Počet záznamov: 1
Convergence of the interaction energies in noncovalent complexes in the coupled-cluster methods up to full configuration interaction
Názov Convergence of the interaction energies in noncovalent complexes in the coupled-cluster methods up to full configuration interaction Autor Demovičová Lucia 1984- SAVCHEM - Chemický ústav SAV Spoluautori Řezáč Jan Hobza Pavel Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 9, (2013), p. 3420-3428 Jazyk dok. eng - angličtina Druh dok. rozpis článkov z periodík (rbx) Ohlasy Artiukhin, DG (Artiukhin, Denis G.); Buchachenko, AA (Buchachenko, Alexei A.), In: EUROPEAN PHYSICAL JOURNAL D Volume: 68 Issue: 12 Article Number: 366 Byrd, JN (Byrd, Jason N.); Bartlett, RJ (Bartlett, Rodney J.); Montgomery, JA (Montgomery, John A., Jr.), In: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 118 Issue: 9 Pages: 1706-1712 Dubecky, M (Dubecky, Matus), In: ACTA PHYSICA SLOVACA Volume: 64 Issue: 5 Pages: 501-575 Smith, DGA (Smith, Daniel G. A.); Jankowski, P (Jankowski, Piotr); Slawik, M (Slawik, Michal); Witek, HA (Witek, Henryk A.); Patkowski, K (Patkowski, Konrad), In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 10 Issue: 8 Pages: 3140-3150 BOESE, A. Daniel. Basis set limit coupled-cluster studies of hydrogen-bonded systems. In MOLECULAR PHYSICS. ISSN 0026-8976, 2015, vol. 113, no. 13-14, pp. 1618-1629. LAO, Ka Un - SCHAEFFER, Rainer - JANSEN, Georg - HERBERT, John M. Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 6, pp. 2473-2486. CHATTORAJ, Joyjit - RISTHAUS, Tobias - RUBNER, Oliver - HEUER, Andreas - GRIMME, Stefan. A multi-scale approach to characterize pure CH4, CF4, and CH4/CF4 mixtures. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2015, vol. 142, no. 16, pp. TEMELSO, Berhane - RENNER, Carla R. - SHIELDS, George C. Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 4, pp. 1439-1448. 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. 235-252. BUDZAK, Simon - MACH, Pavel - MEDVED, Miroslav - KYSEL, Ondrej. Critical analysis of spectral solvent shifts calculated by the contemporary PCM approaches of a representative series of charge-transfer complexes between tetracyanoethylene and methylated benzenes. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2015, vol. 17, no. 27, pp. 17618-17627. ARTIUKHIN, Denis G. - BIESKE, Evan J. - BUCHACHENKO, Alexei A. Ab Initio Characterization of the Electrostatic Complexes Formed by H-2 Molecule and Cr+, Mn+, Cu+, and Zn+ Cations. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2016, vol. 120, no. 27, pp. 5006-5015. 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. DUBECKY, Matus - MITAS, Lubos - JURECKA, Petr. Noncovalent Interactions by Quantum Monte Carlo. In CHEMICAL REVIEWS. ISSN 0009-2665, 2016, vol. 116, no. 9, pp. 5188-5215. YILMAZER, Nusret Duygu - KORTH, Martin. Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods. In INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. ISSN 1422-0067, 2016, vol. 17, no. 5, pp. VAN DORNSHULD, Eric - TSCHUMPER, Gregory S. Big Changes for Small Noncovalent Dimers: Revisiting the Potential Energy Surfaces of (P-2)(2) and (PCCP)(2) with CCSD(T) Optimizations and Vibrational Frequencies. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2016, vol. 12, no. 4, pp. 1534-1541. HU, Lianrui - CHEN, Kejuan - CHEN, Hui. Modeling sigma-Bond Activations by Nickel(0) Beyond Common Approximations: How Accurately Can We Describe Closed-Shell Oxidative Addition Reactions Mediated by Low-Valent Late 3d Transition Metal? In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 10, pp. 4841-4853. PATKOWSKI, Konrad. Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance. In ANNUAL REPORTS IN COMPUTATIONAL CHEMISTRY, VOL 13. ISSN 1574-1400, 2017, vol. 13, no., pp. 3-91. PATKOWSKI, Konrad. Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance. In Annual Reports in Computational Chemistry. ISSN 15741400, 2017-01-01, 13, pp. 3-91. LAO, Ka Un - HERBERT, John M. Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 6, pp. 2955-2978. DUTTA, Narendra Nath - PATKOWSKI, Konrad. Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 6, pp. 3053-3070. KODRYCKA, Monika - PATKOWSKI, Konrad. Platinum, gold, and silver standards of intermolecular interaction energy calculations. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2019, vol. 151, no. 7, pp. GONTHIER, Jerome F. - HEAD-GORDON, Martin. Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2019, vol. 15, no. 8, pp. 4351-4361. KARTON, Amir - MARTIN, Jan M. L. Prototypical pi-pi dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods. In JOURNAL OF CHEMICAL PHYSICS, 2021, vol. 154, no. 12, pp. ISSN 0021-9606. Dostupné na: https://doi.org/10.1063/5.0043046. 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/ct4002762 
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
Počet záznamov: 1