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Quantum Monte Carlo methods describe noncovalent interactions with subchemical accuracy
Názov Quantum Monte Carlo methods describe noncovalent interactions with subchemical accuracy Autor Dubecký Matúš SAVFYZIK - Fyzikálny ústav SAV Derian René 1979 SAVFYZIK - Fyzikálny ústav SAV ORCID Spoluautori Jurečka P. Hobza P. Otyepka M. Mitáš L. Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 9, no. 10 (2013), p. 4287-4292 Jazyk dok. eng - angličtina Druh dok. rozpis článkov z periodík (rbx) Ohlasy NEUSCAMMAN, Eric. Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2013, vol. 139, no. 18, 181101. GANESH, P. - KIM, Jeongnim - PARK, Changwon - YOON, Mina - REBOREDO, Fernando A. - KENT, Paul R. C. Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2014, vol. 10, no. 12, pp. 5318-5323. GILLAN, M. J. - ALFE, D. - MANBY, F. R. Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Moller-Plesset calculations. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2015, vol. 143, no. 10, 102812. PILAR DE LARA-CASTELLS, Mara - MITRUSHCHENKOV, Alexander O. - STOLL, Hermann. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag-2/graphene. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2015, vol. 143, no. 10, 102804. HONGO, Kenta - WATSON, Mark A. - IITAKA, Toshiaki - ASPURU-GUZIK, Alan - MAEZONO, Ryo. Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 3, pp. 907. VYSOTSKY, Yu. B. - KARTASHYNSKA, E. S. - VOLLHARDT, D. Theoretical description of 2D-cluster formation of nonionic surfactants at the air/water interface. In COLLOID AND POLYMER SCIENCE. ISSN 0303-402X, 2015, vol. 293, no. 11, pp. 3065. SILKOWSKI, Michal - LESIUK, Michal - MOSZYNSKI, Robert. Calculation of the molecular integrals with the range-separated correlation factor. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2015, vol. 142, no. 12, 124102. MCMINIS, Jeremy - CLAY, Raymond C. - LEE, Donghwa - MORALES, Miguel A. Molecular to Atomic Phase Transition in Hydrogen under High Pressure. In PHYSICAL REVIEW LETTERS. ISSN 0031-9007, 2015, vol. 114, no. 10, 105305. LAO, Ka Un - HERBERT, John M. Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2015, vol. 119, no. 2, pp. 235. ESQUE, Jeremy - CECCHINI, Marco. Accurate Calculation of Conformational Free Energy Differences in Explicit Water: The Confinement-Solvation Free Energy Approach. In JOURNAL OF PHYSICAL CHEMISTRY B. ISSN 1520-6106, 2015, vol. 119, no. 16, pp. 5194. DEIBLE, Michael J. - KESSLER, Melody - GASPERICH, Kevin E. - JORDAN, Kenneth D. Quantum Monte Carlo calculation of the binding energy of the beryllium dimer. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2015, vol. 143, no. 8, 084116. CLAY, Raymond C. - MORALES, Miguel A. Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2015, vol. 142, no. 23, 234103. AZADI, Sam - COHEN, R. E. Chemical accuracy from quantum Monte Carlo for the benzene dimer. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2015, vol. 143, no. 10, 104301. SHULENBURGER, L. - BACZEWSKI, A. D. - ZHU, Z. - GUAN, J. - TOMANEK, D. The Nature of the Inter layer Interaction in Bulk and Few-Layer Phosphorus. In NANO LETTERS. ISSN 1530-6984, 2015, vol. 15, no. 12, pp. 8170. AL-HAMDANI, Yasmine S. - MA, Ming - ALFE, Dario - VON LILIENFELD, O. Anatole - MICHAELIDES, Angelos. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2015, vol. 142, no. 18, 181101. REEVES, Kyle G. - YAO, Yi - KANAI, Yosuke. Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2016, vol. 145, no. 12, 124705. FREY, Jann A. - HOLZER, Christof - KLOPPER, Wim - LEUTWYLER, Samuel. Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes. In CHEMICAL REVIEWS. ISSN 0009-2665, 2016, vol. 116, no. 9, pp. 5614-5641. LUO, Ye - BENALI, Anouar - SHULENBURGER, Luke - KROGEL, Jaron T. - HEINONEN, Olle - KENT, Paul R. C. Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo. In NEW JOURNAL OF PHYSICS. ISSN 1367-2630, 2016, vol. 18, 113049. GILLAN, Michael J. - ALFE, Dario - MICHAELIDES, Angelos. Perspective: How good is DFT for water? In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2016, vol. 144, no. 13. REZAC, Jan - HOBZA, Pavel. Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications. In CHEMICAL REVIEWS. ISSN 0009-2665, 2016, vol. 116, no. 9, pp. 5038-5071. TROUILLAS, Patrick - SANCHO-GARCIA, Juan C. - DE FREITAS, Victor - GIERSCHNER, Johannes - OTYEPKA, Michal - DANGLES, Olivier. Stabilizing and Modulating Color by Copigmentation: Insights from Review Theory and Experiment. In CHEMICAL REVIEWS. ISSN 0009-2665, 2016, vol. 116, no. 9, pp. 4937-4982. BENALI, Anouar - SHULENBURGER, Luke - KROGEL, Jaron T. - ZHONG, Xiaoliang - KENT, Paul R. C. - HEINONEN, Olle. Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magneli phase. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2016, vol. 18, no. 27, pp. 18323-18335. HONGO, Kenta - MAEZONO, Ryo. A Computational Scheme To Evaluate Hamaker Constants of Molecules with Practical Size and Anisotropy. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 11, pp. 5217-5230. KRONGCHON, Kittithat - BUSEMEYER, Brian - WAGNER, Lucas K. Accurate barrier heights using diffusion Monte Carlo. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 146, no. 12, 124129. HOJA, Johannes - REILLY, Anthony M. - TKATCHENKO, Alexandre. First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure. In WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. ISSN 1759-0876, 2017, vol. 7, no. 1, e1294. ZHOU, Xiaojun - WANG, Fan. Barrier Heights of Hydrogen-Transfer Reactions with Diffusion Quantum Monte Carlo Method. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2017, vol. 38, no. 11, pp. 798-806. HERMANN, Jan - ALFE, Dario - TKATCHENKO, Alexandre. Nanoscale pi-pi stacked molecules are bound by collective charge fluctuations. In NATURE COMMUNICATIONS. ISSN 2041-1723, 2017, vol. 8, 14052. KARTASHYNSKA, Elena S. - VOLLHARDT, Dieter. Quantum chemical assessment of the molecular area corresponding to the onset of the LE-LC phase transition for amphiphilic 2D monolayers at the air/water interface. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2021, vol. 23, no. 44, pp. 25356-25364. Dostupné na: https://doi.org/10.1039/d1cp03511h. PRAYOGO, Genki - SHIN, Hyeondeok - BENALI, Anouar - MAEZONO, Ryo - HONGO, Kenta. Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo. In ACS OMEGA. ISSN 2470-1343, 2021, vol. 6, no. 38, pp. 24630-24636. Dostupné na: https://doi.org/10.1021/acsomega.1c03318. DORAN, Alexander E. - QIU, David L. - HIRATA, So. Monte Carlo MP2-F12 for Noncovalent Interactions: The C-60 Dimer. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2021, vol. 125, no. 33, pp. 7344-7351. Dostupné na: https://doi.org/10.1021/acs.jpca.1c05021. AL-HAMDANI, Yasmine S. - NAGY, Peter R. - ZEN, Andrea - BARTON, Dennis - KALLAY, Mihaly - BRANDENBURG, Jan Gerit - TKATCHENKO, Alexandre. Interactions between large molecules pose a puzzle for reference quantum mechanical methods. In NATURE COMMUNICATIONS. ISSN 2041-1723, 2021, vol. 12, no. 1, 3927. Dostupné na: https://doi.org/10.1038/s41467-021-24119-3. BALLESTEROS, Francisco - DUNIVAN, Shelbie - LAO, Ka Un. Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA-ellipticine and buckycatcher-fullerene. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2021, vol. 154, no. 15, 154104. Dostupné na: https://doi.org/10.1063/5.0042906. KITZMILLER, Nathaniel L. - WOLF, Mark E. - TURNEY, Justin M. - SCHAEFER, Henry F. The HOXMIDLINE HORIZONTAL ELLIPSISSO2 (X=F, Cl, Br, I) Binary Complexes: Implications for Atmospheric Chemistry. In CHEMPHYSCHEM. ISSN 1439-4235, 2021, vol. 22, no. 1, pp. 112-126. Dostupné na: https://doi.org/10.1002/cphc.202000746. NAGY, Peter R. - GYEVI-NAGY, Laszlo - LORINCZ, Balazs D. - KALLAY, Mihaly. Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation. In MOLECULAR PHYSICS, 2022, vol., no., pp. ISSN 0026-8976. Dostupné na: https://doi.org/10.1080/00268976.2022.2109526. RAO, Lu - WANG, Fan. Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals. In JOURNAL OF CHEMICAL PHYSICS, 2022, vol. 156, no. 12. ISSN 0021-9606. Dostupné na: https://doi.org/10.1063/5.0086606. ZHOU, Haihan - SCEMAMA, Anthony - WANG, Guangming - ANNABERDIYEV, Abdulgani - KINCAID, Benjamin - CAFFAREL, Michel - MITAS, Lubos. A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities. In CHEMICAL PHYSICS, 2022, vol. 554. ISSN 0301-0104. Dostupné na: https://doi.org/10.1016/j.chemphys.2021.111402. NAKANO, Kousuke - KOHULAK, Oto - RAGHAV, Abhishek - CASULA, Michele - SORELLA, Sandro. TURBOGENIUS: Python suite for high-throughput calculations of iab initio/i quantum Monte Carlo methods. In JOURNAL OF CHEMICAL PHYSICS, 2023, vol. 159, no. 22, pp. ISSN 0021-9606. Dostupné na: https://doi.org/10.1063/5.0179003. NAGY, Peter R. - GYEVI-NAGY, Laszlo - LORINCZ, Balazs D. - KALLAY, Mihaly. Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation. In MOLECULAR PHYSICS, 2023, vol. 121, no. 11-12, pp. ISSN 0026-8976. Dostupné na: https://doi.org/10.1080/00268976.2022.2109526. TYAGI, Ritaj - ZEN, Andrea - VOORA, Vamsee K. Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules. In JOURNAL OF PHYSICAL CHEMISTRY A, 2023, vol. 127, no. 28, pp. 5823-5832. ISSN 1089-5639. Dostupné na: https://doi.org/10.1021/acs.jpca.3c02291. ICHIBHA, Tom - NIKAIDO, Yutaka - BENNETT, M. Chandler - KROGEL, Jaron T. - HONGO, Kenta - MAEZONO, Ryo - REBOREDO, Fernando A. Locality error free effective core potentials for 3id/i transition metal elements developed for the diffusion Monte Carlo method. In JOURNAL OF CHEMICAL PHYSICS, 2023, vol. 159, no. 16, pp. ISSN 0021-9606. Dostupné na: https://doi.org/10.1063/5.0175381. HUANG, Bing - VON LILIENFELD, O. Anatole - KROGEL, Jaron T. - BENALI, Anouar. Toward DMC Accuracy Across Chemical Space with Scalable ?-QML. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, vol. 19, no. 6, pp. 1711-1721. ISSN 1549-9618. Dostupné na: https://doi.org/10.1021/acs.jctc.2c01058. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2013 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1021/ct4006739 
článok
rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2013 2012 5.389 Q1 2.784 Q1
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