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ReSpect: Relativistic spectroscopy DFT program package
Názov ReSpect: Relativistic spectroscopy DFT program package Autor Repiský Michal Spoluautori Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV ORCID Kádek Marius Konečný Lukáš Ekström Ulf Malkin Elena Kaupp Martin Ruud Kenneth Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Malkin Vladimír 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Zdroj.dok. Journal of Chemical Physics. Vol. 152, no. 18 (2020), p. 184101-1-184101-36 Jazyk dok. eng - angličtina Krajina US - Spojené štáty Druh dok. rozpis článkov z periodík (rbx) Ohlasy SHERRILL, C. David - MANOLOPOULOS, David E. - MARTINEZ, Todd J. - MICHAELIDES, Angelos. Electronic structure software. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2020, vol. 153, no. 7, pp. Dostupné na: https://doi.org/10.1063/5.0023185. ILIAS, M. - PERSHINA, V. Carbonyl compounds of Rh, Ir, and Mt: electronic structure, bonding and volatility. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2020, vol. 22, no. 33, pp. 18681-18694. Dostupné na: https://doi.org/10.1039/d0cp02118k. PINO-RIOS, Ricardo - VASQUEZ-ESPINAL, Alejandro - ALVAREZ-THON, Luis - TIZNADO, William. Relativistic effects on the aromaticity of E3M3H3 (E = C-Pb; M = N-Bi) benzene analogues. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2020, vol. 22, no. 40, pp. 22973-22978. Dostupné na: https://doi.org/10.1039/d0cp04446f. CREUTZBERG, Joel - HEDEGARD, Erik Donovan. Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2020, vol. 22, no. 46, pp. 27013-27023. Dostupné na: https://doi.org/10.1039/d0cp05143h. HARDING, R. D. - PALLADA, S. - CROESE, J. - ANTUSEK, A. - BARANOWSKI, M. - BISSELL, M. L. - CERATO, L. - DZIUBINSKA-KUHN, K. M. - GINS, W. - GUSTAFSSON, F. P. - JAVAJI, A. - JOLIVET, R. B. - KANELLAKOPOULOS, A. - KARG, B. - KEMPKA, M. - KOCMAN, V - KOZAK, M. - KULESZ, K. - FLORES, M. Madura - NEYENS, G. - PIETRZYK, R. - PLAVEC, J. - POMORSKI, M. - SKRZYPCZAK, A. - WAGENKNECHT, P. - WIENHOLTZ, F. - WOLAK, J. - XU, Z. - ZAKOUCKY, D. - KOWALSKA, M. Magnetic Moments of Short-Lived Nuclei with Part-per-Million Accuracy: Toward Novel Applications of beta-Detected NMR in Physics, Chemistry, and Biology. In PHYSICAL REVIEW X. ISSN 2160-3308, 2020, vol. 10, no. 4, pp. Dostupné na: https://doi.org/10.1103/PhysRevX.10.041061. ALKORTA, Ibon - CLARAMUNT, Rosa M. - SANZ, Dionisia - ELGUERO, Jose - HOLZER, Wolfgang. A C-13 chemical shifts study of iodopyrazoles: experimental results and relativistic and non-relativistic calculations. In STRUCTURAL CHEMISTRY. ISSN 1040-0400, 2021, vol. 32, no. 3, pp. 925-937. Dostupné na: https://doi.org/10.1007/s11224-021-01755-5. HALBERT, Loic - VIDAL, Marta L. - SHEE, Avijit - CORIANI, Sonia - GOMES, Andre Severo Pereira. Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac-Coulomb(-Gaunt) Hamiltonian. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2021, vol. 17, no. 6, pp. 3583-3598. Dostupné na: https://doi.org/10.1021/acs.jctc.0c01203. MELL, Bernd - RUST, Joerg - LEHMANN, Christian W. - BERGER, Raphael J. F. - OTTE, Daniela - ERTL, Martin - MONKOWIUS, Uwe - MOHR, Fabian. Arylamidoethyl-Functionalized Imidazolium Salts: Precursors for Dianionic [C,N,C](2-) Carbene Ligands at a Platinum Center. In ORGANOMETALLICS. ISSN 0276-7333, 2021, vol. 40, no. 7, pp. 890-898. Dostupné na: https://doi.org/10.1021/acs.organomet.1c00013. SUN, Shichao - STETINA, Torin F. - ZHANG, Tianyuan - HU, Hang - VALEEV, Edward F. - SUN, Qiming - LI, Xiaosong. Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor Representation. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2021, vol. 17, no. 6, pp. 3388-3402. Dostupné na: https://doi.org/10.1021/acs.jctc.1c00137. FRANZKE, Yannick J. - MACK, Fabian - WEIGEND, Florian. NMR Indirect Spin-Spin Coupling Constants in a Modern QuasiRelativistic Density Functional Framework. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2021, vol. 17, no. 7, pp. 3974-3994. Dostupné na: https://doi.org/10.1021/acs.jctc.1c00167. NAKAI, Hiromi. Development of Linear-Scaling Relativistic Quantum Chemistry Covering the Periodic Table. In BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN. ISSN 0009-2673, 2021, vol. 94, no. 6, pp. 1664-1681. Dostupné na: https://doi.org/10.1246/bcsj.20210091. VELASQUEZ, Angie - CHAMORRO, Yuly - MALDONADO, Alejandro - AUCAR, Gustavo - RESTREPO, Albeiro. Microsolvation of Sr2+, Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, 2021, vol. 121, no. 18, pp. Dostupné na: https://doi.org/10.1002/qua.26753. GARBACZ, Piotr - VAARA, Juha. Direct enantiomeric discrimination through antisymmetric hyperfine coupling. In CHEMICAL COMMUNICATIONS. ISSN 1359-7345, 2021, vol. 57, no. 67, pp. 8264-8267. Dostupné na: https://doi.org/10.1039/d1cc02579a. DESMARAIS, Jacques K. - ERBA, Alessandro - FLAMENT, Jean-Pierre - KIRTMAN, Bernard. Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2021, vol. 17, no. 8, pp. 4712-4732. Dostupné na: https://doi.org/10.1021/acs.jctc.1c00460. SUNDHOLM, Dage - DIMITROVA, Maria - BERGER, Raphael J. F. Current density and molecular magnetic properties. In CHEMICAL COMMUNICATIONS. ISSN 1359-7345, 2021, vol. 57, no. 93, pp. 12362-12378. Dostupné na: https://doi.org/10.1039/d1cc03350f. MATTIAT, Johann - LUBER, Sandra. Recent Progress in the Simulation of Chiral Systems with Real Time Propagation Methods. In HELVETICA CHIMICA ACTA. ISSN 0018-019X, 2021, vol. 104, no. 12, pp. Dostupné na: https://doi.org/10.1002/hlca.202100154. LIU, Wenjian. Relativistic quantum chemistry: Today and tomorrow. In Scientia Sinica Chimica. ISSN 16747224, 2020-10-22, 50, 11, pp. 1672-1696. Dostupné na: https://doi.org/10.1360/SSC-2020-0120. RUSAKOVA, Irina L. - RUSAKOV, Yuriy Yu. Quantum chemical calculations of sup77/supSe and sup125/supTe nuclear magnetic resonance spectral parameters and their structural applications. In Magnetic Resonance in Chemistry. ISSN 07491581, 2021-04-01, 59, 4, pp. 359-407. Dostupné na: https://doi.org/10.1002/mrc.5111. RZEPIELA, K. - KAMINSKY, J. - BUCZEK, A. - BRODA, M.A. - KUPKA, T. Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements?. In MOLECULES. DEC 2022, vol. 27, no. 23. Dostupné na: https://doi.org/10.3390/molecules27238230. HOLZER, C. - FRANZKE, Y.J. - PAUSCH, A. Current density functional framework for spin-orbit coupling. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, NOV 28 2022, vol. 157, no. 20. Dostupné na: https://doi.org/10.1063/5.0122394. CUYACOT, B.R. - BADRI, Z. - GHOSH, A. - FOROUTAN-NEJAD, C. Metallaaromaticity - a protean world. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, NOV 23 2022, vol. 24, no. 45, p. 27957-27963. Dostupné na: https://doi.org/10.1039/d2cp04846a. CRITTENDEN, D.L. A new double-reference correction scheme for accurate and efficient computation of NMR chemical shieldings. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, NOV 18 2022, vol. 24, no. 44, p. 27055-27063. Dostupné na: https://doi.org/10.1039/d2cp03992c. MATTIAT, J. - LUBER, S. Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, SEP 13 2022, vol. 18, no. 9, p. 5513-5526. Dostupné na: https://doi.org/10.1021/acs.jctc.2c00644. DELGADO, G.Y.S. - FERREIRA, F.H.D. - PASCHOAL, D.F.S. - DOS SANTOS, H.F. The role of tridentate ligands on the redox stability of anticancer gold (III) complexes. In JOURNAL OF INORGANIC BIOCHEMISTRY. ISSN 0162-0134, NOV 2022, vol. 236. Dostupné na: https://doi.org/10.1016/j.jinorgbio.2022.111970. ANDRADE, T.F.C.B.D. - SANTOS, H.F.D. - GUERRA, C.F. - PASCHOAL, D.F.S. Computational Prediction of Tc-99 NMR Chemical Shifts in Technetium Complexes with Radiopharmaceutical Applications. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, AUG 18 2022, vol. 126, no. 32, p. 5434-5448. Dostupné na: https://doi.org/10.1021/acs.jpca.2c01617. SUN, S.C. - EHRMAN, J. - SUN, Q.M. - LI, X.S. Efficient evaluation of the Breit operator in the Pauli spinor basis. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, AUG 14 2022, vol. 157, no. 6. Dostupné na: https://doi.org/10.1063/5.0098828. YEH, C.N. - SHEE, A. - SUN, Q.M. - GULL, E. - ZGID, D. Relativistic self-consistent GW: Exact two-component formalism with one-electron approximation for solids. In PHYSICAL REVIEW B. ISSN 2469-9950, AUG 11 2022, vol. 106, no. 8. Dostupné na: https://doi.org/10.1103/PhysRevB.106.085121. OTLYOTOV, A.A. - MINENKOV, Y. - ZAITSAU, D.H. - ZHERIKOVA, K.V. - VEREVKIN, S.P. "In Vitro" and "In Vivo" Diagnostic Check for the Thermochemistry of Metal-Organic Compounds. In INORGANIC CHEMISTRY. ISSN 0020-1669, JUL 18 2022, vol. 61, no. 28, p. 10743-10755. Dostupné na: https://doi.org/10.1021/acs.inorgchem.2c00959. YUAN, X. - VISSCHER, L. - GOMES, A.S.P. Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, JUN 14 2022, vol. 156, no. 22. Dostupné na: https://doi.org/10.1063/5.0087243. CREUTZBERG, J. - HEDEGåRD, E.D. Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, MAY 13 2022, vol. 18, no. 6, p. 3671-3686. Dostupné na: https://doi.org/10.1021/acs.jctc.1c01249. LINO, J.B.D. - GONçALVES, M.A. - SAUER, S.P.A. - RAMALHO, T.C. Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits. In MAGNETOCHEMISTRY. MAY 2022, vol. 8, no. 5. Dostupné na: https://doi.org/10.3390/rnagnetochernistry8050047. FRANZKE, Y.J. - YU, J.M. Quasi-Relativistic Calculation of EPR ig/i Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, APR 12 2022, vol. 18, no. 4, p. 2246-2266. Dostupné na: https://doi.org/10.1021/acs.jctc.1c01175. KESHAVARZ, F. - KADEK, M. - BARBIELLINI, B. - BANSIL, A. Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries. In CONDENSED MATTER. ISSN 2410-3896, MAR 2022, vol. 7, no. 1. Dostupné na: https://doi.org/10.3390/condmat7010008. DE SANTIS, M. - VALLET, V. - GOMES, A.S.P. Environment Effects on X-Ray Absorption Spectra With Quantum Embedded Real-Time Time-Dependent Density Functional Theory Approaches. In FRONTIERS IN CHEMISTRY. ISSN 2296-2646, FEB 28 2022, vol. 10. Dostupné na: https://doi.org/10.3389/fchem.2022.823246. FRANZKE, Y.J. - YU, J.M. Hyperfine Coupling Constants in Local Exact Two-Component Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, JAN 11 2022, vol. 18, no. 1, p. 323-343. Dostupné na: https://doi.org/10.1021/acs.jctc.1c01027. IIJIMA, T. - ABE, T. - DEGUCHI, K. - OHKI, S. - TANSHO, M. Solid-State SUP207/SUPPb NMR Spectroscopy and Relativistic Quantum Chemical Calculations of Red Pigments: Identification in Cultural Heritage Materials. In APPLIED MAGNETIC RESONANCE. ISSN 0937-9347, FEB 2022, vol. 53, no. 2, p. 371-385. Dostupné na: https://doi.org/10.1007/s00723-021-01449-5. POLUKEEV, A.V. - CAPELLI, S.C. - WENDT, O.F. Unravelling strong temperature-dependence of JsubHD/sub in transition metal hydrides: solvation and non-covalent interactions versus temperature-elastic H-H bonds. In CHEMICAL SCIENCE. ISSN 2041-6520, NOV 8 2023, vol. 14, no. 43, p. 12308-12320. Dostupné na: https://doi.org/10.1039/d3sc04197b. BISWAS, R. - CHEN, Y.H. - VELA, J. - ROSSINI, A.J. Relativistic DFT Calculations of Cadmium and Selenium Solid-State NMR Spectra of CdSe Nanocrystal Surfaces. In ACS OMEGA. ISSN 2470-1343, NOV 6 2023, vol. 8, no. 46, p. 44362-44371. Dostupné na: https://doi.org/10.1021/acsomega.3c07680. ESPINOSA, K.J.R. - KANANENKA, A.A. - RUSAKOV, A.A. Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, NOV 2 2023, vol. 19, no. 22, p. 7998-8012. Dostupné na: https://doi.org/10.1021/acs.jctc.3c00826. BANERJEE, S. - ZHANG, T.Y. - DYALL, K.G. - LI, X.S. 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Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, APR 11 2023, vol. 19, no. 7, p. 2010-2028. Dostupné na: https://doi.org/10.1021/acs.jctc.2c01248. CASTRO, A.C. - CASCELLA, M. - PERUTZ, R.N. - RAYNAUD, C. - EISENSTEIN, O. Solid-State SUP19/SUPF NMR Chemical Shift in Square-Planar Nickel-Fluoride Complexes Linked by Halogen Bonds. In INORGANIC CHEMISTRY. ISSN 0020-1669, MAR 27 2023, vol. 62, no. 12, p. 4835-4846. Dostupné na: https://doi.org/10.1021/acs.inorgchem.2c04063. OLEYNICHENKO, A.V. - ZAITSEVSKII, A. - MOSYAGIN, N.S. - PETROV, A.N. - ELIAV, E. - TITOV, A.V. LIBGRPP: A Library for the Evaluation of Molecular Integrals of the Generalized Relativistic Pseudopotential Operator over Gaussian Functions. In SYMMETRY-BASEL. JAN 2023, vol. 15, no. 1. Dostupné na: https://doi.org/10.3390/sym15010197. LIU, W.J. Perspective: Simultaneous treatment of relativity, correlation, and QED. In WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. ISSN 1759-0876, JUL 2023, vol. 13, no. 4. Dostupné na: https://doi.org/10.1002/wcms.1652. OLEJNICZAK, Malgorzata - VALLET, Valérie - GOMES, André S.P. Modeling Environment Effects on Heavy-Element Compounds. In Comprehensive Computational Chemistry, First Edition: Volume 1-4, 2023-01-01, 3, pp. V3-129. Dostupné na: https://doi.org/10.1016/B978-0-12-821978-2.00099-4. HILLA, Perttu - VAARA, Juha. NMR chemical shift of confined sup129/supXe: coordination number, paramagnetic channels and molecular dynamics in a cryptophane-A biosensor. In Physical Chemistry Chemical Physics, 2023-08-07, 25, 34, pp. 22719-22733. ISSN 14639076. Dostupné na: https://doi.org/10.1039/d3cp02695g. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2020 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1063/5.0005094 
článok
Názov súboru Prístup Veľkosť Stiahnuté Typ Licence ReSpect_ Relativistic spectroscopy DFT program package.pdf Neprístupný/archív 4.9 MB 3 Vydavateľská verzia 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) 2020 2019 2.991 Q2 1.047 Q1
Počet záznamov: 1