemistry, quantized grading, modular structure, course offerings, workload manageable, topics across, spectroscopy ), significant difference, set number, semester progressed, quantum mechanics, many embraced, lessons learned

Relation: https://figshare.com/articles/journal_contribution/Quantized_Grading_An_ab_Initio_Approach_to_Using_Specifications_Grading_in_Physical_Chemistry/25116348

الاتاحة: https://doi.org/10.1021/acs.jchemed.3c00872.s001
https://figshare.com/articles/journal_contribution/Quantized_Grading_An_ab_Initio_Approach_to_Using_Specifications_Grading_in_Physical_Chemistry/25116348

المؤلفون: Kristina D. Closser¹, Kristen M. Vogelhuber¹, Shizuka Hsieh¹

المصدر: Journal of Physical Chemistry A. Feb2008, Vol. 112 Issue 6, p1238-1244. 7p.

مصطلحات موضوعية: *DISSOCIATION (Chemistry), *PEROXIDES, *SCISSION (Chemistry), *SPECTRUM analysis