المؤلفون: Blum, Volker, Asahi, Ryoji, Autschbach, Jochen, Bannwarth, Christoph, Bihlmayer, Gustav, Blügel, Stefan, Burns, Lori A, Crawford, T Daniel, Dawson, William, de Jong, Wibe Albert, Draxl, Claudia, Filippi, Claudia, Genovese, Luigi, Giannozzi, Paolo, Govind, Niranjan, Hammes-Schiffer, Sharon, Hammond, Jeff R, Hourahine, Benjamin, Jain, Anubhav, Kanai, Yosuke, Kent, Paul RC, Larsen, Ask Hjorth, Lehtola, Susi, Li, Xiaosong, Lindh, Roland, Maeda, Satoshi, Makri, Nancy, Moussa, Jonathan, Nakajima, Takahito, Nash, Jessica A, Oliveira, Micael JT, Patel, Pansy D, Pizzi, Giovanni, Pourtois, Geoffrey, Pritchard, Benjamin P, Rabani, Eran, Reiher, Markus, Reining, Lucia, Ren, Xinguo, Rossi, Mariana, Schlegel, H Bernhard, Seriani, Nicola, Slipchenko, Lyudmila V, Thom, Alexander, Valeev, Edward F, Van Troeye, Benoit, Visscher, Lucas, Vlček, Vojtěch, Werner, Hans-Joachim, Williams-Young, David B, Windus, Theresa L

المصدر: Electronic Structure. 6(4)

مصطلحات موضوعية: Information and Computing Sciences, Software Engineering, electronic structure, software, future directions

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/96k425dv
https://escholarship.org/content/qt96k425dv/qt96k425dv.pdf

المؤلفون: Ramakrishna, Boddu S, Rani, Neha, Xu, Hengfu, Alan-Lee, Cyrus, Schlegel, H Bernhard, Nguyen, Hien M

المصدر: Org Biomol Chem ; ISSN:1477-0539 ; Volume:23 ; Issue:2

Relation: https://doi.org/10.1039/d4ob01593b; https://pubmed.ncbi.nlm.nih.gov/39575458; https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11582804/

الاتاحة: https://doi.org/10.1039/d4ob01593b
https://pubmed.ncbi.nlm.nih.gov/39575458
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11582804/

المؤلفون: Ramakrishna, Boddu S., Rani, Neha, Xu, Hengfu, Alan-Lee, Cyrus, Schlegel, H. Bernhard, Nguyen, Hien M.

المصدر: Organic & Biomolecular Chemistry; 1/14/2025, Vol. 23 Issue 2, p328-342, 15p

المؤلفون: Kulesa, Krista M., Padilha, Diego S., Thapa, Bishnu, Mazumder, Shivnath, Losovyj, Yaroslav, Schlegel, H. Bernhard, Scarpellini, Marciela, Verani, Cláudio N.

المصدر: Journal of Inorganic Biochemistry ; volume 242, page 112162 ; ISSN 0162-0134

الاتاحة: http://dx.doi.org/10.1016/j.jinorgbio.2023.112162
https://api.elsevier.com/content/article/PII:S0162013423000442?httpAccept=text/xml
https://api.elsevier.com/content/article/PII:S0162013423000442?httpAccept=text/plain

المؤلفون: Mlotkowski, Alan J., Schlegel, H. Bernhard, Chow, Christine S.

المساهمون: Division of Chemistry

المصدر: The Journal of Physical Chemistry A ; volume 127, issue 15, page 3526-3534 ; ISSN 1089-5639 1520-5215

الاتاحة: http://dx.doi.org/10.1021/acs.jpca.3c01358
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c01358

المؤلفون: Schlegel, H. Bernhard, Hoerner, Paul, Li, Wen

المصدر: Frontiers in Chemistry ; volume 10 ; ISSN 2296-2646

الاتاحة: http://dx.doi.org/10.3389/fchem.2022.866137
https://www.frontiersin.org/articles/10.3389/fchem.2022.866137/full

المؤلفون: Jones, Evan L., Mlotkowski, Alan J., Hebert, Sebastien P., Schlegel, H. Bernhard, Chow, Christine S.

المساهمون: Division of Chemistry, Wayne State University

المصدر: The Journal of Physical Chemistry A ; volume 126, issue 9, page 1518-1529 ; ISSN 1089-5639 1520-5215

الاتاحة: http://dx.doi.org/10.1021/acs.jpca.1c10905
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c10905

المؤلفون: Durden, Andrew S., Schlegel, H. Bernhard

المصدر: The Journal of Physical Chemistry - Part A; September 2024, Vol. 128 Issue: 35 p7440-7450, 11p

المؤلفون: Iyengar, Srinivasan S., Schlegel, H. Bernhard, Sumner, Isaiah, Li, Junjie

المصدر: Journal of Physical Chemistry A; 7/11/2024, Vol. 128 Issue 27, p5386-5397, 12p

المؤلفون: Bach, Robert D., Schlegel, H. Bernhard

المساهمون: H. Bernhard Schlegel

المصدر: The Journal of Physical Chemistry A ; volume 128, issue 11, page 2072-2091 ; ISSN 1089-5639 1520-5215

الاتاحة: http://dx.doi.org/10.1021/acs.jpca.3c08476
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c08476

المؤلفون: Schlegel, H. Bernhard

المساهمون: Division of Chemistry, Basic Energy Sciences

المصدر: Accounts of Chemical Research ; volume 54, issue 20, page 3749-3759 ; ISSN 0001-4842 1520-4898

الاتاحة: http://dx.doi.org/10.1021/acs.accounts.1c00390
https://pubs.acs.org/doi/pdf/10.1021/acs.accounts.1c00390

المؤلفون: DeMent, Paul M., Liu, Chenlu, Wakpal, Joseph, Schaugaard, Richard N., Schlegel, H. Bernhard, Nguyen, Hien M.

المساهمون: National Institute of General Medical Sciences, National Science Foundation

المصدر: ACS Catalysis ; volume 12, issue 2, page 846-846 ; ISSN 2155-5435 2155-5435

الاتاحة: http://dx.doi.org/10.1021/acscatal.1c05681
https://pubs.acs.org/doi/pdf/10.1021/acscatal.1c05681

المؤلفون: Durden, Andrew S., Caricato, Marco, Schlegel, H. Bernhard

الاتاحة: http://dx.doi.org/10.26434/chemrxiv-2024-n0gt1
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/66a5404b5101a2ffa8422874/original/structures-energies-and-vibrational-frequencies-of-the-x-and-a-states-of-haloacetylene-cations-hccx-x-f-cl-br-i.pdf

المؤلفون: Peters, William K., Couch, David E., Mignolet, Benoit, Shi, Xuetao, Nguyen, Quynh L., Fortenberry, Ryan C., Schlegel, H. Bernhard, Remacle, Françoise, Kapteyn, Henry C., Murnane, Margaret M., Li, Wen

المصدر: Proceedings of the National Academy of Sciences of the United States of America, 2017 Dec . 114(52), E11072-E11081.

URL الوصول: https://www.jstor.org/stable/26488790

المؤلفون: Njus, David, Kelley, Patrick M., Tu, Yi-Jung, Schlegel, H. Bernhard

المساهمون: National Science Foundation

المصدر: Free Radical Biology and Medicine ; volume 159, page 37-43 ; ISSN 0891-5849

الاتاحة: http://dx.doi.org/10.1016/j.freeradbiomed.2020.07.013
https://api.elsevier.com/content/article/PII:S0891584920311497?httpAccept=text/xml
https://api.elsevier.com/content/article/PII:S0891584920311497?httpAccept=text/plain

المؤلفون: Hoerner, Paul, Li, Wen, Schlegel, H. Bernhard

المصدر: Journal of Chemical Physics; 9/21/2021, Vol. 155 Issue 11, p1-8, 8p

مصطلحات موضوعية: SINGULAR value decomposition, SPIN-orbit interactions, ELECTRIC fields

المؤلفون: Li, Wen, Schlegel, H. Bernhard

المصدر: The Journal of Physical Chemistry Letters ; volume 10, issue 10, page 2393-2393 ; ISSN 1948-7185 1948-7185

الاتاحة: http://dx.doi.org/10.1021/acs.jpclett.9b01031
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.9b01031

المؤلفون: Hoerner, Paul, Lee, Mi Kyung, Schlegel, H. Bernhard

المساهمون: National Science Foundation

المصدر: The Journal of Chemical Physics ; volume 151, issue 5 ; ISSN 0021-9606 1089-7690

الاتاحة: https://doi.org/10.1063/1.5108846
http://aip.scitation.org/doi/am-pdf/10.1063/1.5108846
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.5108846/9666037/054102_1_online.pdf

المؤلفون: Schlegel, H. Bernhard

المساهمون: Division of Chemistry, Basic Energy Sciences

المصدر: The Journal of Physical Chemistry A ; volume 127, issue 29, page 6040-6050 ; ISSN 1089-5639 1520-5215

الاتاحة: http://dx.doi.org/10.1021/acs.jpca.3c02667
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c02667

المؤلفون: Arachchi, Madhawee K., Schaugaard, Richard N., Schlegel, H. Bernhard, Nguyen, Hien M.

المساهمون: Division of Chemistry, NIH Office of the Director, Wayne State University, National Institute of General Medical Sciences, Carl Johnson Endowed Chair

المصدر: Journal of the American Chemical Society ; volume 145, issue 36, page 19642-19654 ; ISSN 0002-7863 1520-5126

الاتاحة: http://dx.doi.org/10.1021/jacs.3c04211
https://pubs.acs.org/doi/pdf/10.1021/jacs.3c04211