| Year |
Citation |
Score |
| 2023 |
Cabral Tenorio BN, Pedersen J, Barbatti M, Decleva P, Coriani S. Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics. The Journal of Physical Chemistry. A. PMID 38134450 DOI: 10.1021/acs.jpca.3c06386 |
0.34 |
|
| 2023 |
Dalton J, Toldo JM, Allais F, Barbatti M, Stavros VG. Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy. The Journal of Physical Chemistry Letters. 8771-8779. PMID 37738948 DOI: 10.1021/acs.jpclett.3c02134 |
0.326 |
|
| 2023 |
do Casal MT, Toldo JM, Barbatti M, Plasser F. Classification of doubly excited molecular electronic states. Chemical Science. 14: 4012-4026. PMID 37063798 DOI: 10.1039/d2sc06990c |
0.358 |
|
| 2022 |
T do Casal M, Toldo JM, Pinheiro M, Barbatti M. Fewest switches surface hopping with Baeck-An couplings. Open Research Europe. 1: 49. PMID 37645211 DOI: 10.12688/openreseurope.13624.2 |
0.309 |
|
| 2022 |
Abiola TT, Toldo JM, do Casal MT, Flourat AL, Rioux B, Woolley JM, Murdock D, Allais F, Barbatti M, Stavros VG. Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters. Communications Chemistry. 5: 141. PMID 36697608 DOI: 10.1038/s42004-022-00757-6 |
0.397 |
|
| 2022 |
Braun G, Borges I, Aquino AJA, Lischka H, Plasser F, do Monte SA, Ventura E, Mukherjee S, Barbatti M. Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states. The Journal of Chemical Physics. 157: 154305. PMID 36272808 DOI: 10.1063/5.0113908 |
0.624 |
|
| 2022 |
Barbatti M, Bondanza M, Crespo-Otero R, Demoulin B, Dral PO, Granucci G, Kossoski F, Lischka H, Mennucci B, Mukherjee S, Pederzoli M, Persico M, Pinheiro M, Pittner J, Plasser F, et al. Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles. Journal of Chemical Theory and Computation. PMID 36194696 DOI: 10.1021/acs.jctc.2c00804 |
0.515 |
|
| 2022 |
do Casal MT, Toldo JM, Plasser F, Barbatti M. Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion. Physical Chemistry Chemical Physics : Pccp. PMID 36164816 DOI: 10.1039/d2cp03533b |
0.356 |
|
| 2022 |
Polak DW, do Casal MT, Toldo JM, Hu X, Amoruso G, Pomeranc O, Heeney M, Barbatti M, Ashfold MNR, Oliver TAA. Probing the electronic structure and photophysics of thiophene-diketopyrrolopyrrole derivatives in solution. Physical Chemistry Chemical Physics : Pccp. PMID 35993400 DOI: 10.1039/d2cp03238d |
0.365 |
|
| 2022 |
Mansour R, Mukherjee S, Pinheiro M, Noble JA, Jouvet C, Barbatti M. Pre-Dewar structure modulates protonated azaindole photodynamics. Physical Chemistry Chemical Physics : Pccp. PMID 35546500 DOI: 10.1039/d2cp01056a |
0.446 |
|
| 2022 |
Martins JB, de Moura CEV, Goldsztejn G, Travnikova O, Guillemin R, Ismail I, Journel L, Koulentianos D, Barbatti M, Lago AF, Céolin D, Rocco MLM, Püttner R, Piancastelli MN, Simon M, et al. Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy. Physical Chemistry Chemical Physics : Pccp. 24: 8477-8487. PMID 35404373 DOI: 10.1039/d1cp05910f |
0.316 |
|
| 2021 |
Abiola TT, Rioux B, Toldo JM, Alarcan J, Woolley JM, Turner MAP, Coxon DJL, Telles do Casal M, Peyrot C, Mention MM, Buma WJ, Ashfold MNR, Braeuning A, Barbatti M, Stavros VG, et al. Towards developing novel and sustainable molecular light-to-heat converters. Chemical Science. 12: 15239-15252. PMID 34976344 DOI: 10.1039/d1sc05077j |
0.344 |
|
| 2021 |
Toldo JM, do Casal MT, Barbatti M. Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives. The Journal of Physical Chemistry. A. PMID 34151555 DOI: 10.1021/acs.jpca.1c03315 |
0.39 |
|
| 2021 |
C A Valente D, do Casal MT, Barbatti M, Niehaus TA, Aquino AJA, Lischka H, Cardozo TM. Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers. The Journal of Chemical Physics. 154: 044306. PMID 33514084 DOI: 10.1063/5.0033272 |
0.632 |
|
| 2020 |
Kossoski F, Barbatti M. Nonadiabatic dynamics in multidimensional complex potential energy surfaces. Chemical Science. 11: 9827-9835. PMID 34094243 DOI: 10.1039/d0sc04197a |
0.378 |
|
| 2020 |
Xue BX, Barbatti M, Dral PO. Machine Learning for Absorption Cross Sections. The Journal of Physical Chemistry. A. 124: 7199-7210. PMID 32786977 DOI: 10.1021/Acs.Jpca.0C05310 |
0.325 |
|
| 2020 |
Kivala M, Krug M, Wagner M, Schaub TA, Zhang WS, Schüßlbauer CM, Ascherl JDR, Münich PW, Schröder RR, Gröhn F, Dral PO, Barbatti M, Guldi DM. The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes. Angewandte Chemie (International Ed. in English). PMID 32472586 DOI: 10.1002/Anie.202003504 |
0.396 |
|
| 2020 |
Bai S, Mansour R, Stojanović L, Toldo JM, Barbatti M. On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption. Journal of Molecular Modeling. 26: 107. PMID 32318882 DOI: 10.1007/s00894-020-04355-y |
0.302 |
|
| 2020 |
Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I, Brozell SR, Carter EA, Das A, Gidofalvi G, et al. The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. The Journal of Chemical Physics. 152: 134110. PMID 32268762 DOI: 10.1063/1.5144267 |
0.6 |
|
| 2020 |
Siddique F, Barbatti M, Cui ZH, Lischka H, Aquino AJA. Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as Prototype. The Journal of Physical Chemistry. A. PMID 32243162 DOI: 10.1021/Acs.Jpca.0C01900 |
0.639 |
|
| 2020 |
Kossoski F, Barbatti M. Nonadiabatic dynamics in multidimensional complex potential energy surfaces Chemical Science. 11: 9827-9835. DOI: 10.1039/D0Sc04197A |
0.35 |
|
| 2019 |
Kossoski F, Varella MTDN, Barbatti M. On-the-fly dynamics simulations of transient anions. The Journal of Chemical Physics. 151: 224104. PMID 31837663 DOI: 10.1063/1.5130547 |
0.403 |
|
| 2019 |
Zhang TS, Li ZW, Fang Q, Barbatti M, Fang WH, Cui G. Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene. The Journal of Physical Chemistry. A. PMID 31246461 DOI: 10.1021/Acs.Jpca.9B04372 |
0.532 |
|
| 2019 |
Polyak I, Hutton L, Crespo-Otero R, Barbatti M, Knowles PJ. Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping. Journal of Chemical Theory and Computation. PMID 31244132 DOI: 10.1021/Acs.Jctc.9B00396 |
0.492 |
|
| 2019 |
Liu R, Gao X, Barbatti M, Jiang J, Zhang G. Promoting Intersystem Crossing of Fluorescent Molecule via Single Functional Group Modification. The Journal of Physical Chemistry Letters. PMID 30836747 DOI: 10.1021/Acs.Jpclett.9B00286 |
0.381 |
|
| 2019 |
Pereira Rodrigues G, Lopes de Lima TM, de Andrade RB, Ventura E, do Monte SA, Barbatti M. Photoinduced Formation of H-Bonded Ion Pair in HCFC-133a. The Journal of Physical Chemistry. A. PMID 30786711 DOI: 10.1021/Acs.Jpca.8B12482 |
0.408 |
|
| 2019 |
Bai S, Barbatti M. Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings. Journal of Chemical Theory and Computation. 15: 1503-1513. PMID 30735372 DOI: 10.1021/Acs.Jctc.8B00923 |
0.358 |
|
| 2018 |
Cardozo TM, Galliez AP, Borges I, Plasser F, Aquino AJA, Barbatti M, Lischka H. Dynamics of benzene excimer formation from the parallel-displaced dimer. Physical Chemistry Chemical Physics : Pccp. PMID 30570626 DOI: 10.1039/C8Cp06354K |
0.648 |
|
| 2018 |
Dral PO, Barbatti M, Thiel W. Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters. 5660-5663. PMID 30200766 DOI: 10.1021/Acs.Jpclett.8B02469 |
0.451 |
|
| 2018 |
de Medeiros VC, de Andrade RB, Pereira Rodrigues G, Bauerfeldt GF, Ventura E, Barbatti M, do Monte SA. Photochemistry of CFCl: Quenching of Charged Fragments is Caused by Nonadiabatic Effects. Journal of Chemical Theory and Computation. PMID 30080978 DOI: 10.1021/Acs.Jctc.8B00457 |
0.508 |
|
| 2018 |
Lischka H, Nachtigallová D, Aquino AJA, Szalay PG, Plasser F, Machado FBC, Barbatti M. Multireference Approaches for Excited States of Molecules. Chemical Reviews. 118: 7293-7361. PMID 30040389 DOI: 10.1021/Acs.Chemrev.8B00244 |
0.625 |
|
| 2018 |
Bai S, Barbatti M. Mechanism of enhanced triplet decay of thionucleobase by glycosylation and rate-modulating strategies. Physical Chemistry Chemical Physics : Pccp. PMID 29873362 DOI: 10.1039/C8Cp02306A |
0.436 |
|
| 2018 |
Crespo-Otero R, Barbatti M. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics. Chemical Reviews. 118: 7026-7068. PMID 29767966 DOI: 10.1021/Acs.Chemrev.7B00577 |
0.386 |
|
| 2018 |
Rocco MLM, Häming M, de Moura CEV, Barbatti M, Rocha AB, Schöll A, Umbach E. High-Resolution Near-Edge X-ray Absorption Fine Structure Study of Condensed Polyacenes The Journal of Physical Chemistry C. 122: 28692-28701. DOI: 10.1021/Acs.Jpcc.8B08945 |
0.374 |
|
| 2018 |
Tuna D, Spörkel L, Barbatti M, Thiel W. Nonadiabatic dynamics simulations of photoexcited urocanic acid Chemical Physics. 515: 521-534. DOI: 10.1016/J.Chemphys.2018.09.036 |
0.538 |
|
| 2018 |
Mohamadzade A, Bai S, Barbatti M, Ullrich S. Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position Chemical Physics. 515: 572-579. DOI: 10.1016/J.Chemphys.2018.08.011 |
0.488 |
|
| 2018 |
Lischka H, Barbatti M, Siddique F, Das A, Aquino AJ. The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster Chemical Physics. 515: 472-479. DOI: 10.1016/J.Chemphys.2018.07.050 |
0.61 |
|
| 2017 |
Stojanovic L, Aziz SG, Hilal RH, Plasser F, Niehaus TA, Barbatti M. Nonadiabatic dynamics of cycloparaphenylenes with TD-DFTB surface hopping. Journal of Chemical Theory and Computation. PMID 29140693 DOI: 10.1021/Acs.Jctc.7B01000 |
0.518 |
|
| 2017 |
Bai S, Barbatti M. Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization. The Journal of Physical Chemistry Letters. PMID 29058918 DOI: 10.1021/Acs.Jpclett.7B02574 |
0.316 |
|
| 2017 |
Climent C, Barbatti M, Wolf MO, Bardeen CJ, Casanova D. The photophysics of naphthalene dimers controlled by sulfur bridge oxidation. Chemical Science. 8: 4941-4950. PMID 28959417 DOI: 10.1039/C7Sc01285C |
0.41 |
|
| 2017 |
Bai S, Barbatti M. Divide to Conquer: A Kinetic Model for Singlet Oxygen Photosensitization. Journal of Chemical Theory and Computation. PMID 28953379 DOI: 10.1021/Acs.Jctc.7B00619 |
0.362 |
|
| 2017 |
Fazzi D, Barbatti M, Thiel W. Hot and Cold Charge Transfer Mechanisms in Organic Photovoltaics: Insights Into the Excited States of Donor/Acceptor Interfaces. The Journal of Physical Chemistry Letters. PMID 28903560 DOI: 10.1021/Acs.Jpclett.7B02144 |
0.451 |
|
| 2017 |
Toldo JM, Barbatti M, Gonçalves PFB. A three-state model for the photo-Fries rearrangement. Physical Chemistry Chemical Physics : Pccp. 19: 19103-19108. PMID 28702556 DOI: 10.1039/C7Cp03777E |
0.489 |
|
| 2017 |
Bai S, Barbatti M. On the decay of the triplet state of thionucleobases. Physical Chemistry Chemical Physics : Pccp. PMID 28474025 DOI: 10.1039/C7Cp02050C |
0.442 |
|
| 2017 |
Jankowska J, Barbatti M, Sadlej J, Sobolewski AL. Tailoring the Schiff base photoswitching - a non-adiabatic molecular dynamics study of substituent effect on excited state proton transfer. Physical Chemistry Chemical Physics : Pccp. 19: 5318-5325. PMID 28155934 DOI: 10.1039/C6Cp08545H |
0.549 |
|
| 2016 |
Gao X, Bai S, Fazzi D, Niehaus T, Barbatti M, Thiel W. Evaluation of spin-orbit couplings with linear-response TDDFT, TDA, and TD-DFTB. Journal of Chemical Theory and Computation. PMID 27959528 DOI: 10.1021/Acs.Jctc.6B00915 |
0.333 |
|
| 2016 |
Stojanović L, Bai S, Nagesh J, Izmaylov AF, Crespo-Otero R, Lischka H, Barbatti M. New Insights into the State Trapping of UV-Excited Thymine. Molecules (Basel, Switzerland). 21. PMID 27886099 DOI: 10.3390/Molecules21111603 |
0.68 |
|
| 2016 |
Stojanović L, Alyoubi AO, Aziz SG, Hilal RH, Barbatti M. UV excitations of halons. The Journal of Chemical Physics. 145: 184306. PMID 27846696 DOI: 10.1063/1.4967170 |
0.548 |
|
| 2016 |
Arbelo-González W, Crespo-Otero R, Barbatti M. Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles. Journal of Chemical Theory and Computation. 12: 5037-5049. PMID 27588827 DOI: 10.1021/Acs.Jctc.6B00704 |
0.476 |
|
| 2016 |
Antol I, Glasovac Z, Margetić D, Crespo-Otero R, Barbatti M. Insights on the Auxochromic Properties of the Guanidinium Group. The Journal of Physical Chemistry. A. 120: 7088-100. PMID 27556411 DOI: 10.1021/Acs.Jpca.6B05180 |
0.412 |
|
| 2016 |
Bai S, Barbatti M. Why Replacing Different Oxygen of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing? The Journal of Physical Chemistry. A. PMID 27454198 DOI: 10.1021/Acs.Jpca.6B05110 |
0.401 |
|
| 2016 |
Fazzi D, Barbatti M, Thiel W. Unveiling the role of hot charge-transfer states in molecular aggregates via nonadiabatic dynamics. Journal of the American Chemical Society. PMID 26967020 DOI: 10.1021/Jacs.5B13210 |
0.478 |
|
| 2016 |
de Medeiros VC, de Andrade RB, Leitão EF, Ventura E, Bauerfeldt GF, Barbatti M, do Monte SA. Photochemistry of CH3Cl: Dissociation and CH···Cl Hydrogen Bond Formation. Journal of the American Chemical Society. 138: 272-80. PMID 26653216 DOI: 10.1021/Jacs.5B10573 |
0.322 |
|
| 2016 |
Rodrigues GP, Ventura E, Andrade do Monte S, Barbatti M. UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2 ClCH2 Cl). Journal of Computational Chemistry. 37: 675-83. PMID 26606893 DOI: 10.1002/Jcc.24260 |
0.548 |
|
| 2016 |
Barbatti M, Crespo-Otero R. Surface Hopping Dynamics with DFT Excited States. Topics in Current Chemistry. 368: 415-44. PMID 25707617 DOI: 10.1007/128_2014_605 |
0.483 |
|
| 2015 |
Crespo-Otero R, Kungwan N, Barbatti M. Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer. Chemical Science. 6: 5762-5767. PMID 29861905 DOI: 10.1039/C5Sc01902H |
0.522 |
|
| 2015 |
Mancini DT, Sen K, Barbatti M, Thiel W, Ramalho TC. Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26333875 DOI: 10.1002/Cphc.201500744 |
0.39 |
|
| 2015 |
Barbatti M, Lischka H. Why water makes 2-aminopurine fluorescent? Physical Chemistry Chemical Physics : Pccp. 17: 15452-9. PMID 26009296 DOI: 10.1039/C5Cp01151E |
0.562 |
|
| 2015 |
Fazzi D, Barbatti M, Thiel W. Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics. Physical Chemistry Chemical Physics : Pccp. 17: 7787-99. PMID 25714233 DOI: 10.1039/C5Cp00019J |
0.544 |
|
| 2015 |
Cardozo TM, Aquino AJ, Barbatti M, Borges I, Lischka H. Absorption and fluorescence spectra of poly(p-phenylenevinylene) (PPV) oligomers: an ab initio simulation. The Journal of Physical Chemistry. A. 119: 1787-95. PMID 25415930 DOI: 10.1021/Jp508512S |
0.614 |
|
| 2015 |
Crespo-Otero R, Kungwan N, Barbatti M. Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer Chemical Science. 6: 5762-5767. DOI: 10.1039/c5sc01902h |
0.429 |
|
| 2015 |
Stojanović L, Rodrigues GP, Aziz SG, Hilal RH, Barbatti M. Photochemistry of methyl hypobromite (CH3OBr): excited states and photoabsorption spectrum Rsc Advances. 5: 97003-97015. DOI: 10.1039/C5Ra18578E |
0.372 |
|
| 2015 |
Cardozo TM, Aquino AJA, Barbatti M, Borges I, Lischka H. Absorption and fluorescence spectra of poly(p -phenylenevinylene) (PPV) oligomers: An ab initio simulation Journal of Physical Chemistry A. 119: 1787-1795. DOI: 10.1021/jp508512s |
0.565 |
|
| 2015 |
Barbatti M, Sen K. Effects of different initial condition samplings on photodynamics and spectrum of pyrrole International Journal of Quantum Chemistry. DOI: 10.1002/Qua.25049 |
0.494 |
|
| 2014 |
Plasser F, Crespo-Otero R, Pederzoli M, Pittner J, Lischka H, Barbatti M. Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study. Journal of Chemical Theory and Computation. 10: 1395-405. PMID 26580359 DOI: 10.1021/Ct4011079 |
0.671 |
|
| 2014 |
Pereira Rodrigues G, Ventura E, do Monte SA, Barbatti M. Photochemical deactivation process of HCFC-133a (C2H2F3Cl): a nonadiabatic dynamics study. The Journal of Physical Chemistry. A. 118: 12041-9. PMID 25310281 DOI: 10.1021/Jp507681G |
0.499 |
|
| 2014 |
Antol I, Glasovac Z, Crespo-Otero R, Barbatti M. Guanidine and guanidinium cation in the excited state--theoretical investigation. The Journal of Chemical Physics. 141: 074307. PMID 25149786 DOI: 10.1063/1.4892569 |
0.539 |
|
| 2014 |
Crespo-Otero R, Mardykov A, Sanchez-Garcia E, Sander W, Barbatti M. Photo-stability of peptide-bond aggregates: N-methylformamide dimers. Physical Chemistry Chemical Physics : Pccp. 16: 18877-87. PMID 25081138 DOI: 10.1039/C4Cp02518K |
0.384 |
|
| 2014 |
Barbatti M. Computational reference data for the photochemistry of cyclobutane pyrimidine dimers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3342-54. PMID 25044616 DOI: 10.1002/Cphc.201402302 |
0.428 |
|
| 2014 |
Barbatti M. Photorelaxation induced by water-chromophore electron transfer. Journal of the American Chemical Society. 136: 10246-9. PMID 25010652 DOI: 10.1021/Ja505387C |
0.419 |
|
| 2014 |
Luzio A, Fazzi D, Nübling F, Matsidik R, Straub A, Komber H, Giussani E, Watkins SE, Barbatti M, Thiel W, Gann E, Thomsen L, McNeill CR, Caironi M, Sommer M. Structure-function relationships of high-electron mobility naphthalene diimide copolymers prepared via direct arylation Chemistry of Materials. 26: 6233-6240. DOI: 10.1021/Cm503033J |
0.337 |
|
| 2014 |
West AC, Barbatti M, Lischka H, Windus TL. Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations Computational and Theoretical Chemistry. 1040: 158-166. DOI: 10.1016/J.Comptc.2014.03.015 |
0.59 |
|
| 2014 |
Sen K, Crespo-Otero R, Thiel W, Barbatti M. Electronic structure of fullerene-squaraine complexes for photovoltaic devices Computational and Theoretical Chemistry. 1040: 237-242. DOI: 10.1016/J.Comptc.2014.02.024 |
0.463 |
|
| 2014 |
Kungwan N, Kerdpol K, Daengngern R, Hannongbua S, Barbatti M. Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole: (h2o)1-5 clusters in the gas phase Theoretical Chemistry Accounts. 133: 1-11. DOI: 10.1007/S00214-014-1480-Y |
0.474 |
|
| 2013 |
Sen K, Crespo-Otero R, Weingart O, Thiel W, Barbatti M. Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. Journal of Chemical Theory and Computation. 9: 533-42. PMID 26589052 DOI: 10.1021/Ct300844Y |
0.475 |
|
| 2013 |
Asturiol D, Barbatti M. Electronic states of porphycene-O2 complex and photoinduced singlet O2 production. The Journal of Chemical Physics. 139: 074307. PMID 23968092 DOI: 10.1063/1.4818490 |
0.372 |
|
| 2013 |
Boulanger E, Anoop A, Nachtigallova D, Thiel W, Barbatti M. Photochemical steps in the prebiotic synthesis of purine precursors from HCN. Angewandte Chemie (International Ed. in English). 52: 8000-3. PMID 23784979 DOI: 10.1002/Anie.201303246 |
0.333 |
|
| 2013 |
Ruckenbauer M, Barbatti M, Müller T, Lischka H. Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment. The Journal of Physical Chemistry. A. 117: 2790-9. PMID 23470211 DOI: 10.1021/Jp400401F |
0.615 |
|
| 2013 |
Crespo-Otero R, Mardyukov A, Sanchez-Garcia E, Barbatti M, Sander W. Photochemistry of N-methylformamide: matrix isolation and nonadiabatic dynamics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 827-36. PMID 23033207 DOI: 10.1002/Cphc.201200573 |
0.356 |
|
| 2013 |
Sellner B, Barbatti M, Müller T, Domcke W, Lischka H. Ultrafast non-adiabatic dynamics of ethylene including Rydberg states Molecular Physics. 111: 2439-2450. DOI: 10.1080/00268976.2013.813590 |
0.665 |
|
| 2013 |
Daengngern R, Kerdpol K, Kungwan N, Hannongbua S, Barbatti M. Dynamics simulations of excited-state triple proton transfer in7-azaindole complexes with water, water-methanol and methanol Journal of Photochemistry and Photobiology a: Chemistry. 266: 28-36. DOI: 10.1016/J.Jphotochem.2013.05.012 |
0.465 |
|
| 2013 |
Kungwan N, Daengngern R, Piansawan T, Hannongbua S, Barbatti M. Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol Theoretical Chemistry Accounts. 132: 1-10. DOI: 10.1007/S00214-013-1397-X |
0.527 |
|
| 2013 |
Barbatti M, Ruckenbauer M, Plasser F, Pittner J, Granucci G, Persico M, Lischka H. Newton-X: a surface-hopping program for nonadiabatic molecular dynamics Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 26-33. DOI: 10.1002/Wcms.1158 |
0.603 |
|
| 2012 |
Plasser F, Granucci G, Pittner J, Barbatti M, Persico M, Lischka H. Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer. The Journal of Chemical Physics. 137: 22A514. PMID 23249051 DOI: 10.1063/1.4738960 |
0.657 |
|
| 2012 |
Barbatti M, Lan Z, Crespo-Otero R, Szymczak JJ, Lischka H, Thiel W. Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine. The Journal of Chemical Physics. 137: 22A503. PMID 23249040 DOI: 10.1063/1.4731649 |
0.622 |
|
| 2012 |
Kungwan N, Plasser F, Aquino AJ, Barbatti M, Wolschann P, Lischka H. The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 14: 9016-25. PMID 22495201 DOI: 10.1039/C2Cp23905A |
0.602 |
|
| 2012 |
Lan Z, Nonell S, Barbatti M. Theoretical characterization of absorption and emission spectra of an asymmetric porphycene. The Journal of Physical Chemistry. A. 116: 3366-76. PMID 22394391 DOI: 10.1021/Jp300888A |
0.364 |
|
| 2012 |
Pederzoli M, Pittner J, Barbatti M, Lischka H. Cis-trans photoisomerization of azobenzene upon excitation to the S1 state: An ab initio molecular dynamics and QM/MM study Proceedings of Spie. 8463: 846318. DOI: 10.1117/12.930478 |
0.648 |
|
| 2012 |
Plasser F, Barbatti M, Aquino AJA, Lischka H. Electronically excited states and photodynamics: a continuing challenge Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-011-1073-Y |
0.587 |
|
| 2011 |
Daengngern R, Kungwan N, Wolschann P, Aquino AJ, Lischka H, Barbatti M. Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation. The Journal of Physical Chemistry. A. 115: 14129-36. PMID 22026497 DOI: 10.1021/Jp2059936 |
0.663 |
|
| 2011 |
Crespo-Otero R, Barbatti M, Yu H, Evans NL, Ullrich S. Ultrafast dynamics of UV-excited imidazole. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3365-75. PMID 21905196 DOI: 10.1002/Cphc.201100453 |
0.526 |
|
| 2011 |
Barbatti M, Ullrich S. Ionization potentials of adenine along the internal conversion pathways. Physical Chemistry Chemical Physics : Pccp. 13: 15492-500. PMID 21804965 DOI: 10.1039/C1Cp21350D |
0.39 |
|
| 2011 |
Pederzoli M, Pittner J, Barbatti M, Lischka H. Nonadiabatic molecular dynamics study of the cis-trans photoisomerization of azobenzene excited to the S1 state. The Journal of Physical Chemistry. A. 115: 11136-43. PMID 21688804 DOI: 10.1021/Jp2013094 |
0.605 |
|
| 2011 |
Nachtigallová D, Aquino AJ, Szymczak JJ, Barbatti M, Hobza P, Lischka H. Nonadiabatic dynamics of uracil: population split among different decay mechanisms. The Journal of Physical Chemistry. A. 115: 5247-55. PMID 21548626 DOI: 10.1021/Jp201327W |
0.642 |
|
| 2011 |
Crespo-Otero R, Barbatti M. Cr(CO)6 photochemistry: semi-classical study of UV absorption spectral intensities and dynamics of photodissociation. The Journal of Chemical Physics. 134: 164305. PMID 21528958 DOI: 10.1063/1.3582914 |
0.449 |
|
| 2011 |
Barbatti M, Aquino AJ, Szymczak JJ, Nachtigallová D, Lischka H. Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation. Physical Chemistry Chemical Physics : Pccp. 13: 6145-55. PMID 21347476 DOI: 10.1039/C0Cp01327G |
0.651 |
|
| 2011 |
Barbatti M. The role of tautomers in the UV absorption of urocanic acid. Physical Chemistry Chemical Physics : Pccp. 13: 4686-92. PMID 21279239 DOI: 10.1039/C0Cp02142C |
0.38 |
|
| 2011 |
Barbatti M, Szymczak JJ, Aquino AJ, Nachtigallová D, Lischka H. The decay mechanism of photoexcited guanine - a nonadiabatic dynamics study. The Journal of Chemical Physics. 134: 014304. PMID 21219000 DOI: 10.1063/1.3521498 |
0.667 |
|
| 2011 |
Szalay PG, Aquino AJ, Barbatti M, Lischka H. Theoretical study of the excitation spectrum of azomethane Chemical Physics. 380: 9-16. DOI: 10.1016/J.Chemphys.2010.08.013 |
0.599 |
|
| 2011 |
Barbatti M. Nonadiabatic dynamics with trajectory surface hopping method Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 620-633. DOI: 10.1002/Wcms.64 |
0.387 |
|
| 2011 |
Borges I, Barbatti M, Aquino AJ, Lischka H. Electronic spectra of nitroethylene International Journal of Quantum Chemistry. 112: 1225-1232. DOI: 10.1002/Qua.23080 |
0.608 |
|
| 2011 |
Szymczak JJ, Barbatti M, Lischka H. Influence of the active space on CASSCF nonadiabatic dynamics simulations International Journal of Quantum Chemistry. 111: 3307-3315. DOI: 10.1002/Qua.22978 |
0.573 |
|
| 2010 |
Barbatti M, Aquino AJ, Szymczak JJ, Nachtigallová D, Hobza P, Lischka H. Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases. Proceedings of the National Academy of Sciences of the United States of America. 107: 21453-8. PMID 21115845 DOI: 10.1073/Pnas.1014982107 |
0.623 |
|
| 2010 |
Ruckenbauer M, Barbatti M, Sellner B, Muller T, Lischka H. Azomethane: nonadiabatic photodynamical simulations in solution. The Journal of Physical Chemistry. A. 114: 12585-90. PMID 21070061 DOI: 10.1021/Jp108844G |
0.633 |
|
| 2010 |
Eckert-Maksić M, Vazdar M, Ruckenbauer M, Barbatti M, Müller T, Lischka H. Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method. Physical Chemistry Chemical Physics : Pccp. 12: 12719-26. PMID 20737086 DOI: 10.1039/C0Cp00174K |
0.588 |
|
| 2010 |
Ruckenbauer M, Barbatti M, Müller T, Lischka H. Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media. The Journal of Physical Chemistry. A. 114: 6757-65. PMID 20518515 DOI: 10.1021/Jp103101T |
0.647 |
|
| 2010 |
Nachtigallová D, Zelený T, Ruckenbauer M, Müller T, Barbatti M, Hobza P, Lischka H. Does stacking restrain the photodynamics of individual nucleobases? Journal of the American Chemical Society. 132: 8261-3. PMID 20513159 DOI: 10.1021/Ja1029705 |
0.586 |
|
| 2010 |
Sellner B, Ruckenbauer M, Stambolić I, Barbatti M, Aquino AJ, Lischka H. Photodynamics of azomethane: a nonadiabatic surface-hopping study. The Journal of Physical Chemistry. A. 114: 8778-85. PMID 20450202 DOI: 10.1021/Jp101745T |
0.675 |
|
| 2010 |
Barbatti M, Aquino AJ, Lischka H. The UV absorption of nucleobases: semi-classical ab initio spectra simulations. Physical Chemistry Chemical Physics : Pccp. 12: 4959-67. PMID 20445902 DOI: 10.1039/B924956G |
0.548 |
|
| 2010 |
Nachtigallová D, Lischka H, Szymczak JJ, Barbatti M, Hobza P, Gengeliczki Z, Pino G, Callahan MP, de Vries MS. The effect of C5 substitution on the photochemistry of uracil. Physical Chemistry Chemical Physics : Pccp. 12: 4924-33. PMID 20445900 DOI: 10.1039/B925803P |
0.663 |
|
| 2010 |
Gengeliczki Z, Callahan MP, Svadlenak N, Pongor CI, Sztáray B, Meerts L, Nachtigallová D, Hobza P, Barbatti M, Lischka H, de Vries MS. Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine. Physical Chemistry Chemical Physics : Pccp. 12: 5375-88. PMID 20379571 DOI: 10.1039/B917852J |
0.673 |
|
| 2010 |
LUKEŠ V, ŠOLC R, BARBATTI M, LISCHKA H, KAUFFMANN H. TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS Journal of Theoretical and Computational Chemistry. 9: 249-263. DOI: 10.1142/S0219633610005645 |
0.652 |
|
| 2010 |
Nachtigallová D, Barbatti M, Szymczak JJ, Hobza P, Lischka H. The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution Chemical Physics Letters. 497: 129-134. DOI: 10.1016/J.Cplett.2010.07.098 |
0.627 |
|
| 2010 |
Barbatti M, Pittner J, Pederzoli M, Werner U, Mitrić R, Bonačić-Koutecký V, Lischka H. Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy Chemical Physics. 375: 26-34. DOI: 10.1016/J.Chemphys.2010.07.014 |
0.666 |
|
| 2009 |
Szymczak JJ, Barbatti M, Soo Hoo JT, Adkins JA, Windus TL, Nachtigallová D, Lischka H. Photodynamics simulations of thymine: relaxation into the first excited singlet state. The Journal of Physical Chemistry. A. 113: 12686-93. PMID 19691341 DOI: 10.1021/Jp905085X |
0.655 |
|
| 2009 |
Szymczak JJ, Barbatti M, Lischka H. Is the photoinduced isomerization in retinal protonated Schiff bases a single- or double-torsional process? The Journal of Physical Chemistry. A. 113: 11907-18. PMID 19653674 DOI: 10.1021/Jp903329J |
0.6 |
|
| 2009 |
Sellner B, Barbatti M, Lischka H. Dynamics starting at a conical intersection: application to the photochemistry of pyrrole. The Journal of Chemical Physics. 131: 024312. PMID 19603996 DOI: 10.1063/1.3175799 |
0.538 |
|
| 2009 |
Plasser F, Barbatti M, Aquino AJ, Lischka H. Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted. The Journal of Physical Chemistry. A. 113: 8490-9. PMID 19572684 DOI: 10.1021/Jp9032172 |
0.664 |
|
| 2009 |
Barbatti M, Aquino AJ, Lischka H, Schriever C, Lochbrunner S, Riedle E. Ultrafast internal conversion pathway and mechanism in 2-(2'-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems. Physical Chemistry Chemical Physics : Pccp. 11: 1406-15. PMID 19224042 DOI: 10.1039/B814255F |
0.686 |
|
| 2009 |
Barbatti M, Lischka H, Salzmann S, Marian CM. UV excitation and radiationless deactivation of imidazole. The Journal of Chemical Physics. 130: 034305. PMID 19173519 DOI: 10.1063/1.3056197 |
0.628 |
|
| 2009 |
Vazdar M, Eckert-Maksić M, Barbatti M, Lischka H. Excited-state non-adiabatic dynamics simulations of pyrrole Molecular Physics. 107: 845-854. DOI: 10.1080/00268970802665639 |
0.674 |
|
| 2009 |
Pittner J, Lischka H, Barbatti M. Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings Chemical Physics. 356: 147-152. DOI: 10.1016/J.Chemphys.2008.10.013 |
0.536 |
|
| 2009 |
Borges I, Aquino AJA, Barbatti M, Lischka H. The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations International Journal of Quantum Chemistry. 109: 2348-2355. DOI: 10.1002/Qua.22043 |
0.657 |
|
| 2008 |
Szymczak JJ, Barbatti M, Lischka H. Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation. Journal of Chemical Theory and Computation. 4: 1189-99. PMID 26631695 DOI: 10.1021/Ct800148N |
0.557 |
|
| 2008 |
Lukes V, Solc R, Barbatti M, Elstner M, Lischka H, Kauffmann HF. Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach. The Journal of Chemical Physics. 129: 164905. PMID 19045312 DOI: 10.1063/1.2998523 |
0.652 |
|
| 2008 |
Zechmann G, Barbatti M. Photophysics and deactivation pathways of thymine. The Journal of Physical Chemistry. A. 112: 8273-9. PMID 18707067 DOI: 10.1021/Jp804309X |
0.508 |
|
| 2008 |
Barbatti M, Lischka H. Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics. Journal of the American Chemical Society. 130: 6831-9. PMID 18444646 DOI: 10.1021/Ja800589P |
0.589 |
|
| 2008 |
Barbatti M, Ruckenbauer M, Szymczak JJ, Aquino AJ, Lischka H. Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance. Physical Chemistry Chemical Physics : Pccp. 10: 482-94. PMID 18183311 DOI: 10.1039/B709315M |
0.643 |
|
| 2008 |
Barbatti M, Köppel H, Shepard R, Szalay PG. Electron correlation and molecular dynamics for excited states and photochemistry Chemical Physics. 349: vii-viii. DOI: 10.1016/J.Chemphys.2008.05.017 |
0.491 |
|
| 2008 |
Barbatti M, Aquino AJ, Lischka H. Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone Chemical Physics. 349: 278-286. DOI: 10.1016/J.Chemphys.2008.02.007 |
0.602 |
|
| 2008 |
Barbatti M, Belz S, Leibscher M, Lischka H, Manz J. Sensitivity of femtosecond quantum dynamics and control with respect to non-adiabatic couplings: Model simulations for the cis-trans isomerization of the dideuterated methaniminium cation Chemical Physics. 350: 145-153. DOI: 10.1016/J.Chemphys.2008.01.053 |
0.579 |
|
| 2008 |
Antol I, Vazdar M, Barbatti M, Eckert-Maksić M. The effect of protonation on the photodissociation processes in formamide – An ab initio surface hopping dynamics study Chemical Physics. 349: 308-318. DOI: 10.1016/J.Chemphys.2008.01.026 |
0.535 |
|
| 2008 |
Schriever C, Barbatti M, Stock K, Aquino AJ, Tunega D, Lochbrunner S, Riedle E, de Vivie-Riedle R, Lischka H. The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline Chemical Physics. 347: 446-461. DOI: 10.1016/J.Chemphys.2007.10.021 |
0.646 |
|
| 2008 |
Antol I, Barbatti M, Eckert-Maksić M, Lischka H. Quantum chemical calculations of electronically excited states: formamide, its protonated form and alkali cation complexes as case studies Monatshefte FüR Chemie - Chemical Monthly. 139: 319-328. DOI: 10.1007/S00706-007-0803-2 |
0.677 |
|
| 2008 |
Zechmann G, Barbatti M. Ab initio study of the photochemistry of aminopyrimidine International Journal of Quantum Chemistry. 108: 1266-1276. DOI: 10.1002/Qua.21612 |
0.54 |
|
| 2007 |
Antol I, Eckert-Maksić M, Barbatti M, Lischka H. Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study. The Journal of Chemical Physics. 127: 234303. PMID 18154378 DOI: 10.1063/1.2804862 |
0.64 |
|
| 2007 |
Barbatti M, Lischka H. Can the nonadiabatic photodynamics of aminopyrimidine be a model for the ultrafast deactivation of adenine? The Journal of Physical Chemistry. A. 111: 2852-8. PMID 17388405 DOI: 10.1021/Jp070089W |
0.637 |
|
| 2007 |
Schreiber M, Barbatti M, Zilberg S, Lischka H, Gonzalez L. An ab initio study of the excited States, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative. The Journal of Physical Chemistry. A. 111: 238-43. PMID 17214459 DOI: 10.1021/Jp066090X |
0.668 |
|
| 2007 |
Barbatti M, Ruckenbauer M, Lischka H. The photodynamics of ethylene: a surface-hopping study on structural aspects. The Journal of Chemical Physics. 122: 174307. PMID 15910032 DOI: 10.1063/1.1888573 |
0.632 |
|
| 2007 |
Barbatti M, Granucci G, Persico M, Ruckenbauer M, Vazdar M, Eckert-Maksić M, Lischka H. The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems Journal of Photochemistry and Photobiology a: Chemistry. 190: 228-240. DOI: 10.1016/J.Jphotochem.2006.12.008 |
0.598 |
|
| 2007 |
Eustatiu IG, Tyliszczak T, Cooper G, Hitchcock A, Turci CC, Rocha AB, Barbatti M, Bielschowsky CE. Experimental and theoretical study of S 2p and C 1s spectroscopy in CS2 Journal of Electron Spectroscopy and Related Phenomena. 155: 158-163. DOI: 10.1016/J.Elspec.2006.12.065 |
0.477 |
|
| 2007 |
Turci C, Rocha A, Barbatti M, Bielschowsky C, Eustatiu I, Tyliszczak T, Cooper G, Hitchcock A. Experimental and theoretical study of S 2p and C 1s generalized oscillator strengths in CS2 Journal of Electron Spectroscopy and Related Phenomena. 155: 21-27. DOI: 10.1016/J.Elspec.2006.12.001 |
0.428 |
|
| 2006 |
Barbatti M, Vazdar M, Aquino AJ, Eckert-Maksić M, Lischka H. The nonadiabatic deactivation paths of pyrrole. The Journal of Chemical Physics. 125: 164323. PMID 17092089 DOI: 10.1063/1.2363376 |
0.606 |
|
| 2006 |
Eckert-Maksić M, Vazdar M, Barbatti M, Lischka H, Maksić ZB. Automerization reaction of cyclobutadiene and its barrier height: an ab initio benchmark multireference average-quadratic coupled cluster study. The Journal of Chemical Physics. 125: 64310. PMID 16942289 DOI: 10.1063/1.2222366 |
0.625 |
|
| 2006 |
Aquino AJ, Barbatti M, Lischka H. Excited-state properties and environmental effects for protonated schiff bases: a theoretical study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 2089-96. PMID 16941558 DOI: 10.1002/Cphc.200600199 |
0.676 |
|
| 2006 |
Barbatti M, Paier J, Lischka H. Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces. The Journal of Chemical Physics. 121: 11614-24. PMID 15634126 DOI: 10.1063/1.1807378 |
0.666 |
|
| 2006 |
Barbatti M, Aquino AJA, Lischka H. Ultrafast two-step process in the non-adiabatic relaxation of the CH2 molecule Molecular Physics. 104: 1053-1060. DOI: 10.1080/00268970500417945 |
0.646 |
|
| 2006 |
Zechmann G, Barbatti M, Lischka H, Pittner J, Bonačić-Koutecký V. Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene Chemical Physics Letters. 418: 377-382. DOI: 10.1016/J.Cplett.2005.11.015 |
0.613 |
|
| 2005 |
Barbatti M, Aquino AJ, Lischka H. A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F). The Journal of Physical Chemistry. A. 109: 5168-75. PMID 16833872 DOI: 10.1021/Jp050834+ |
0.665 |
|
| 2005 |
Barbatti M, Rocha AB, Bielschowsky CE. Young-type interference pattern in molecular inner-shell excitations by electron impact Physical Review A. 72. DOI: 10.1103/Physreva.72.032711 |
0.396 |
|
| 2005 |
Barbatti M, Granucci G, Persico M, Lischka H. Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene Chemical Physics Letters. 401: 276-281. DOI: 10.1016/J.Cplett.2004.11.069 |
0.693 |
|
| 2004 |
Barbatti M, Rocha A, Bielschowsky C. Generalized oscillator strength for core excitations of nitrous oxide Chemical Physics. 299: 83-88. DOI: 10.1016/J.Chemphys.2003.11.043 |
0.361 |
|
| 2003 |
Barbatti M, Nascimento MAC. Vibrational analysis of small Hn+ hydrogen clusters The Journal of Chemical Physics. 119: 5444-5448. DOI: 10.1063/1.1599350 |
0.318 |
|
| 2002 |
Hitchcock A, Johnston S, Tyliszczak T, Turci C, Barbatti M, Rocha A, Bielschowsky C. Generalized oscillator strengths for C 1s excitation of acetylene and ethylene Journal of Electron Spectroscopy and Related Phenomena. 123: 303-314. DOI: 10.1016/S0368-2048(02)00029-4 |
0.421 |
|
| 2001 |
Barbatti M, Jalbert G, Nascimento MAC. The structure and the thermochemical properties of the H3+(H2)n clusters (n=8–12) The Journal of Chemical Physics. 114: 7066-7072. DOI: 10.1063/1.1360198 |
0.31 |
|
| 2000 |
Barbatti M, Jalbert G, Nascimento MAC. Isomeric structures and energies of Hn+ clusters (n=13, 15, and 17) The Journal of Chemical Physics. 113: 4230-4237. DOI: 10.1063/1.1288381 |
0.322 |
|
| 1999 |
Barbatti M, de Assis LPG, Jalbert G, Coelho LFS, Borges I, de Castro Faria NV. Collisional fragmentation of fastHeH+ions: TheHe2++H−channel Physical Review A. 59: 1988-1993. DOI: 10.1103/Physreva.59.1988 |
0.307 |
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