| Year |
Citation |
Score |
| 2024 |
Tang D, Ketkaew R, Luber S. Machine Learning Interatomic Potentials for Catalysis. Chemistry (Weinheim An Der Bergstrasse, Germany). e202401148. PMID 39109600 DOI: 10.1002/chem.202401148 |
0.764 |
|
| 2023 |
Plainpan N, Ketkaew R, Luber S, Sivula K. Enabling Direct Photoelectrochemical H₂ Production using Alternative Oxidation Reactions on WO₃. Chimia. 77: 110-115. PMID 38047812 DOI: 10.2533/chimia.2023.110 |
0.755 |
|
| 2023 |
Han R, Luber S, Li Manni G. Magnetic Interactions in a [Co(II)Er(III)(OR)] Model Cubane through Forefront Multiconfigurational Methods. Journal of Chemical Theory and Computation. PMID 37126736 DOI: 10.1021/acs.jctc.2c01318 |
0.762 |
|
| 2023 |
Han R, Mattiat J, Luber S. Automatic purpose-driven basis set truncation for time-dependent Hartree-Fock and density-functional theory. Nature Communications. 14: 106. PMID 36609507 DOI: 10.1038/s41467-022-35694-4 |
0.775 |
|
| 2022 |
Han R, Rodríguez-Mayorga M, Luber S. Corrections to "A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds". Journal of Chemical Theory and Computation. 19: 373. PMID 36472930 DOI: 10.1021/acs.jctc.2c01110 |
0.765 |
|
| 2022 |
Ketkaew R, Luber S. DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space. Journal of Chemical Information and Modeling. 62: 6352-6364. PMID 36445176 DOI: 10.1021/acs.jcim.2c00883 |
0.766 |
|
| 2022 |
Ketkaew R, Creazzo F, Luber S. Correction to "Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space". The Journal of Physical Chemistry Letters. 10810. PMID 36378278 DOI: 10.1021/acs.jpclett.2c03379 |
0.755 |
|
| 2022 |
Weder N, Grundmann NS, Probst B, Blacque O, Ketkaew R, Creazzo F, Luber S, Alberto R. Two Novel Dinuclear Cobalt Polypyridyl Complexes in Electro- and Photocatalysis for Hydrogen Production: Cooperativity increases Performance. Chemsuschem. PMID 35765252 DOI: 10.1002/cssc.202201049 |
0.736 |
|
| 2022 |
Ketkaew R, Creazzo F, Luber S. Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space. The Journal of Physical Chemistry Letters. 13: 1797-1805. PMID 35171614 DOI: 10.1021/acs.jpclett.1c04004 |
0.767 |
|
| 2022 |
Han R, Ketkaew R, Luber S. A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra. The Journal of Physical Chemistry. A. 126: 801-812. PMID 35133168 DOI: 10.1021/acs.jpca.1c10417 |
0.746 |
|
| 2021 |
Ketkaew R, Creazzo F, Luber S. Closer Look at Inverse Electron Demand Diels-Alder and Nucleophilic Addition Reactions on -Tetrazines Using Enhanced Sampling Methods. Topics in Catalysis. 65: 1-17. PMID 35153451 DOI: 10.1007/s11244-021-01516-y |
0.75 |
|
| 2021 |
Schilling M, Ketkaew R, Luber S. How Molecular Dynamics Can Change the Understanding on Transition Metal Catalysed Water Oxidation. Chimia. 75: 195-201. PMID 33766202 DOI: 10.2533/chimia.2021.195 |
0.768 |
|
| 2021 |
Han R, Rodríguez-Mayorga M, Luber S. A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds. Journal of Chemical Theory and Computation. PMID 33395282 DOI: 10.1021/acs.jctc.0c00898 |
0.783 |
|
| 2020 |
Mališ M, Luber S. Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase Systems. Journal of Chemical Theory and Computation. PMID 32602729 DOI: 10.1021/Acs.Jctc.0C00372 |
0.34 |
|
| 2020 |
Han R, Luber S. Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formation. Journal of Computational Chemistry. PMID 32289192 DOI: 10.1002/Jcc.26201 |
0.762 |
|
| 2020 |
Schilling M, Cunha RA, Luber S. Zooming in on the O-O Bond Formation-An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques. Journal of Chemical Theory and Computation. PMID 32207933 DOI: 10.1021/Acs.Jctc.9B01207 |
0.359 |
|
| 2020 |
Han R, Luber S. Trajectory-based machine learning method and its application to molecular dynamics Molecular Physics. 118: e1788189. DOI: 10.1080/00268976.2020.1788189 |
0.769 |
|
| 2020 |
Schilling M, Cunha RA, Luber S. Enhanced Ab Initio Molecular Dynamics Exploration Unveils the Complex Role of Different Intramolecular Bases on the Water Nucleophilic Attack Mechanism Acs Catalysis. 10: 7657-7667. DOI: 10.1021/Acscatal.0C01422 |
0.329 |
|
| 2019 |
Mattiat J, Luber S. Vibrational (resonance) Raman optical activity with real time time dependent density functional theory. The Journal of Chemical Physics. 151: 234110. PMID 31864258 DOI: 10.1063/1.5132294 |
0.353 |
|
| 2019 |
Song F, Al-Ameed K, Schilling M, Fox T, Luber S, Patzke GR. Mechanistically Driven Control over Cubane Oxo Cluster Catalysts. Journal of the American Chemical Society. PMID 31120246 DOI: 10.1021/Jacs.9B01356 |
0.324 |
|
| 2019 |
Luber S. Recent progress in computational exploration and design of functional materials Computational Materials Science. 161: 127-134. DOI: 10.1016/J.Commatsci.2019.01.040 |
0.372 |
|
| 2019 |
Han R, Rempfer K, Zhang M, Dobbek H, Zouni A, Dau H, Luber S. Investigating the Structure and Dynamics of Apo‐Photosystem II Chemcatchem. 11: 4072-4080. DOI: 10.1002/Cctc.201900351 |
0.742 |
|
| 2018 |
Luber S. Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity. Physical Chemistry Chemical Physics : Pccp. 20: 28751-28758. PMID 30412216 DOI: 10.1039/C8Cp05880F |
0.378 |
|
| 2018 |
Mattiat J, Luber S. Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation. The Journal of Chemical Physics. 149: 174108. PMID 30409007 DOI: 10.1063/1.5051250 |
0.358 |
|
| 2018 |
Luber S. Advancing Computational Approaches for Study and Design in Catalysis. Chimia. 72: 508-513. PMID 30158014 DOI: 10.2533/Chimia.2018.508 |
0.344 |
|
| 2018 |
Luber S. Dynamic Methods for Vibrational Spectroscopy. Chimia. 72: 328-332. PMID 29789071 DOI: 10.2533/Chimia.2018.328 |
0.377 |
|
| 2018 |
Schilling M, Böhler M, Luber S. Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts. Dalton Transactions (Cambridge, England : 2003). 47: 10480-10490. PMID 29780997 DOI: 10.1039/C8Dt01209A |
0.315 |
|
| 2018 |
Schilling M, Luber S. Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges. Frontiers in Chemistry. 6: 100. PMID 29721491 DOI: 10.3389/Fchem.2018.00100 |
0.331 |
|
| 2018 |
Busch M, Fabrizio A, Luber S, Hutter J, Corminboeuf C. Exploring the Limitation of Molecular Water Oxidation Catalysts The Journal of Physical Chemistry C. 122: 12404-12412. DOI: 10.1021/Acs.Jpcc.8B03935 |
0.344 |
|
| 2017 |
Song F, Moré R, Schilling M, Smolentsev G, Azzaroli N, Fox T, Luber S, Patzke GR. {Co4O4} and {CoxNi4-xO4} Cubane Water Oxidation Catalysts as Surface Cut-Outs of Cobalt Oxides. Journal of the American Chemical Society. PMID 28953394 DOI: 10.1021/Jacs.7B07361 |
0.334 |
|
| 2017 |
Schilling M, Hodel FH, Luber S. Discovery of Open Cubane Core Structures for Biomimetic LnCo (OR) Water Oxidation Catalysts. Chemsuschem. 10: 4561-4569. PMID 28941193 DOI: 10.1002/Cssc.201701527 |
0.324 |
|
| 2017 |
Hodel FH, Deglmann P, Luber S. Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods. Journal of Chemical Theory and Computation. 13: 3348-3358. PMID 28609105 DOI: 10.1021/Acs.Jctc.7B00214 |
0.394 |
|
| 2017 |
Hodel FH, Luber S. Dehydrogenation Free Energy of Co(aq) from Density Functional Theory-Based Molecular Dynamics. Journal of Chemical Theory and Computation. 13: 974-981. PMID 28225613 DOI: 10.1021/Acs.Jctc.6B01077 |
0.397 |
|
| 2017 |
Luber S. Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics. Journal of Chemical Theory and Computation. 13: 1254-1262. PMID 28218847 DOI: 10.1021/Acs.Jctc.6B00820 |
0.359 |
|
| 2016 |
Luber S. Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular Dynamics. The Journal of Physical Chemistry Letters. 7: 5183-5187. PMID 27973890 DOI: 10.1021/Acs.Jpclett.6B02530 |
0.329 |
|
| 2016 |
Scherrer D, Schilling M, Luber S, Fox T, Spingler B, Alberto R, Richmond CJ. Ruthenium water oxidation catalysts containing the non-planar tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH2). Dalton Transactions (Cambridge, England : 2003). PMID 27878157 DOI: 10.1039/C6Dt03880H |
0.324 |
|
| 2016 |
Hodel FH, Luber S. Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility Acs Catalysis. 6: 6750-6761. DOI: 10.1021/Acscatal.6B01218 |
0.333 |
|
| 2016 |
Hodel FH, Luber S. What Influences the Water Oxidation Activity of a Bioinspired Molecular CoII4O4 Cubane? An In-Depth Exploration of Catalytic Pathways Acs Catalysis. 6: 1505-1517. DOI: 10.1021/Acscatal.5B02507 |
0.333 |
|
| 2016 |
Schilling M, Patzke GR, Hutter J, Luber S. Computational Investigation and Design of Cobalt Aqua Complexes for Homogeneous Water Oxidation Journal of Physical Chemistry C. 120: 7966-7975. DOI: 10.1021/Acs.Jpcc.6B00712 |
0.569 |
|
| 2015 |
Evangelisti F, Moré R, Hodel F, Luber S, Patzke GR. 3d-4f {Co(II)3Ln(OR)4} Cubanes as Bio-Inspired Water Oxidation Catalysts. Journal of the American Chemical Society. 137: 11076-84. PMID 26266575 DOI: 10.1021/Jacs.5B05831 |
0.331 |
|
| 2015 |
Gurdal Y, Luber S, Hutter J, Iannuzzi M. Non-innocent adsorption of Co-pyrphyrin on rutile(110) Physical Chemistry Chemical Physics. 17: 22846-22854. PMID 26264077 DOI: 10.1039/C5Cp02767E |
0.568 |
|
| 2015 |
Luber S. Exploring Raman optical activity for transition metals: From coordination compounds to solids Biomedical Spectroscopy and Imaging. 4: 255-268. DOI: 10.3233/Bsi-150115 |
0.318 |
|
| 2014 |
Humbert-Droz M, Oulevey P, Lawson Daku LM, Luber S, Hagemann H, Bürgi T. Where does the Raman optical activity of [Rh(en)3](3+) come from? Insight from a combined experimental and theoretical approach. Physical Chemistry Chemical Physics : Pccp. 16: 23260-73. PMID 25259377 DOI: 10.1039/C4Cp02145B |
0.394 |
|
| 2014 |
Luber S, Iannuzzi M, Hutter J. Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane. The Journal of Chemical Physics. 141: 094503. PMID 25194377 DOI: 10.1063/1.4894425 |
0.607 |
|
| 2014 |
Luber S, Leung S, Herrmann C, Du WH, Noodleman L, Batista VS. EXAFS simulation refinement based on broken-symmetry DFT geometries for the Mn(IV)-Fe(III) center of class I RNR from Chlamydia trachomatis. Dalton Transactions (Cambridge, England : 2003). 43: 576-83. PMID 24129440 DOI: 10.1039/C3Dt51563J |
0.664 |
|
| 2014 |
Luber S, Iannuzzi M, Hutter J. Raman spectra from ab initio molecular dynamics and its application to liquid S -methyloxirane Journal of Chemical Physics. 141. DOI: 10.1063/1.4894425 |
0.565 |
|
| 2013 |
Luber S, Adamczyk K, Nibbering ET, Batista VS. Photoinduced proton coupled electron transfer in 2-(2'-hydroxyphenyl)-benzothiazole. The Journal of Physical Chemistry. A. 117: 5269-79. PMID 23718689 DOI: 10.1021/Jp403342W |
0.515 |
|
| 2013 |
Luber S. Solvent effects in calculated vibrational Raman optical activity spectra of α-helices. The Journal of Physical Chemistry. A. 117: 2760-70. PMID 23527877 DOI: 10.1021/Jp400105U |
0.363 |
|
| 2012 |
Weymuth T, Haag MP, Kiewisch K, Luber S, Schenk S, Jacob CR, Herrmann C, Neugebauer J, Reiher M. M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations. Journal of Computational Chemistry. 33: 2186-98. PMID 22718519 DOI: 10.1002/Jcc.23036 |
0.766 |
|
| 2011 |
Rivalta I, Amin M, Luber S, Vassiliev S, Pokhrel R, Umena Y, Kawakami K, Shen JR, Kamiya N, Bruce D, Brudvig GW, Gunner MR, Batista VS. Structural-functional role of chloride in photosystem II. Biochemistry. 50: 6312-5. PMID 21678923 DOI: 10.1021/Bi200685W |
0.465 |
|
| 2011 |
Luber S, Rivalta I, Umena Y, Kawakami K, Shen JR, Kamiya N, Brudvig GW, Batista VS. S1-state model of the O2-evolving complex of photosystem II. Biochemistry. 50: 6308-11. PMID 21678908 DOI: 10.1021/Bi200681Q |
0.493 |
|
| 2011 |
Mohammed OF, Luber S, Batista VS, Nibbering ET. Ultrafast branching of reaction pathways in 2-(2'-hydroxyphenyl)benzothiazole in polar acetonitrile solution. The Journal of Physical Chemistry. A. 115: 7550-8. PMID 21604716 DOI: 10.1021/Jp202277T |
0.508 |
|
| 2010 |
Luber S, Reiher M. Prediction of Raman optical activity spectra of chiral 3-acetylcamphorato-cobalt complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 1876-87. PMID 20486147 DOI: 10.1002/Cphc.201000121 |
0.519 |
|
| 2010 |
Luber S, Neugebauer J, Reiher M. Enhancement and de-enhancement effects in vibrational resonance Raman optical activity. The Journal of Chemical Physics. 132: 044113. PMID 20113025 DOI: 10.1063/1.3300069 |
0.678 |
|
| 2010 |
Luber S, Reiher M. Theoretical Raman optical activity study of the beta domain of rat metallothionein. The Journal of Physical Chemistry. B. 114: 1057-63. PMID 20014759 DOI: 10.1021/Jp909483Q |
0.513 |
|
| 2009 |
Jacob CR, Luber S, Reiher M. Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 13491-508. PMID 19908265 DOI: 10.1002/Chem.200901840 |
0.693 |
|
| 2009 |
Luber S, Reiher M. Intensity-carrying modes in Raman and Raman optical activity spectroscopy. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2049-57. PMID 19582732 DOI: 10.1002/Cphc.200900255 |
0.52 |
|
| 2009 |
Luber S, Reiher M. Calculated Raman optical activity spectra of 1,6-anhydro-beta-D-glucopyranose. The Journal of Physical Chemistry. A. 113: 8268-77. PMID 19569707 DOI: 10.1021/Jp902828R |
0.545 |
|
| 2009 |
Jacob CR, Luber S, Reiher M. Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations. The Journal of Physical Chemistry. B. 113: 6558-73. PMID 19361178 DOI: 10.1021/Jp900354G |
0.689 |
|
| 2009 |
Luber S, Neugebauer J, Reiher M. Intensity tracking for theoretical infrared spectroscopy of large molecules. The Journal of Chemical Physics. 130: 064105. PMID 19222265 DOI: 10.1063/1.3069834 |
0.676 |
|
| 2009 |
Geerke DP, Luber S, Marti KH, Van Gunsteren WF. On the direct calculation of the free energy of quantization for molecular systems in the condensed phase. Journal of Computational Chemistry. 30: 514-23. PMID 18680218 DOI: 10.1002/Jcc.21070 |
0.327 |
|
| 2009 |
Kiewisch K, Luber S, Neugebauer J, Reiher M. Intensity Tracking for Vibrational Spectra of Large Molecules Chimia International Journal For Chemistry. 63: 270-274. DOI: 10.2533/Chimia.2009.270 |
0.539 |
|
| 2009 |
Luber S, Reiher M. Correction to “Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose” The Journal of Physical Chemistry A. 113: 12044-12044. DOI: 10.1021/Jp9092139 |
0.48 |
|
| 2009 |
Luber S, Ondík IM, Reiher M. Electromagnetic fields in relativistic one-particle equations Chemical Physics. 356: 205-218. DOI: 10.1016/J.Chemphys.2008.10.021 |
0.494 |
|
| 2008 |
Jacob CR, Luber S, Reiher M. Calculated Raman optical activity signatures of tryptophan side chains. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2177-80. PMID 18814322 DOI: 10.1002/Cphc.200800448 |
0.665 |
|
| 2008 |
Luber S, Herrmann C, Reiher M. Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra. The Journal of Physical Chemistry. B. 112: 2218-32. PMID 18220381 DOI: 10.1021/Jp0756404 |
0.684 |
|
| 2008 |
Luber S, Reiher M. Raman optical activity spectra of chiral transition metal complexes Chemical Physics. 346: 212-223. DOI: 10.1016/J.Chemphys.2008.01.046 |
0.544 |
|
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