☰

Robert Izsák - Publications

Affiliations: 
 
Tree Info Similar researchers PubMed Report error

35 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Izsák R, Ivanov AV, Blunt NS, Holzmann N, Neese F. Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of Chemical Theory and Computation. PMID 37022051 DOI: 10.1021/acs.jctc.3c00122  0.464
2022 Izsák R, Riplinger C, Blunt NS, de Souza B, Holzmann N, Crawford O, Camps J, Neese F, Schopf P. Quantum computing in pharma: A multilayer embedding approach for near future applications. Journal of Computational Chemistry. PMID 35789492 DOI: 10.1002/jcc.26958  0.394
2021 Helmich-Paris B, de Souza B, Neese F, Izsák R. An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics. 155: 104109. PMID 34525816 DOI: 10.1063/5.0058766  0.482
2021 Berraud-Pache R, Santamaría-Aranda E, de Souza B, Bistoni G, Neese F, Sampedro D, Izsák R. Redesigning donor-acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science. 12: 2916-2924. PMID 34164058 DOI: 10.1039/d0sc06575g  0.423
2021 Ghosh S, Neese F, Izsák R, Bistoni G. Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy. Journal of Chemical Theory and Computation. PMID 34037397 DOI: 10.1021/acs.jctc.1c00005  0.631
2020 Sirohiwal A, Berraud-Pache R, Neese F, Izsák R, Pantazis DA. Accurate Computation of the Absorption Spectrum of Chlorophyll with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry. B. PMID 32930590 DOI: 10.1021/Acs.Jpcb.0C05761  0.769
2020 Kozma B, Tajti A, Demoulin B, Izsák R, Nooijen M, Szalay PG. A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods. Journal of Chemical Theory and Computation. 16: 4213-4225. PMID 32502351 DOI: 10.1021/Acs.Jctc.0C00154  0.303
2019 Berraud-Pache R, Neese F, Bistoni G, Izsák R. Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method. Journal of Chemical Theory and Computation. PMID 31765141 DOI: 10.1021/Acs.Jctc.9B00559  0.55
2019 Berraud-Pache R, Neese F, Bistoni G, Izsak R. Computational Design of Near-Infrared Fluorescent Organic Dyes Using An Accurate New Wavefunction Approach. The Journal of Physical Chemistry Letters. PMID 31386375 DOI: 10.1021/Acs.Jpclett.9B02240  0.423
2019 Dittmer A, Izsák R, Neese F, Maganas D. Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic Chemistry. PMID 31240911 DOI: 10.1021/Acs.Inorgchem.9B00994  0.578
2019 de Souza B, Farias G, Neese F, Izsák R. Efficient simulation of overtones and combination bands in resonant Raman spectra. The Journal of Chemical Physics. 150: 214102. PMID 31176338 DOI: 10.1063/1.5099247  0.46
2019 Dutta AK, Saitow M, Demoulin B, Neese F, Izsák R. A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states. The Journal of Chemical Physics. 150: 164123. PMID 31042911 DOI: 10.1063/1.5089637  0.71
2019 Haldar S, Riplinger C, Demoulin B, Neese F, Izsak R, Dutta AK. A Multi-layer approach to IP-EOM-DLPNO-CCSD Method: Theory, Implementation and Application. Journal of Chemical Theory and Computation. PMID 30860835 DOI: 10.1021/Acs.Jctc.8B01263  0.653
2019 de Souza B, Farias G, Neese F, Izsak R. Predicting phosphorescence rates of light organic molecules using TD-DFT and the path integral approach to dynamics. Journal of Chemical Theory and Computation. PMID 30721046 DOI: 10.1021/Acs.Jctc.8B00841  0.518
2018 Schulz CE, Dutta AK, Izsák R, Pantazis DA. Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones. Journal of Computational Chemistry. PMID 30281169 DOI: 10.1002/Jcc.25570  0.64
2018 Sen A, de Souza B, Huntington LMJ, Krupička M, Neese F, Izsák R. An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials. The Journal of Chemical Physics. 149: 114108. PMID 30243273 DOI: 10.1063/1.5048688  0.515
2018 Dutta AK, Saitow M, Riplinger C, Neese F, Izsák R. A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics. 148: 244101. PMID 29960325 DOI: 10.1063/1.5029470  0.702
2018 de Souza B, Neese F, Izsák R. On the theoretical prediction of fluorescence rates from first principles using the path integral approach. The Journal of Chemical Physics. 148: 034104. PMID 29352790 DOI: 10.1063/1.5010895  0.517
2018 Stoychev GL, Auer AA, Izsak R, Neese F. Self-consistent field calculation of nuclear magnetic resonance chemical shielding constants using gauge-including atomic orbitals and approximate two-electron integrals. Journal of Chemical Theory and Computation. PMID 29301077 DOI: 10.1021/Acs.Jctc.7B01006  0.504
2017 Dutta AK, Nooijen M, Neese F, Izsák R. Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation. PMID 29206453 DOI: 10.1021/Acs.Jctc.7B00802  0.681
2017 Huntington LMJ, Krupička M, Neese F, Izsák R. Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems. The Journal of Chemical Physics. 147: 174104. PMID 29117690 DOI: 10.1063/1.5001320  0.545
2017 Dutta AK, Neese F, Izsák R. A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism. The Journal of Chemical Physics. 146: 214111. PMID 28595413 DOI: 10.1063/1.4984618  0.695
2017 Dutta AK, Nooijen M, Neese F, Izsák R. Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of Chemical Physics. 146: 074103. PMID 28228040 DOI: 10.1063/1.4976130  0.674
2016 Dutta AK, Neese F, Izsák R. Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics. 145: 034102. PMID 27448869 DOI: 10.1063/1.4958734  0.712
2016 Dutta AK, Neese F, Izsák R. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation. The Journal of Chemical Physics. 144: 034102. PMID 26801015 DOI: 10.1063/1.4939844  0.713
2014 Merlot P, Izsák R, Borgoo A, Kjærgaard T, Helgaker T, Reine S. Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution. The Journal of Chemical Physics. 141: 094104. PMID 25194361 DOI: 10.1063/1.4894267  0.309
2014 Izsák R, Neese F, Klopper W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space. The Journal of Chemical Physics. 139: 094111. PMID 24028106 DOI: 10.1063/1.4819264  0.446
2013 Pandelia ME, Bykov D, Izsak R, Infossi P, Giudici-Orticoni MT, Bill E, Neese F, Lubitz W. Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O2-tolerant [NiFe] hydrogenases. Proceedings of the National Academy of Sciences of the United States of America. 110: E2539. PMID 24003456 DOI: 10.1073/Pnas.1306038110  0.384
2013 Pandelia ME, Bykov D, Izsak R, Infossi P, Giudici-Orticoni MT, Bill E, Neese F, Lubitz W. Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mossbauer and EPR spectroscopy. Proceedings of the National Academy of Sciences of the United States of America. 110: 483-8. PMID 23267108 DOI: 10.1073/Pnas.1202575110  0.423
2012 Izsák R, Neese F. An overlap fitted chain of spheres exchange method. The Journal of Chemical Physics. 135: 144105. PMID 22010696 DOI: 10.1063/1.3646921  0.467
2011 Fiser B, Szori M, Jójárt B, Izsák R, Csizmadia IG, Viskolcz B. Antioxidant potential of glutathione: a theoretical study. The Journal of Physical Chemistry. B. 115: 11269-77. PMID 21853966 DOI: 10.1021/Jp2049525  0.659
2011 Szori M, Jójárt B, Izsák R, Szori K, Csizmadia IG, Viskolcz B. Chemical evolution of biomolecule building blocks. Can thermodynamics explain the accumulation of glycine in the prebiotic ocean? Physical Chemistry Chemical Physics : Pccp. 13: 7449-58. PMID 21431107 DOI: 10.1039/C0Cp02687E  0.636
2011 Jójárt B, Szori M, Izsák R, Marsi I, László A, Csizmadia IG, Viskolcz B. The effect of a Pro²⁸Thr point mutation on the local structure and stability of human galactokinase enzyme-a theoretical study. Journal of Molecular Modeling. 17: 2639-49. PMID 21264483 DOI: 10.1007/S00894-011-0958-Y  0.637
2009 Izsák R, Szőri M, Knowles PJ, Viskolcz B. High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene. Journal of Chemical Theory and Computation. 5: 2313-21. PMID 26616616 DOI: 10.1021/Ct900133V  0.678
2006 Law JM, Szori M, Izsak R, Penke B, Csizmadia IG, Viskolcz B. Folded and unfolded conformations of the omega-3 polyunsaturated fatty acid family: ch(3)ch(2)[ch=chch(2)](b)[ch(2)](m)cooh: first principles study. The Journal of Physical Chemistry. A. 110: 6100-11. PMID 16671681 DOI: 10.1021/Jp058215O  0.631
Show low-probability matches.