Number of the records: 1  

MP2.5 and MP2.X: Approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration

  1. TitleMP2.5 and MP2.X: Approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration
    Author Sedlak R. Pitoňák Michal SAVVS - Výpočtové stredisko SAV

    Co-authors Riley K. E. Rezac J. Hobza P.
    Source document ChemPhysChem. Vol. 14, no. 4 (2013), p. 698-707
    Languageeng - English
    Document kindrozpis článkov z periodík (rbx)
    CitationsBERAN, Gregory J. O. - HEIT, Yonaton N. - HARTMAN, Joshua D. Noncovalent Interactions in Molecular Crystals. In NON-COVALENT INTERACTIONS IN QUANTUM CHEMISTRY AND PHYSICS: THEORY AND APPLICATIONS, 2017, vol., no., pp. 303-331.
    CABALEIRO-LAGO, Enrique M. - RODRIGUEZ-OTERO, Jesus. On the Nature of sigma-sigma, sigma-pi, and pi-pi Stacking in Extended Systems. In ACS OMEGA. ISSN 2470-1343, 2018, vol. 3, no. 8, pp. 9348-9359.
    CABALEIRO-LAGO, Enrique M. - FERNANDEZ, Berta - RODRIGUEZ-OTERO, Jesus. Dissecting the Concave-Convex pi-pi Interaction in Corannulene and Sumanene Dimers: SAPT(DFT) Analysis and Performance of DFT Dispersion-Corrected Methods. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2018, vol. 39, no. 2, pp. 93-104.
    ISHIKAWA, Takeshi - SAKAKURA, Kota - MOCHIZUKI, Yuji. RI-MP3 Calculations of Biomolecules Based on the Fragment Molecular Orbital Method. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2018, vol. 39, no. 24, pp. 1970-1978.
    KESHARWANI, Manoj K. - MANNA, Debashree - SYLVETSKY, Nitai - MARTIN, Jan M. L. The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2018, vol. 122, no. 8, pp. 2184-2197.
    LI, M. W. - ZIMMERMAN, P. M. Stepwise basis set selection. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2018, vol. 39, no. 26, pp. 2153-2162.
    REZAC, Jan - BIM, Daniel - GUTTEN, Ondrej - RULISEK, Lubomir. Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 3, pp. 1254-1266.
    KESHARWANI, Manoj K. - MANNA, Debashree - SYLVETSKY, Nitai - MARTIN, Jan M. L. The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2018, vol. 122, no. 8, pp. 2184-2197.
    KESHARWANI, Manoj K. - SYLVETSKY, Nitai - MARTIN, Jan M. L. Surprising Performance for Vibrational Frequencies of the Distinguishable Clusters with Singles and Doubles (DCSD) and MP2.5 Approximations. In PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017). ISSN 0094-243X, 2017, vol. 1906, no., pp.
    CABALEIRO-LAGO, Enrique M. - FERNANDEZ, Berta - RODRIGUEZ-OTERO, Jesus. Dissecting the concave-convex interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2017, vol. 39, no. 2, pp. 93-104.
    DEMIRCAN, Cagla Aybuke - BOZKAYA, Ugur. Transition Metal Cation-pi Interactions: Complexes Formed by Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Binding with Benzene Molecules. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2017, vol. 121, no. 34, pp. 6500-6509.
    MARGRAF, Johannes T. - RANASINGHE, Duminda S. - BARTLETT, Rodney J. Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2017, vol. 19, no. 15, pp. 9798-9805.
    STASYUK, Olga A. - JAKUBEC, David - VONDRASEK, Jiri - HOBZA, Pavel. Noncovalent Interactions in Specific Recognition Motifs of Protein-DNA Complexes. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2017, vol. 13, no. 2, pp. 877-885.
    TAN, Samuel - ACEVEDO, Santiago Barrera - IZGORODINA, Ekaterina I. Generalized spin-ratio scaled MP2 method for accurate prediction of intermolecular interactions for neutral and ionic species. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 146, no. 6, pp.
    YAMADA, Haruka - MOCHIZUKI, Yuji - FUKUZAWA, Kaori - OKIYAMA, Yoshio - KOMEIJI, Yuto. Fragment molecular orbital (FMO) calculations on DNA by a scaled third-order Moller-Plesset perturbation (MP2.5) scheme. In COMPUTATIONAL AND THEORETICAL CHEMISTRY. ISSN 2210-271X, 2017, vol. 1101, no., pp. 46-54.
    HOSTAS, Jiri - SIGWALT, David - SEKUTOR, Marina - AJANI, Haresh - DUBECKY, Matus - REZAC, Jan - ZAVALIJ, Peter Y. - CAO, Liping - WOHLSCHLAGER, Christian - MLINARIC-MAJERSKI, Kata - ISAACS, Lyle - GLASER, Robert - HOBZA, Pavel. A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions. In CHEMISTRY-A EUROPEAN JOURNAL. ISSN 0947-6539, 2016, vol. 22, no. 48, pp. 17226-17238.
    SCHNEIDER, Wolfgang B. - BISTONI, Giovanni - SPARTA, Manuel - SAITOW, Masaaki - RIPLINGER, Christoph - AUER, Alexander A. - NEESE, Frank. Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2016, vol. 12, no. 10, pp. 4778-4792.
    SIERANSKI, Tomasz. The intricacies of the stacking interaction in a pyrrole-pyrrole system. In STRUCTURAL CHEMISTRY. ISSN 1040-0400, 2016, vol. 27, no. 4, pp. 1107-1120.
    BRAUER, Brina - KESHARWANI, Manoj K. - KOZUCH, Sebastian - MARTIN, Jan M. L. The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2016, vol. 18, no. 31, pp. 20905-20925.
    GAO, Ting - LI, Hongzhi - LI, Wenze - LI, Lin - FANG, Chao - LI, Hui - HU, LiHong - LU, Yinghua - SU, Zhong-Min. A machine learning correction for DFT non-covalent interactions based on the S22, S66 and X40 benchmark databases. In JOURNAL OF CHEMINFORMATICS. ISSN 1758-2946, 2016, vol. 8, no., pp.
    BERAN, Gregory J. O. Modeling Polymorphic Molecular Crystals with Electronic Structure Theory. In CHEMICAL REVIEWS. ISSN 0009-2665, 2016, vol. 116, no. 9, pp. 5567-5613.
    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.
    LIU, Fang - DU, Likai - ZHANG, Dongju - GAO, Jun. Performance of density functional theory on the anisotropic halogen center dot center dot center dot halogen interactions and potential energy surface: Problems and possible solutions. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, 2016, vol. 116, no. 9, pp. 710-717.
    RAI, Sunil K. - SINGH, Praveen - KUMAR, Ranjeet - TEWARI, Ashish K. - HOSTAS, Jiri - GNANASEKARAN, Ramachandran - HOBZA, Pavel. Experimental and Theoretical Study for the Assessment of the Conformational Stability of Polymethylene-Bridged Heteroaromatic Dimers: A Case of Unprecedented Folding. In CRYSTAL GROWTH & DESIGN. ISSN 1528-7483, 2016, vol. 16, no. 3, pp. 1176-1180.
    FOMINYKH, Olga D. - SHARIPOVA, Anastasiya V. - BALAKINA, Marina Yu. The Choice of Appropriate Density Functional for the Calculation of Static First Hyperpolarizability of Azochromophores and Stacking Dimers. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, 2016, vol. 116, no. 2, pp. 103-112.
    HOSTAS, Jiri - JAKUBEC, David - LASKOWSKI, Roman A. - GNANASEKARAN, Ramachandran - REZAC, Jan - VONDRASEK, Jiri - HOBZA, Pavel. Representative Amino Acid Side-Chain Interactions in Protein-DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 9, pp. 4086-4092.
    HUANG, Yuanhang - BERAN, Gregory J. O. Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Moller-Plesset perturbation theory. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2015, vol. 143, no. 4, pp.
    REZAC, Jan - HUANG, Yuanhang - HOBZA, Pavel - BERAN, Gregory J. O. Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 7, pp. 3065-3079.
    RODRIGUEZ-SANZ, Ana A. - CABALEIRO-LAGO, Enrique M. - RODRIGUEZ-OTERO, Jesus. On the interaction between the imidazolium cation and aromatic amino acids. A computational study. In ORGANIC & BIOMOLECULAR CHEMISTRY. ISSN 1477-0520, 2015, vol. 13, no. 29, pp. 7961-7972.
    SOYDAS, Emine - BOZKAYA, Ugur. Assessment of Orbital-Optimized MP2.5 for Thermochemistry and Kinetics: Dramatic Failures of Standard Perturbation Theory Approaches for Aromatic Bond Dissociation Energies and Barrier Heights of Radical Reactions. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2015, vol. 11, no. 4, pp. 1564-1573.
    BUDZAK, Simon - MACH, Pavel - JUHASZ, Gyoergy - MEDVED, Miroslav - KYSEL, Ondrej. Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation. In COMPUTATIONAL AND THEORETICAL CHEMISTRY. ISSN 2210-271X, 2015, vol. 1051, no., pp. 129-136.
    BOZKAYA, Ugur - SHERRILL, C. David. Orbital-optimized MP2.5 and its analytic gradients: Approaching CCSD(T) quality for noncovalent interactions. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2014, vol. 141, no. 20, pp.
    GRUEBER, Raymond - FLEURAT-LESSARD, Paul. Performance of recent density functionals to discriminate between olefin and nitrogen binding to palladium. In THEORETICAL CHEMISTRY ACCOUNTS. ISSN 1432-881X, 2014, vol. 133, no. 9, pp.
    WOLTERS, Lando P. - SCHYMAN, Patric - PAVAN, Mariela J. - JORGENSEN, William L. - BICKELHAUPT, F. Matthias - KOZUCH, Sebastian. The many faces of halogen bonding: a review of theoretical models and methods. In WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. ISSN 1759-0876, 2014, vol. 4, no. 6, pp. 523-540.
    CARRAZANA-GARCIA, Jorge A. - CABALEIRO-LAGO, Enrique M. - CAMPO-CACHARRON, Alba - RODRIGUEZ-OTERO, Jesus. A theoretical study of ternary indole-cation-anion complexes. In ORGANIC & BIOMOLECULAR CHEMISTRY. ISSN 1477-0520, 2014, vol. 12, no. 45, pp. 9145-9156.
    MACH, Pavel - BUDZAK, Simon - JUHASZ, Gyoergy - MEDVED, Miroslav - KYSEL', Ondrej. Theoretical study (CC2, DFTand PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions. In JOURNAL OF MOLECULAR MODELING. ISSN 1610-2940, 2014, vol. 20, no. 6, pp.
    MOHAN, Neetha - SURESH, Cherumuttathu H. Accurate Binding Energies of Hydrogen, Halogen, and Dihydrogen Bonded Complexes and Cation Enhanced Binding Strengths. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, 2014, vol. 114, no. 13, pp. 885-894.
    FORNI, Alessandra - PIERACCINI, Stefano - RENDINE, Stefano - SIRONI, Maurizio. Halogen Bonds with Benzene: An Assessment of DFT Functionals. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2014, vol. 35, no. 5, pp. 386-394.
    KOZUCH, Sebastian - BACHRACH, Steven M. - MARTIN, Jan M. L. Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2014, vol. 118, no. 1, pp. 293-303.
    SOYDAS, Emine - BOZKAYA, Ugur. Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Moller-Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital Optimization. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2013, vol. 9, no. 11, pp. 4679-4683.
    BOESE, A. Daniel. Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2013, vol. 9, no. 10, pp. 4403-4413.
    BOZKAYA, Ugur. The extended Koopmans' theorem for orbital-optimized methods: Accurate computation of ionization potentials. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2013, vol. 139, no. 15, pp.
    NAGELS, Nick - HAUCHECORNE, Dieter - HERREBOUT, Wouter A. Exploring the C-X center dot center dot center dot pi Halogen Bonding Motif: An Infrared and Raman Study of the Complexes of CF3X (X = Cl, Br and I) with the Aromatic Model Compounds Benzene and Toluene. In MOLECULES. ISSN 1420-3049, 2013, vol. 18, no. 6, pp. 6829-6851.
    MARTIN, Jan M. L. What Can We Learn about Dispersion from the Conformer Surface of n-Pentane? In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2013, vol. 117, no. 14, pp. 3118-3132.
    CABALEIRO-LAGO, Enrique M. - RODRÍGUEZ-OTERO, Jesús. On the Nature of σ-σ, σ-π, and π-π Stacking in Extended Systems. In ACS Omega, 2018-08-31, 3, 8, pp. 9348-9359.
    CARRAZANA-GARCÍA, Jorge A. - CABALEIRO-LAGO, Enrique M. - CAMPO-CACHARRÓN, Alba - RODRÍGUEZ-OTERO, Jesús. A theoretical study of ternary indole-cation-anion complexes. In Organic and Biomolecular Chemistry. ISSN 14770520, 2014-12-07, 12, 45, pp. 9145-9156.
    FOGUERI, Uma R. - KOZUCH, Sebastian - KARTON, Amir - MARTIN, Jan M.L. The melatonin conformer space: Benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule. In Journal of Physical Chemistry A. ISSN 10895639, 2013-03-14, 117, 10, pp. 2269-2277.
    CABALEIRO-LAGO, Enrique M. - FERNÁNDEZ, Berta - RODRÍGUEZ-OTERO, Jesús. Dissecting the concave–convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods. In Journal of Computational Chemistry. ISSN 01928651, 2018-01-15, 39, 2, pp. 93-104.
    ŘEZÁČ, Jan - BÍM, Daniel - GUTTEN, Ondrej - RULÍŠEK, Lubomír. Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set. In Journal of Chemical Theory and Computation. ISSN 15499618, 2018-03-13, 14, 3, pp. 1254-1266.
    BERTELS, Luke W. - LEE, Joonho - HEAD-GORDON, Martin. Third-Order Moller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions. In JOURNAL OF PHYSICAL CHEMISTRY LETTERS. ISSN 1948-7185, 2019, vol. 10, no. 15, pp. 4170-4176.
    BERNARDI, Austen - FALLER, Roland - REITH, Dirk - KIRSCHNER, Karl N. ACPYPE update for nonuniform 1-4 scale factors: Conversion of the GLYCAM06 force field from AMBER to GROMACS. In SOFTWAREX. ISSN 2352-7110, 2019, vol. 10, no., pp.
    LI, Wenze - MIAO, Wei - CUI, Jingxia - FANG, Chao - SU, Shunting - LI, Hongzhi - HU, LiHong - LU, Yinghua - CHEN, GuanHua. Efficient Corrections for DFT Noncovalent Interactions Based on Ensemble Learning Models. In JOURNAL OF CHEMICAL INFORMATION AND MODELING. ISSN 1549-9596, 2019, vol. 59, no. 5, pp. 1849-1857.
    CHAN, Henry - NARAYANAN, Badri - CHERUKARA, Mathew J. - SEN, Fatih G. - SASIKUMAR, Kiran - GRAY, Stephen K. - CHAN, Maria K. Y. - SANKARANARAYANAN, Subramanian K. R. S. Machine Learning Classical Interatomic Potentials for Molecular Dynamics from First-Principles Training Data. In JOURNAL OF PHYSICAL CHEMISTRY C. ISSN 1932-7447, 2019, vol. 123, no. 12, pp. 6941-6957.
    SAKHAEE, Nader - SAKHAEE, Sahar - MOBARAKI, Akbar - TAKALLOU, Ahmad - SAKHAEE, Mohammad Hossein. Mechanistic pathways for halogen dance reactions in bromo-thiophenes: a cascade-like pattern. In JOURNAL OF CHEMICAL SCIENCES. ISSN 0974-3626, 2020, vol. 132, no. 1, pp. Dostupné na: https://doi.org/10.1007/s12039-020-01786-1.
    CABALEIRO-LAGO, Enrique M. - RODRIGUEZ-OTERO, Jesus. Curvature and size effects hinder halogen bonds with extended pi systems. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2020, vol. 22, no. 38, pp. 21988-22002. Dostupné na: https://doi.org/10.1039/d0cp03466e.
    LADOCZKI, Bence - UEJIMA, Motoyuki - TEN-NO, Seiichiro L. Third-order Epstein-Nesbet perturbative correction to the initiator approximation of configuration space quantum Monte Carlo. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2020, vol. 153, no. 11, pp. Dostupné na: https://doi.org/10.1063/5.0022101.
    SMALL, David W. Remarkable Accuracy of an O(N-6) Perturbative Correction to Opposite-Spin CCSD: Are Triples Necessary for Chemical Accuracy in Coupled Cluster? In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 7, pp. 4014-4020. Dostupné na: https://doi.org/10.1021/acs.jctc.0c00244.
    GARCIA, Javier - SZALEWICZ, Krzysztof. Ab Initio Extended Hartree-Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, 2020, vol. 124, no. 6, pp. 1196-1203. Dostupné na: https://doi.org/10.1021/acs.jpca.9b11900.
    LOIPERSBERGER, M. - BERTELS, L.W. - LEE, J. - HEAD-GORDON, M. Exploring the Limits of Second- and Third-Order Moller-Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, SEP 14 2021, vol. 17, no. 9, p. 5582-5599. Dostupné na: https://doi.org/10.1021/acs.jctc.1c00469.
    YE, H.Z. - TRAN, H.K. - VAN VOORHIS, T. Accurate Electronic Excitation Energies in Full-Valence Active Space via Bootstrap Embedding. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, JUN 8 2021, vol. 17, no. 6, p. 3335-3347. Dostupné na: https://doi.org/10.1021/acs.jctc.0c01221.
    MASUDA, T. - NAKAYAMA, M. - SAITO, K. - KATAYAMA, H. - TERAKAWA, A. A cyclopentasilane-borane compound as a liquid precursor for p-type semiconducting Si. In JOURNAL OF MATERIALS CHEMISTRY C. ISSN 2050-7526, APR 28 2021, vol. 9, no. 16, p. 5387-5395. Dostupné na: https://doi.org/10.1039/d1tc00165e.
    SAKHAEE, N. - SAKHAEE, S. - DOUSTKHAH, E. - MOBARAKI, A. - TAKALLOU, A. - SAKHAEE, M.H. Iodo-Bridged Transition States; New Mechanistic Pathways for Base-Catalyzed Halogen Dance. In CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY. ISSN 2522-5758, MAR 2021, vol. 4, no. 1, p. 37-49. Dostupné na: https://doi.org/10.1007/s42250-020-00197-6.
    SAKHAEE, N. - SAKHAEE, S. - DOUSTKHAH, E. - MOBARAKI, A. Detailed Mechanistic Pattern in Halogen Dance Reactions of Iodothiophenes. In CURRENT ORGANOCATALYSIS. ISSN 2213-3372, 2021, vol. 8, no. 2, p. 228-237. Dostupné na: https://doi.org/10.2174/2213337207999201123195958.
    LI, Wenze - LIU, Jia - LI, Lin - HU, Li Hong - SU, Zhong Min - CHEN, Guan Hua. Machine learning corrections for DFT noncovalent interactions. In Springer Series in Materials Science, 2021-01-01, 284, pp. 183-212. ISSN 0933033X. Dostupné na: https://doi.org/10.1007/978-3-030-18778-1_10.
    CategoryADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted)
    Category of document (from 2022)V3 - Vedecký výstup publikačnej činnosti z časopisu
    Type of documentčlánok
    Year2013
    Registered inWOS
    Registered inSCOPUS
    Registered inCCC
    DOI 10.1002/cphc.201200850
    article

    article

    rokCCIFIF Q (best)JCR Av Jour IF PercSJRSJR Q (best)CiteScore
    A
    rok vydaniarok metrikyIFIF Q (best)SJRSJR Q (best)
    201320123.349Q11.769Q1
Number of the records: 1  

  This site uses cookies to make them easier to browse. Learn more about how we use cookies.