نتائج البحث - "Hauser, Andreas W"

Relation: #PLACEHOLDER_PARENT_METADATA_VALUE#; info:eu-repo/grantAgreement/MICINN//TED2021-131899BI00; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107115GB-C21/ES/MOLECULAS COMO PRECURSORES DE LOS GRANOS DE POLVO EN ESTRELLAS EVOLUCIONADAS. DESDE LAS ENVOLTURAS CIRCUNESTELARES AL MEDIO INTERESTELAR/; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-117605GB-I00/ES/SISTEMAS MOLECULARES CONFINADOS: LA NUEVA GENERACION DE MATERIALES/; info:eu-repo/grantAgreement/EC/HE/101073474; Chemistry (Weinheim an der Bergstrasse, Germany); Postprint; https://doi.org/10.1002/chem.202301517; Sí; Chemistry – A European Journal e202301517 (2023); http://hdl.handle.net/10261/311689

الاتاحة: http://hdl.handle.net/10261/311689
https://doi.org/10.1002/chem.202301517

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8

Academic Journal

Mixed-metal nanoparticles: phase transitions and diffusion in Au–VO clusters

المؤلفون: Ernst, Wolfgang E., Lasserus, Maximilian, Knez, Daniel, Hofer, Ferdinand, Hauser, Andreas W.

المساهمون: Horizon 2020 Framework Programme, Austrian Science Fund

المصدر: Faraday Discussions ; volume 242, page 160-173 ; ISSN 1359-6640 1364-5498

الاتاحة: http://dx.doi.org/10.1039/d2fd00089j
http://pubs.rsc.org/en/content/articlepdf/2023/FD/D2FD00089J

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9

Academic Journal

Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials.

المؤلفون: Krondorfer, Johannes K., Binder, Christian W., Hauser, Andreas W.

المصدر: Journal of Chemical Physics; 7/7/2023, Vol. 159 Issue 1, p1-12, 12p

مصطلحات موضوعية: POTENTIAL energy surfaces, KRIGING, POROUS materials, ACTIVE learning, SURFACES (Technology), SURFACE diffusion

10

Academic Journal

A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction

المؤلفون: Hauser, Andreas W, Horn, Paul R, Head-Gordon, Martin, Bell, Alexis T

المصدر: Physical Chemistry Chemical Physics. 18(16)

مصطلحات موضوعية: Inorganic Chemistry, Engineering, Chemical Sciences, Physical Sciences, Chemical Physics, Chemical sciences, Physical sciences

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/3rp8s383
https://escholarship.org/content/qt3rp8s383/qt3rp8s383.pdf

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11

Academic Journal

Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner–Teller-like Effect for Endofullerenes

المؤلفون: Hauser, Andreas W., Pototschnig, Johann V.

المساهمون: Austrian Science Fund, NAWI Graz

المصدر: The Journal of Physical Chemistry A ; volume 126, issue 10, page 1674-1680 ; ISSN 1089-5639 1520-5215

الاتاحة: http://dx.doi.org/10.1021/acs.jpca.1c10970
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c10970

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12

Academic Journal

Ethane and propane dehydrogenation over PtIr/Mg(Al)O

المؤلفون: Wu, Jason, Sharada, Shaama Mallikarjun, Ho, Chris, Hauser, Andreas W, Head-Gordon, Martin, Bell, Alexis T

مصطلحات موضوعية: Engineering, Chemical Sciences, Physical Chemistry, Platinum, ridium, Tin, Bimetallic alloy, Ethane dehydrogenation, Propane dehydrogenation, Catalyst deactivation, Physical Chemistry (incl. Structural), Chemical Engineering, Inorganic chemistry, Chemical engineering

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/5wz342rq
https://escholarship.org/content/qt5wz342rq/qt5wz342rq.pdf

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13

Report

Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. II. Femtosecond spectroscopy and spectra assignments

المؤلفون: Giese, Christian, Stienkemeier, Frank, Mudrich, Marcel, Hauser, Andreas W., Ernst, Wolfgang E.

مصطلحات موضوعية: Physics - Atomic and Molecular Clusters

URL الوصول: http://arxiv.org/abs/1104.3734

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14

Academic Journal

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

المؤلفون: Shao, Yihan, Gan, Zhengting, Epifanovsky, Evgeny, Gilbert, Andrew TB, Wormit, Michael, Kussmann, Joerg, Lange, Adrian W, Behn, Andrew, Deng, Jia, Feng, Xintian, Ghosh, Debashree, Goldey, Matthew, Horn, Paul R, Jacobson, Leif D, Kaliman, Ilya, Khaliullin, Rustam Z, Kuś, Tomasz, Landau, Arie, Liu, Jie, Proynov, Emil I, Rhee, Young Min, Richard, Ryan M, Rohrdanz, Mary A, Steele, Ryan P, Sundstrom, Eric J, Woodcock, H Lee, Zimmerman, Paul M, Zuev, Dmitry, Albrecht, Ben, Alguire, Ethan, Austin, Brian, Beran, Gregory JO, Bernard, Yves A, Berquist, Eric, Brandhorst, Kai, Bravaya, Ksenia B, Brown, Shawn T, Casanova, David, Chang, Chun-Min, Chen, Yunqing, Chien, Siu Hung, Closser, Kristina D, Crittenden, Deborah L, Diedenhofen, Michael, DiStasio, Robert A, Do, Hainam, Dutoi, Anthony D, Edgar, Richard G, Fatehi, Shervin, Fusti-Molnar, Laszlo, Ghysels, An, Golubeva-Zadorozhnaya, Anna, Gomes, Joseph, Hanson-Heine, Magnus WD, Harbach, Philipp HP, Hauser, Andreas W, Hohenstein, Edward G, Holden, Zachary C, Jagau, Thomas-C, Ji, Hyunjun, Kaduk, Benjamin, Khistyaev, Kirill, Kim, Jaehoon, Kim, Jihan, King, Rollin A, Klunzinger, Phil, Kosenkov, Dmytro, Kowalczyk, Tim, Krauter, Caroline M, Lao, Ka Un, Laurent, Adèle D, Lawler, Keith V, Levchenko, Sergey V, Lin, Ching Yeh, Liu, Fenglai, Livshits, Ester, Lochan, Rohini C, Luenser, Arne, Manohar, Prashant, Manzer, Samuel F, Mao, Shan-Ping, Mardirossian, Narbe, Marenich, Aleksandr V, Maurer, Simon A, Mayhall, Nicholas J, Neuscamman, Eric, Oana, C Melania, Olivares-Amaya, Roberto, O’Neill, Darragh P, Parkhill, John A, Perrine, Trilisa M, Peverati, Roberto, Prociuk, Alexander, Rehn, Dirk R, Rosta, Edina, Russ, Nicholas J, Sharada, Shaama M, Sharma, Sandeep, Small, David W, Sodt, Alexander

المصدر: Molecular Physics. 113(2)

مصطلحات موضوعية: Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, quantum chemistry, electron correlation, electronic structure theory, Q-Chem, computational modelling, software, density functional theory, Atomic, Molecular, Nuclear, Particle and Plasma Physics, Physical Chemistry (incl. Structural), Chemical Physics, Physical chemistry, Theoretical and computational chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/9wn3w79b
https://escholarship.org/content/qt9wn3w79b/qt9wn3w79b.pdf

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15

Academic Journal

Functionalized Graphene as a Gatekeeper for Chiral Molecules: An Alternative Concept for Chiral Separation

المؤلفون: Hauser, Andreas W, Mardirossian, Narbe, Panetier, Julien A, Head‐Gordon, Martin, Bell, Alexis T, Schwerdtfeger, Peter

المصدر: Angewandte Chemie International Edition. 53(37)

مصطلحات موضوعية: Chemical Sciences, Prevention, Computer Simulation, Graphite, Models, Chemical, Models, Molecular, Stereoisomerism, Surface Properties, chiral separation, enantiomers, graphene, racemic mixture, Organic Chemistry, Chemical sciences

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/5xm2j1m8
https://escholarship.org/content/qt5xm2j1m8/qt5xm2j1m8.pdf

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16

Report

Extended Hartree-Fock method based on pair density functional theory

المؤلفون: Hetenyi, Balazs, Hauser, Andreas W.

المصدر: Phys. Rev. B 77, 155110 (2008)

مصطلحات موضوعية: Condensed Matter - Other Condensed Matter, Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/0804.1058

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17

Academic Journal

Pushing the limits of OFDFT with neural networks

المؤلفون: Hauser, Andreas W.

المصدر: Nature Computational Science ; volume 4, issue 3, page 163-164 ; ISSN 2662-8457

الاتاحة: http://dx.doi.org/10.1038/s43588-024-00610-x
https://www.nature.com/articles/s43588-024-00610-x.pdf
https://www.nature.com/articles/s43588-024-00610-x

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18

Academic Journal

Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes.

المؤلفون: Hauser, Andreas W, Gomes, Joseph, Bajdich, Michal, Head-Gordon, Martin, Bell, Alexis T

المصدر: Physical chemistry chemical physics : PCCP. 15(47)

مصطلحات موضوعية: Chemical Physics, Physical Sciences, Chemical Sciences, Engineering

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/8936w8n7

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19

Academic Journal

Thermally Induced Diffusion and Restructuring of Iron Triade (Fe, Co, Ni) Nanoparticles Passivated by Several Layers of Gold

المؤلفون: Schnedlitz, Martin, Knez, Daniel, Lasserus, Maximilian, Hofer, F., Fernández-Perea, Ricardo, Hauser, Andreas W., Lara Castells, María Pilar de, Ernst, W.E.

المساهمون: Christian Doppler Research Association (Austria), Austrian Science Fund, European Commission, Ministerio de Economía, Industria y Competitividad (España), University of Graz, Centro de Supercomputación de Galicia, SCOAP, Hauser, Andreas W., Lara Castells, María Pilar de, Ernst, W. E., Knez, Daniel

Relation: #PLACEHOLDER_PARENT_METADATA_VALUE#; info:eu-repo/grantAgreement/EC/H2020/823717; info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-75354-P; Publisher's version; Sí; Journal of Physical Chemistry C 124(30): 16680–16688 (2020); http://hdl.handle.net/10261/217255; http://dx.doi.org/10.13039/501100000780; http://dx.doi.org/10.13039/501100010198; http://dx.doi.org/10.13039/501100002428; http://dx.doi.org/10.13039/501100006012

الاتاحة: http://hdl.handle.net/10261/217255
https://doi.org/10.1021/acs.jpcc.0c04561
https://doi.org/10.13039/501100000780
https://doi.org/10.13039/501100010198
https://doi.org/10.13039/501100002428
https://doi.org/10.13039/501100006012

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20

Academic Journal

Nonadiabatic Effects in the Molecular Oxidation of Subnanometric Cu5 Clusters

المؤلفون: Mitrushchenkov, Alexander O., Zanchet, Alexandre, Hauser, Andreas W., Lara Castells, María Pilar de

المساهمون: Ministerio de Ciencia, Innovación y Universidades (España), Austrian Science Fund, Centro de Supercomputación de Galicia, Consejo Superior de Investigaciones Científicas (España), Ministerio de Economía y Competitividad (España)

Relation: #PLACEHOLDER_PARENT_METADATA_VALUE#; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020- 117605GB-I00; info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-75354-P; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107115GBC21; Publisher's version; https://doi.org/10.1021/acs.jpca.1c07271; Sí; Journal of Physical Chemistry A 125(41): 9143–9150 (2021); PMC8543446; http://hdl.handle.net/10261/252055; http://dx.doi.org/10.13039/501100003339; http://dx.doi.org/10.13039/501100002428; http://dx.doi.org/10.13039/501100003329

الاتاحة: http://hdl.handle.net/10261/252055
https://doi.org/10.1021/acs.jpca.1c07271
https://doi.org/10.13039/501100003339
https://doi.org/10.13039/501100002428
https://doi.org/10.13039/501100003329

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