| Year |
Citation |
Score |
| 2023 |
Vuong VQ, Aradi B, Niklasson AMN, Cui Q, Irle S. Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method. Journal of Chemical Theory and Computation. 19: 7592-7605. PMID 37890454 DOI: 10.1021/acs.jctc.3c00778 |
0.438 |
|
| 2023 |
Khanal R, Irle S. Effect of surface functional groups on MXene conductivity. The Journal of Chemical Physics. 158. PMID 37184011 DOI: 10.1063/5.0141589 |
0.778 |
|
| 2022 |
Khanal R, Irle S. Quantum chemical investigation of the effect of alkali metal ions on the dynamic structure of water in aqueous solutions. Rsc Advances. 12: 25500-25510. PMID 36275866 DOI: 10.1039/d2ra04563j |
0.787 |
|
| 2022 |
Ganeshan K, Khanal R, Muraleedharan MG, Hellström M, Kent PRC, Irle S, van Duin ACT. Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in TiC MXenes. Journal of Chemical Theory and Computation. PMID 36269878 DOI: 10.1021/acs.jctc.2c00771 |
0.795 |
|
| 2021 |
Hameedi MA, Prates ET, Garvin MR, Mathews I, Kirtley Amos B, Demerdash O, Bechthold M, Iyer M, Rahighi S, Kneller DW, Kovalevsky A, Irle S, Vuong VQ, Mitchell JC, Labbe A, et al. Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro. Biorxiv : the Preprint Server For Biology. PMID 34816264 DOI: 10.1101/2021.11.11.468228 |
0.703 |
|
| 2021 |
Matsumoto RA, Thompson MW, Vuong VQ, Zhang W, Shinohara Y, van Duin ACT, Kent PRC, Irle S, Egami T, Cummings PT. Investigating the Accuracy of Water Models through the Van Hove Correlation Function. Journal of Chemical Theory and Computation. PMID 34516134 DOI: 10.1021/acs.jctc.1c00637 |
0.725 |
|
| 2021 |
Hutama AS, Marlina LA, Chou CP, Irle S, Hofer TS. Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia. Acs Omega. 6: 20530-20548. PMID 34395999 DOI: 10.1021/acsomega.1c02411 |
0.797 |
|
| 2021 |
Ousaka N, Yamamoto S, Iida H, Iwata T, Ito S, Souza R, Hijikata Y, Irle S, Yashima E. Encapsulation of Aromatic Guests in the Bisporphyrin Cavity of a Double-Stranded Spiroborate Helicate: Thermodynamic and Kinetic Studies and the Encapsulation Mechanism. The Journal of Organic Chemistry. 86: 10501-10516. PMID 34282918 DOI: 10.1021/acs.joc.1c01155 |
0.683 |
|
| 2021 |
Rowsey R, Taylor EE, Irle S, Stadie NP, Szilagyi RK. Methane Adsorption on Heteroatom-Modified of Porous Carbon Surfaces. The Journal of Physical Chemistry. A. PMID 34232640 DOI: 10.1021/acs.jpca.0c11284 |
0.621 |
|
| 2021 |
Tao S, Xu H, Xu Q, Hijikata Y, Jiang Q, Irle S, Jiang D. Hydroxide Anion Transport in Covalent Organic Frameworks. Journal of the American Chemical Society. PMID 34110806 DOI: 10.1021/jacs.1c03268 |
0.555 |
|
| 2021 |
Yu Y, Jung GS, Liu C, Lin YC, Rouleau CM, Yoon M, Eres G, Duscher G, Xiao K, Irle S, Puretzky AA, Geohegan DB. Strain-Induced Growth of Twisted Bilayers during the Coalescence of Monolayer MoS Crystals. Acs Nano. PMID 33651582 DOI: 10.1021/acsnano.0c08516 |
0.678 |
|
| 2021 |
Hutama AS, Chou CP, Nishimura Y, Witek HA, Irle S. Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials. The Journal of Physical Chemistry. A. PMID 33645988 DOI: 10.1021/acs.jpca.0c11178 |
0.79 |
|
| 2021 |
Brady A, Liang K, Vuong VQ, Sacci R, Prenger K, Thompson M, Matsumoto R, Cummings P, Irle S, Wang HW, Naguib M. Pre-Sodiated TiCT MXene Structure and Behavior as Electrode for Sodium-Ion Capacitors. Acs Nano. PMID 33513013 DOI: 10.1021/acsnano.0c09301 |
0.709 |
|
| 2020 |
Vuong VQ, Madridejos JML, Aradi B, Sumpter BG, Metha GF, Irle S. Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters. Chemical Science. 11: 13113-13128. PMID 34094493 DOI: 10.1039/d0sc04514d |
0.736 |
|
| 2020 |
Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, Byler K, Coates L, Chen SY, Cooper CJ, Demerdash O, Daidone I, Eblen J, Ellingson SR, Forli S, ... ... Irle S, et al. Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. Chemrxiv : the Preprint Server For Chemistry. PMID 33200117 DOI: 10.26434/chemrxiv.12725465.v1 |
0.706 |
|
| 2020 |
Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, Cevallos C, Deshaye MY, Dumitrică T, Dominguez A, Ehlert S, Elstner M, van der Heide T, Hermann J, Irle S, et al. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. The Journal of Chemical Physics. 152: 124101. PMID 32241125 DOI: 10.1063/1.5143190 |
0.714 |
|
| 2020 |
Irle S, Vuong VQ, Elayyan MH, Talipov MR, Abel SM. Protein Molecular Dynamics Simulations with Approximate QM: What Can We Learn? Methods in Molecular Biology (Clifton, N.J.). 2114: 149-161. PMID 32016892 DOI: 10.1007/978-1-0716-0282-9_10 |
0.723 |
|
| 2019 |
Anand N, Welke K, Irle S, Vennapusa SR. Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone: S state involvement via multi-mode effect. The Journal of Chemical Physics. 151: 214304. PMID 31822077 DOI: 10.1063/1.5127271 |
0.777 |
|
| 2019 |
Hayashi T, Lee KH, Iida H, Yashima E, Irle S, Hijikata Y. The helix-inversion mechanism in double-stranded helical oligomers bridged by rotary cyclic boronate esters. Journal of Computational Chemistry. PMID 31095769 DOI: 10.1002/Jcc.25856 |
0.604 |
|
| 2019 |
Vuong VQ, Nishimoto Y, Fedorov DG, Sumpter BG, Niehaus TA, Irle S. The Fragment Molecular Orbital Method Based on Long-range Corrected Density-Functional Tight-Binding. Journal of Chemical Theory and Computation. PMID 30998360 DOI: 10.1021/Acs.Jctc.9B00108 |
0.806 |
|
| 2019 |
Ousaka N, Yamamoto S, Iida H, Iwata T, Ito S, Hijikata Y, Irle S, Yashima E. Water-mediated deracemization of a bisporphyrin helicate assisted by diastereoselective encapsulation of chiral guests. Nature Communications. 10: 1457. PMID 30926811 DOI: 10.1038/S41467-019-09443-Z |
0.675 |
|
| 2019 |
Moon S, Hijikata Y, Irle S. Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. PMID 30888388 DOI: 10.1039/C8Cp06159A |
0.573 |
|
| 2019 |
Kimura R, Hijikata Y, Eveleens CA, Page AJ, Irle S. Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms. Journal of Computational Chemistry. 40: 375-380. PMID 30548651 DOI: 10.1002/Jcc.25610 |
0.579 |
|
| 2019 |
Zhu J, Vuong VQ, Sumpter BG, Irle S. Artificial neural network correction for density-functional tight-binding molecular dynamics simulations Mrs Communications. 9: 867-873. DOI: 10.1557/MRC.2019.80 |
0.715 |
|
| 2019 |
Lee KH, Vuong VQ, Fung V, Jiang D, Irle S. Density-Functional Tight-Binding for Platinum Clusters and Bulk: Electronic vs Repulsive Parameters Mrs Advances. 4: 1821-1832. DOI: 10.1557/Adv.2019.284 |
0.7 |
|
| 2018 |
Uraguchi D, Kuwata K, Hijikata Y, Yamaguchi R, Imaizumi H, Am S, Rakers C, Mori N, Akiyama K, Irle S, McCourt P, Kinoshita T, Ooi T, Tsuchiya Y. A femtomolar-range suicide germination stimulant for the parasitic plant . Science (New York, N.Y.). 362: 1301-1305. PMID 30545887 DOI: 10.1126/Science.Aau5445 |
0.762 |
|
| 2018 |
Chou CP, Witek H, Irle S. When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains. Journal of Molecular Modeling. 24: 288. PMID 30242484 DOI: 10.1007/S00894-018-3824-3 |
0.589 |
|
| 2018 |
Ito S, Wang Y, Okamoto Y, Irle S. Quantum chemical replica-exchange umbrella sampling molecular dynamics simulations reveal the formation mechanism of iron phthalocyanine from iron and phthalonitrile. The Journal of Chemical Physics. 149: 072332. PMID 30134675 DOI: 10.1063/1.5026956 |
0.546 |
|
| 2018 |
Wang HW, Vlcek L, Neuefeind JC, Page K, Irle S, Simonson JM, Stack AG. Decoding Oxyanion Aqueous Solvation Structure: A Potassium-Nitrate Example at Saturation. The Journal of Physical Chemistry. B. PMID 29991255 DOI: 10.1021/Acs.Jpcb.8B05895 |
0.339 |
|
| 2018 |
Suzuki N, Suda K, Yokogawa D, Kitoh-Nishioka H, Irle S, Ando A, Abegão LMG, Kamada K, Fukazawa A, Yamaguchi S. Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold. Chemical Science. 9: 2666-2673. PMID 29719675 DOI: 10.1039/C8Sc00066B |
0.78 |
|
| 2018 |
Cui Q, Irle S, Musaev J. Keiji Morokuma (1934-2017). Angewandte Chemie (International Ed. in English). PMID 29392802 DOI: 10.1002/Anie.201800390 |
0.345 |
|
| 2018 |
Hanpaibool C, Chakcharoensap T, Arifin, Hijikata Y, Irle S, Wolschann P, Kungwan N, Pongsawasdi P, Ounjai P, Rungrotmongkol T. Theoretical analysis of orientations and tautomerization of genistein in β-cyclodextrin Journal of Molecular Liquids. 265: 16-23. DOI: 10.1016/J.Molliq.2018.05.109 |
0.627 |
|
| 2018 |
Ito S, Fedorov DG, Okamoto Y, Irle S. Implementation of replica-exchange umbrella sampling in GAMESS Computer Physics Communications. 228: 152-162. DOI: 10.1016/J.Cpc.2018.01.014 |
0.549 |
|
| 2017 |
Arifin, Yokogawa D, Schnupf U, Irle S. Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences. The Journal of Physical Chemistry. B. PMID 29271652 DOI: 10.1021/Acs.Jpcb.7B10270 |
0.613 |
|
| 2017 |
Reddy VS, Irle S. An indirect intersystem crossing (S1→T3/T2→T1)promoted by Jahn-Teller effect in cycloparaphenylenes. Journal of Chemical Theory and Computation. PMID 28892382 DOI: 10.1021/Acs.Jctc.7B00166 |
0.59 |
|
| 2017 |
Ozaki N, Sakamoto H, Nishihara T, Fujimori T, Hijikata Y, Kimura R, Irle S, Itami K. Electro-Activated Conductivity and White Light Emission of a Hydrocarbon Nanoring-Iodine Assembly. Angewandte Chemie (International Ed. in English). PMID 28585773 DOI: 10.1002/Anie.201703648 |
0.593 |
|
| 2017 |
Wang J, Zhao YY, Lee PH, Irle S. Er(3+) Photoluminescence in Er2@C82 and Er2C2@C82 Metallofullerenes Elucidated by Density Functional Theory. Inorganic Chemistry. PMID 28537743 DOI: 10.1021/Acs.Inorgchem.7B00695 |
0.358 |
|
| 2017 |
Nishimoto Y, Kondo H, Yamaguchi K, Yokogawa D, Yamaguchi J, Itami K, Irle S. Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C-H Coupling Reaction. The Journal of Organic Chemistry. PMID 28398736 DOI: 10.1021/Acs.Joc.6B02675 |
0.754 |
|
| 2017 |
Iida H, Ohmura K, Noda R, Iwahana S, Katagiri H, Ousaka N, Hayashi T, Hijikata Y, Irle S, Yashima E. Double-Stranded Helical Oligomers Covalently Bridged by Rotary Cyclic Boronate Esters. Chemistry, An Asian Journal. 12: 927-935. PMID 28198115 DOI: 10.1002/Asia.201700162 |
0.611 |
|
| 2017 |
Surakhot Y, Laszlo V, Chitpakdee C, Promarak V, Sudyoadsuk T, Kungwan N, Kowalczyk T, Irle S, Jungsuttiwong S. Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells. Journal of Computational Chemistry. PMID 28192642 DOI: 10.1002/Jcc.24751 |
0.732 |
|
| 2017 |
Hirakawa Y, Shinohara H, Welke K, Irle S, Matsubayashi Y, Torii KU, Uchida N. Cryptic bioactivity capacitated by synthetic hybrid plant peptides. Nature Communications. 8: 14318. PMID 28165456 DOI: 10.1038/Ncomms14318 |
0.753 |
|
| 2017 |
Bhaumik A, Bhanja P, Bhunia K, Pradhan D, Das SK, Kimura R, Hijikata Y, Irle S. A new triazine based covalent organic framework for high-performance capacitive energy storage. Chemsuschem. PMID 28058807 DOI: 10.1002/Cssc.201601571 |
0.606 |
|
| 2017 |
Fukushima T, Sakamoto H, Tanaka K, Hijikata Y, Irle S, Itami K. Polymorphism of [6]Cycloparaphenylene for Packing Structure-dependent Host–Guest Interaction Chemistry Letters. 46: 855-857. DOI: 10.1246/Cl.170210 |
0.614 |
|
| 2017 |
Qian H, Eres G, Irle S. Quantum chemical molecular dynamics simulation of carbon nanotube–graphene fusion Molecular Simulation. 43: 1269-1276. DOI: 10.1080/08927022.2017.1328555 |
0.65 |
|
| 2017 |
Mondal S, Singuru R, Chandra Shit S, Hayashi T, Irle S, Hijikata Y, Mondal J, Bhaumik A. Ruthenium Nanoparticle-Decorated Porous Organic Network for Direct Hydrodeoxygenation of Long-Chain Fatty Acids to Alkanes Acs Sustainable Chemistry & Engineering. 6: 1610-1619. DOI: 10.1021/Acssuschemeng.7B02772 |
0.578 |
|
| 2017 |
Bhanja P, Das SK, Bhunia K, Pradhan D, Hayashi T, Hijikata Y, Irle S, Bhaumik A. A New Porous Polymer for Highly Efficient Capacitive Energy Storage Acs Sustainable Chemistry & Engineering. 6: 202-209. DOI: 10.1021/Acssuschemeng.7B02234 |
0.598 |
|
| 2017 |
Kitoh-Nishioka H, Welke K, Nishimoto Y, Fedorov DG, Irle S. Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach The Journal of Physical Chemistry C. 121: 17712-17726. DOI: 10.1021/Acs.Jpcc.7B05779 |
0.794 |
|
| 2017 |
Hutama AS, Hijikata Y, Irle S. Coupled Cluster and Density Functional Studies of Atomic Fluorine Chemisorption on Coronene as Model Systems for Graphene Fluorination The Journal of Physical Chemistry C. 121: 14888-14898. DOI: 10.1021/Acs.Jpcc.7B03627 |
0.797 |
|
| 2017 |
Wang Y, Qian H, Wu Z, Irle S. QM/MD Simulations on Graphene Hydrogenation/Deuteration: CxH/D Formation Mechanism and Isotope Effect The Journal of Physical Chemistry C. 121: 8480-8489. DOI: 10.1021/Acs.Jpcc.7B01662 |
0.621 |
|
| 2017 |
Kitoh-Nishioka H, Yokogawa D, Irle S. Förster Resonance Energy Transfer between Fluorescent Proteins: Efficient Transition Charge-Based Study The Journal of Physical Chemistry C. 121: 4220-4238. DOI: 10.1021/Acs.Jpcc.7B00833 |
0.796 |
|
| 2017 |
Nishimura Y, Tsuneda T, Sato T, Katouda M, Irle S. Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes The Journal of Physical Chemistry C. 121: 8999-9010. DOI: 10.1021/Acs.Jpcc.6B13002 |
0.584 |
|
| 2017 |
Wang Y, Jiao M, Wu Z, Irle S. Theoretical Studies on Ethanol Dissociation on Iron Nanoparticles in the Early Stage of SWCNT Growth The Journal of Physical Chemistry C. 121: 2276-2284. DOI: 10.1021/Acs.Jpcc.6B12207 |
0.315 |
|
| 2017 |
Nishimoto Y, Irle S. Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structure Chemical Physics Letters. 667: 317-321. DOI: 10.1016/J.Cplett.2016.11.014 |
0.725 |
|
| 2017 |
Wang Y, Song W, Jiao M, Wu Z, Irle S. Importance of oxygen in single-walled carbon nanotube growth: Insights from QM/MD simulations Carbon. 121: 292-300. DOI: 10.1016/J.Carbon.2017.06.005 |
0.309 |
|
| 2017 |
Kundu SK, Singuru R, Hayashi T, Hijikata Y, Irle S, Mondal J. Constructing Sulfonic Acid Functionalized Anthracene Derived Conjugated Porous Organic Polymer for Efficient Metal-Free Catalytic Acetalization of Bio-Glycerol Chemistryselect. 2: 4705-4716. DOI: 10.1002/SLCT.201700901 |
0.534 |
|
| 2017 |
Zhao LX, Hijikata Y, Irle S. Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles International Journal of Quantum Chemistry. 117: e25371. DOI: 10.1002/Qua.25371 |
0.6 |
|
| 2017 |
Iida H, Ohmura K, Noda R, Iwahana S, Katagiri H, Ousaka N, Hayashi T, Hijikata Y, Irle S, Yashima E. Cover Picture: Double-Stranded Helical Oligomers Covalently Bridged by Rotary Cyclic Boronate Esters (Chem. Asian J. 8/2017) Chemistry - An Asian Journal. 12: 823-823. DOI: 10.1002/Asia.201700350 |
0.59 |
|
| 2017 |
Ozaki N, Sakamoto H, Nishihara T, Fujimori T, Hijikata Y, Kimura R, Irle S, Itami K. Frontispiece: Electrically Activated Conductivity and White Light Emission of a Hydrocarbon Nanoring-Iodine Assembly Angewandte Chemie International Edition. 56. DOI: 10.1002/Anie.201783761 |
0.559 |
|
| 2016 |
Sakamoto H, Fujimori T, Li X, Kaneko K, Kan K, Ozaki N, Hijikata Y, Irle S, Itami K. Cycloparaphenylene as a molecular porous carbon solid with uniform pores exhibiting adsorption-induced softness. Chemical Science. 7: 4204-4210. PMID 30155066 DOI: 10.1039/C6Sc00092D |
0.619 |
|
| 2016 |
Fedorov AS, Kuzubov AA, Kholtobina AS, Kovaleva EA, Knaup J, Irle S. Theoretical Investigation of Molecular and Electronic Structures of Buckminsterfullerene-Silicon Quantum Dot Systems. The Journal of Physical Chemistry. A. 120: 9767-9775. PMID 27973813 DOI: 10.1021/Acs.Jpca.6B06959 |
0.375 |
|
| 2016 |
Nozawa R, Tanaka H, Cha WY, Hong Y, Hisaki I, Shimizu S, Shin JY, Kowalczyk T, Irle S, Kim D, Shinokubo H. Stacked antiaromatic porphyrins. Nature Communications. 7: 13620. PMID 27901014 DOI: 10.1038/Ncomms13620 |
0.725 |
|
| 2016 |
Feng X, Ding X, Chen L, Wu Y, Liu L, Addicoat M, Irle S, Dong Y, Jiang D. Two-dimensional artificial light-harvesting antennae with predesigned high-order structure and robust photosensitising activity. Scientific Reports. 6: 32944. PMID 27622274 DOI: 10.1038/Srep32944 |
0.614 |
|
| 2016 |
Mitchell I, Irle S, Page AJ. A global reaction route mapping-based kinetic Monte Carlo algorithm. The Journal of Chemical Physics. 145: 024105. PMID 27421395 DOI: 10.1063/1.4954660 |
0.333 |
|
| 2016 |
Nishizawa H, Nishimura Y, Kobayashi M, Irle S, Nakai H. Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation. Journal of Computational Chemistry. PMID 27317328 DOI: 10.1002/Jcc.24419 |
0.563 |
|
| 2016 |
Usui K, Irle S, Yokogawa D. Understanding of the Off-On Response Mechanism in Caged Fluorophores Based on Quantum and Statistical Mechanics. The Journal of Physical Chemistry. B. 120: 4449-56. PMID 27136197 DOI: 10.1021/Acs.Jpcb.6B02298 |
0.788 |
|
| 2016 |
Osaki H, Chou CM, Taki M, Welke K, Yokogawa D, Irle S, Sato Y, Higashiyama T, Saito S, Fukazawa A, Yamaguchi S. A Macrocyclic Fluorophore Dimer with Flexible Linkers: Bright Excimer Emission with a Long Fluorescence Lifetime. Angewandte Chemie (International Ed. in English). PMID 27121201 DOI: 10.1002/Anie.201602239 |
0.764 |
|
| 2016 |
Deng Q, Heine T, Irle S, Popov AA. Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal-carbon bonding. Nanoscale. PMID 26815243 DOI: 10.1039/C5Nr08645K |
0.359 |
|
| 2016 |
Jiao M, Song W, Qian HJ, Wang Y, Wu Z, Irle S, Morokuma K. QM/MD studies on graphene growth from small islands on the Ni(111) surface. Nanoscale. PMID 26785739 DOI: 10.1039/C5Nr07680C |
0.697 |
|
| 2016 |
Arifin, Puripat M, Yokogawa D, Parasuk V, Irle S. Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study. Journal of Computational Chemistry. 37: 327-35. PMID 26453901 DOI: 10.1002/Jcc.24214 |
0.624 |
|
| 2016 |
Matsui Y, Usui K, Ikeda H, Irle S. Ab initio and first principles theoretical investigations of triplet–triplet fluorescence in trimethylenemethane biradicals Rsc Advances. 6: 83668-83672. DOI: 10.1039/C6Ra16580J |
0.751 |
|
| 2016 |
Eveleens CA, Hijikata Y, Irle S, Page AJ. Chiral-Selective Carbon Nanotube Etching with Ammonia: A Quantum Chemical Investigation The Journal of Physical Chemistry C. 120: 19862-19870. DOI: 10.1021/Acs.Jpcc.6B06997 |
0.62 |
|
| 2016 |
Page AJ, Mitchell I, Li H, Wang Y, Jiao M, Irle S, Morokuma K. Spanning the “Parameter Space” of Chemical Vapor Deposition Graphene Growth with Quantum Chemical Simulations The Journal of Physical Chemistry C. 120: 13851-13864. DOI: 10.1021/Acs.Jpcc.6B02673 |
0.447 |
|
| 2016 |
Hayashi T, Hijikata Y, Page A, Jiang D, Irle S. Theoretical analysis of structural diversity of covalent organic framework: Stacking isomer structures thermodynamics and kinetics Chemical Physics Letters. 664: 101-107. DOI: 10.1016/J.Cplett.2016.09.071 |
0.623 |
|
| 2016 |
Ito S, Irle S, Okamoto Y. Implementation of replica-exchange umbrella sampling in the DFTB+ semiempirical quantum chemistry package Computer Physics Communications. DOI: 10.1016/J.Cpc.2016.02.010 |
0.566 |
|
| 2016 |
Witek HA, Irle S. Diversity in electronic structure and vibrational properties of fullerene isomers correlates with cage curvature Carbon. 100: 484-491. DOI: 10.1016/J.Carbon.2016.01.015 |
0.641 |
|
| 2016 |
Witek HA, Chou CP, Mazur G, Nishimura Y, Irle S, Aradi B, Frauenheim T, Morokuma K. Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals Journal of the Chinese Chemical Society. 63: 57-68. DOI: 10.1002/Jccs.201500066 |
0.735 |
|
| 2015 |
Usui K, Ando M, Yokogawa D, Irle S. Understanding the On-Off Switching Mechanism in Cationic Tetravalent Group-V-Based Fluoride Molecular Sensors Using Orbital Analysis. The Journal of Physical Chemistry. A. PMID 26647787 DOI: 10.1021/Acs.Jpca.5B09709 |
0.784 |
|
| 2015 |
Nishimoto Y, Nakata H, Fedorov DG, Irle S. Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method. The Journal of Physical Chemistry Letters. 6: 5034-9. PMID 26623658 DOI: 10.1021/Acs.Jpclett.5B02490 |
0.729 |
|
| 2015 |
Kowalczyk T, Le K, Irle S. Self-consistent optimization of excited states within density-functional tight-binding. Journal of Chemical Theory and Computation. PMID 26587877 DOI: 10.1021/Acs.Jctc.5B00734 |
0.724 |
|
| 2015 |
Chou CP, Nishimura Y, Fan CC, Mazur G, Irle S, Witek HA. Automatized Parameterization of DFTB using Particle Swarm Optimization. Journal of Chemical Theory and Computation. PMID 26587758 DOI: 10.1021/Acs.Jctc.5B00673 |
0.688 |
|
| 2015 |
Chen X, Addicoat M, Jin E, Xu H, Hayashi T, Xu F, Huang N, Irle S, Jiang D. Designed synthesis of double-stage two-dimensional covalent organic frameworks. Scientific Reports. 5: 14650. PMID 26456081 DOI: 10.1038/Srep14650 |
0.584 |
|
| 2015 |
Dalapati S, Addicoat M, Jin S, Sakurai T, Gao J, Xu H, Irle S, Seki S, Jiang D. Rational design of crystalline supermicroporous covalent organic frameworks with triangular topologies. Nature Communications. 6: 7786. PMID 26178865 DOI: 10.1038/Ncomms8786 |
0.59 |
|
| 2015 |
Lee JW, Hirota T, Kumar A, Kim NJ, Irle S, Kay SA. Development of Small-Molecule Cryptochrome Stabilizer Derivatives as Modulators of the Circadian Clock. Chemmedchem. 10: 1489-97. PMID 26174033 DOI: 10.1002/Cmdc.201500260 |
0.772 |
|
| 2015 |
Page AJ, Saha S, Li HB, Irle S, Morokuma K. Quantum Chemical Simulation of Carbon Nanotube Nucleation on Al2O3 Catalysts via CH4 Chemical Vapor Deposition. Journal of the American Chemical Society. PMID 26148208 DOI: 10.1021/Jacs.5B02952 |
0.73 |
|
| 2015 |
Jin S, Supur M, Addicoat M, Furukawa K, Chen L, Nakamura T, Fukuzumi S, Irle S, Jiang D. Creation of Superheterojunction Polymers via Direct Polycondensation: Segregated and Bicontinuous Donor-Acceptor π-Columnar Arrays in Covalent Organic Frameworks for Long-Lived Charge Separation. Journal of the American Chemical Society. 137: 7817-27. PMID 26030399 DOI: 10.1021/Jacs.5B03553 |
0.607 |
|
| 2015 |
Oshima T, Yamanaka I, Kumar A, Yamaguchi J, Nishiwaki-Ohkawa T, Muto K, Kawamura R, Hirota T, Yagita K, Irle S, Kay SA, Yoshimura T, Itami K. C-H activation generates period-shortening molecules that target cryptochrome in the mammalian circadian clock. Angewandte Chemie (International Ed. in English). 54: 7193-7. PMID 25960183 DOI: 10.1002/Anie.201502942 |
0.758 |
|
| 2015 |
Lim HE, Miyata Y, Fujihara M, Okada S, Liu Z, Arifin, Sato K, Omachi H, Kitaura R, Irle S, Suenaga K, Shinohara H. Fabrication and optical probing of highly extended, ultrathin graphene nanoribbons in carbon nanotubes. Acs Nano. 9: 5034-40. PMID 25868574 DOI: 10.1021/Nn507408M |
0.318 |
|
| 2015 |
Page AJ, Ding F, Irle S, Morokuma K. Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review. Reports On Progress in Physics. Physical Society (Great Britain). 78: 036501. PMID 25746411 DOI: 10.1088/0034-4885/78/3/036501 |
0.476 |
|
| 2015 |
Chen X, Addicoat M, Jin E, Zhai L, Xu H, Huang N, Guo Z, Liu L, Irle S, Jiang D. Locking covalent organic frameworks with hydrogen bonds: general and remarkable effects on crystalline structure, physical properties, and photochemical activity. Journal of the American Chemical Society. 137: 3241-7. PMID 25706112 DOI: 10.1021/Ja509602C |
0.642 |
|
| 2015 |
Liu B, Liu J, Li HB, Bhola R, Jackson EA, Scott LT, Page A, Irle S, Morokuma K, Zhou C. Nearly exclusive growth of small diameter semiconducting single-wall carbon nanotubes from organic chemistry synthetic end-cap molecules. Nano Letters. 15: 586-95. PMID 25521257 DOI: 10.1021/Nl504066F |
0.487 |
|
| 2015 |
Yamaguchi E, Fukazawa A, Kosaka Y, Yokogawa D, Irle S, Yamaguchi S. A benzophosphole P-oxide with an electron-donating group at 3-position: Enhanced fluorescence in polar solvents Bulletin of the Chemical Society of Japan. 88: 1545-1552. DOI: 10.1246/Bcsj.20150238 |
0.618 |
|
| 2015 |
Dalapati S, Addicoat M, Jin S, Sakurai T, Gao J, Xu H, Irle S, Seki S, Jiang D. Rational design of crystalline supermicroporous covalent organic frameworks with triangular topologies Nature Communications. 6. DOI: 10.1038/ncomms8786 |
0.504 |
|
| 2015 |
Nishimoto Y, Nakata H, Fedorov DG, Irle S. Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method Journal of Physical Chemistry Letters. 6: 5034-5039. DOI: 10.1021/acs.jpclett.5b02490 |
0.69 |
|
| 2015 |
Nishimoto Y, Fedorov DG, Irle S. Third-order density-functional tight-binding combined with the fragment molecular orbital method Chemical Physics Letters. 636: 90-96. DOI: 10.1016/J.Cplett.2015.07.022 |
0.717 |
|
| 2015 |
Ito S, Okamoto Y, Irle S. Implementation of Replica-Exchange Umbrella Sampling to the DFTB+ Simulation Package Biophysical Journal. 108: 159a. DOI: 10.1016/J.Bpj.2014.11.876 |
0.57 |
|
| 2015 |
Lee JW, Hirota T, Kumar A, Kim N, Irle S, Kay SA. Cover Picture: Development of Small-Molecule Cryptochrome Stabilizer Derivatives as Modulators of the Circadian Clock (ChemMedChem 9/2015) Chemmedchem. 10: 1449-1449. DOI: 10.1002/Cmdc.201500345 |
0.752 |
|
| 2015 |
Oshima T, Yamanaka I, Kumar A, Yamaguchi J, Nishiwaki-Ohkawa T, Muto K, Kawamura R, Hirota T, Yagita K, Irle S, Kay SA, Yoshimura T, Itami K. Back Cover: CH Activation Generates Period-Shortening Molecules That Target Cryptochrome in the Mammalian Circadian Clock (Angew. Chem. Int. Ed. 24/2015) Angewandte Chemie International Edition. 54: 7200-7200. DOI: 10.1002/Anie.201504172 |
0.748 |
|
| 2015 |
Oshima T, Yamanaka I, Kumar A, Yamaguchi J, Nishiwaki-Ohkawa T, Muto K, Kawamura R, Hirota T, Yagita K, Irle S, Kay SA, Yoshimura T, Itami K. Rücktitelbild: CH Activation Generates Period-Shortening Molecules That Target Cryptochrome in the Mammalian Circadian Clock (Angew. Chem. 24/2015) Angewandte Chemie. 127: 7306-7306. DOI: 10.1002/Ange.201504172 |
0.747 |
|
| 2014 |
Reddy VS, Camacho C, Xia J, Jasti R, Irle S. Quantum Dynamics Simulations Reveal Vibronic Effects on the Optical Properties of [n]Cycloparaphenylenes. Journal of Chemical Theory and Computation. 10: 4025-36. PMID 26588546 DOI: 10.1021/Ct500524Y |
0.641 |
|
| 2014 |
Nishimoto Y, Fedorov DG, Irle S. Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. 10: 4801-12. PMID 26584367 DOI: 10.1021/Ct500489D |
0.714 |
|
| 2014 |
Nishimura Y, Lee YP, Irle S, Witek HA. Critical interpretation of CH- and OH- stretching regions for infrared spectra of methanol clusters (CH₃OH)n (n = 2-5) using self-consistent-charge density functional tight-binding molecular dynamics simulations. The Journal of Chemical Physics. 141: 094303. PMID 25194368 DOI: 10.1063/1.4893952 |
0.718 |
|
| 2014 |
Goyal P, Qian HJ, Irle S, Lu X, Roston D, Mori T, Elstner M, Cui Q. Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models. The Journal of Physical Chemistry. B. 118: 11007-27. PMID 25166899 DOI: 10.1021/Jp503372V |
0.654 |
|
| 2014 |
Suzuki N, Fukazawa A, Nagura K, Saito S, Kitoh-Nishioka H, Yokogawa D, Irle S, Yamaguchi S. A strap strategy for construction of an excited-state intramolecular proton transfer (ESIPT) system with dual fluorescence. Angewandte Chemie (International Ed. in English). 53: 8231-5. PMID 24931485 DOI: 10.1002/Anie.201404867 |
0.776 |
|
| 2014 |
Nishimoto Y, Yokogawa D, Yoshikawa H, Awaga K, Irle S. Super-reduced polyoxometalates: excellent molecular cluster battery components and semipermeable molecular capacitors. Journal of the American Chemical Society. 136: 9042-52. PMID 24885348 DOI: 10.1021/Ja5032369 |
0.781 |
|
| 2014 |
Jin S, Sakurai T, Kowalczyk T, Dalapati S, Xu F, Wei H, Chen X, Gao J, Seki S, Irle S, Jiang D. Two-dimensional tetrathiafulvalene covalent organic frameworks: towards latticed conductive organic salts. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 14608-13. PMID 24782435 DOI: 10.1002/Chem.201402844 |
0.715 |
|
| 2014 |
Yuan C, Saito S, Camacho C, Kowalczyk T, Irle S, Yamaguchi S. Hybridization of a flexible cyclooctatetraene core and rigid aceneimide wings for multiluminescent flapping π systems. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 2193-200. PMID 24458337 DOI: 10.1002/Chem.201303955 |
0.726 |
|
| 2014 |
Xu H, Chen X, Gao J, Lin J, Addicoat M, Irle S, Jiang D. Catalytic covalent organic frameworks via pore surface engineering. Chemical Communications (Cambridge, England). 50: 1292-4. PMID 24352109 DOI: 10.1039/C3Cc48813F |
0.562 |
|
| 2014 |
Wang Y, Page AJ, Li HB, Qian HJ, Jiao MG, Wu ZJ, Morokuma K, Irle S. Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations. Nanoscale. 6: 140-4. PMID 24202187 DOI: 10.1039/C3Nr04694J |
0.678 |
|
| 2014 |
Ito S, Okamoto Y, Irle S. 3P011 Implementation of Replica-Exchange Umbrella Sampling to the DFTB+ Simulation Package(01A. Protein: Structure,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014)) Seibutsu Butsuri. 54: S250. DOI: 10.2142/Biophys.54.S250_5 |
0.499 |
|
| 2014 |
Li HB, Page AJ, Hettich C, Aradi B, Köhler C, Frauenheim T, Irle S, Morokuma K. Graphene nucleation on a surface-molten copper catalyst: Quantum chemical molecular dynamics simulations Chemical Science. 5: 3493-3500. DOI: 10.1039/C4Sc00491D |
0.449 |
|
| 2014 |
Kushida T, Camacho C, Shuto A, Irle S, Muramatsu M, Katayama T, Ito S, Nagasawa Y, Miyasaka H, Sakuda E, Kitamura N, Zhou Z, Wakamiya A, Yamaguchi S. Constraint-induced structural deformation of planarized triphenylboranes in the excited state Chem. Sci.. 5: 1296-1304. DOI: 10.1039/C3Sc52751D |
0.355 |
|
| 2014 |
Jiao M, Qian H, Page A, Li K, Wang Y, Wu Z, Irle S, Morokuma K. Graphene nucleation from amorphous nickel carbides: QM/MD studies on the role of subsurface carbon density Journal of Physical Chemistry C. 118: 11078-11084. DOI: 10.1021/Jp4123612 |
0.682 |
|
| 2014 |
Nishimoto Y, Fedorov DG, Irle S. Density-functional tight-binding combined with the fragment molecular orbital method Journal of Chemical Theory and Computation. 10: 4801-4812. DOI: 10.1021/ct500489d |
0.674 |
|
| 2014 |
Nishimura Y, Yokogawa D, Irle S. Theoretical study of cellobiose hydrolysis to glucose in ionic liquids Chemical Physics Letters. 603: 7-12. DOI: 10.1016/J.Cplett.2014.04.014 |
0.708 |
|
| 2014 |
Sado Y, Aoyagi S, Izumi N, Kitaura R, Kowalczyk T, Wang J, Irle S, Nishibori E, Sugimoto K, Shinohara H. Structure of Tm2 and Tm2C2 encapsulated in low-symmetry C82(Cs(6)) fullerene cage by single crystal X-ray diffraction Chemical Physics Letters. 600: 38-42. DOI: 10.1016/J.Cplett.2014.03.047 |
0.704 |
|
| 2014 |
Ogasawara N, Norimatsu W, Irle S, Kusunoki M. Growth mechanisms and selectivity for graphene or carbon nanotube formation on SiC (0 0 0 1 ̄): A density-functional tight-binding molecular dynamics study Chemical Physics Letters. 595: 266-271. DOI: 10.1016/J.Cplett.2014.02.019 |
0.337 |
|
| 2014 |
Wang Y, Gao X, Qian HJ, Ohta Y, Wu X, Eres G, Morokuma K, Irle S. Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes Carbon. 72: 22-37. DOI: 10.1016/J.Carbon.2014.01.020 |
0.71 |
|
| 2014 |
Wongchoosuk C, Wang Y, Kerdcharoen T, Irle S. Nonequilibrium quantum chemical molecular dynamics simulations of C60 to SiC heterofullerene conversion Carbon. 68: 285-295. DOI: 10.1016/J.Carbon.2013.11.003 |
0.401 |
|
| 2014 |
Nishimoto Y, Yoshikawa H, Awaga K, Lundberg M, Irle S. Back Cover: Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12
cluster upon super-reduction (Phys. Status Solidi RRL 6/2014) Physica Status Solidi (Rrl) - Rapid Research Letters. 8. DOI: 10.1002/Pssr.201470533 |
0.683 |
|
| 2014 |
Nishimoto Y, Yoshikawa H, Awaga K, Lundberg M, Irle S. Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12
cluster upon super-reduction Physica Status Solidi (Rrl) - Rapid Research Letters. 8: 517-521. DOI: 10.1002/Pssr.201409094 |
0.686 |
|
| 2014 |
Jin S, Sakurai T, Kowalczyk T, Dalapati S, Xu F, Wei H, Chen X, Gao J, Seki S, Irle S, Jiang D. Back Cover: Two-Dimensional Tetrathiafulvalene Covalent Organic Frameworks: Towards Latticed Conductive Organic Salts (Chem. Eur. J. 45/2014) Chemistry - a European Journal. 20: 14904-14904. DOI: 10.1002/Chem.201490189 |
0.687 |
|
| 2014 |
Yuan C, Saito S, Camacho C, Kowalczyk T, Irle S, Yamaguchi S. Inside Cover: Hybridization of a Flexible Cyclooctatetraene Core and Rigid Aceneimide Wings for Multiluminescent Flapping π Systems (Chem. Eur. J. 8/2014) Chemistry - a European Journal. 20: 2086-2086. DOI: 10.1002/Chem.201490028 |
0.692 |
|
| 2013 |
Addicoat MA, Nishimura Y, Sato T, Tsuneda T, Irle S. Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer. Journal of Chemical Theory and Computation. 9: 3848-54. PMID 26584130 DOI: 10.1021/Ct4003515 |
0.706 |
|
| 2013 |
Guo J, Xu Y, Jin S, Chen L, Kaji T, Honsho Y, Addicoat MA, Kim J, Saeki A, Ihee H, Seki S, Irle S, Hiramoto M, Gao J, Jiang D. Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π clouds. Nature Communications. 4: 2736. PMID 24220603 DOI: 10.1038/Ncomms3736 |
0.657 |
|
| 2013 |
Lim HE, Miyata Y, Kitaura R, Nishimura Y, Nishimoto Y, Irle S, Warner JH, Kataura H, Shinohara H. Growth of carbon nanotubes via twisted graphene nanoribbons. Nature Communications. 4: 2548. PMID 24091379 DOI: 10.1038/Ncomms3548 |
0.741 |
|
| 2013 |
Addicoat MA, Fukuoka S, Page AJ, Irle S. Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids Journal of Computational Chemistry. 34: 2591-2600. PMID 24022891 DOI: 10.1002/Jcc.23420 |
0.602 |
|
| 2013 |
Fukazawa A, Karasawa T, Zhang H, Minemura K, Camacho C, Wang J, Irle S, Yamaguchi S. Photochemical double 5-exo cyclization of alkenyl-substituted dithienylacetylenes: efficient synthesis of diarylated dithienofulvalenes. Angewandte Chemie (International Ed. in English). 52: 10519-23. PMID 23943526 DOI: 10.1002/Anie.201303738 |
0.308 |
|
| 2013 |
Yuan C, Saito S, Camacho C, Irle S, Hisaki I, Yamaguchi S. A π-conjugated system with flexibility and rigidity that shows environment-dependent RGB luminescence. Journal of the American Chemical Society. 135: 8842-5. PMID 23721361 DOI: 10.1021/Ja404198H |
0.309 |
|
| 2013 |
Page AJ, Chou CP, Pham BQ, Witek HA, Irle S, Morokuma K. Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra. Physical Chemistry Chemical Physics : Pccp. 15: 3725-35. PMID 23388654 DOI: 10.1039/C3Cp00094J |
0.683 |
|
| 2013 |
Jin S, Ding X, Feng X, Supur M, Furukawa K, Takahashi S, Addicoat M, El-Khouly ME, Nakamura T, Irle S, Fukuzumi S, Nagai A, Jiang D. Charge dynamics in a donor-acceptor covalent organic framework with periodically ordered bicontinuous heterojunctions. Angewandte Chemie (International Ed. in English). 52: 2017-21. PMID 23325571 DOI: 10.1002/Anie.201209513 |
0.612 |
|
| 2013 |
Chen X, Addicoat M, Irle S, Nagai A, Jiang D. Control of crystallinity and porosity of covalent organic frameworks by managing interlayer interactions based on self-complementary π-electronic force. Journal of the American Chemical Society. 135: 546-9. PMID 23270524 DOI: 10.1021/Ja3100319 |
0.581 |
|
| 2013 |
Qi S, Iida H, Liu L, Irle S, Hu W, Yashima E. Electrical switching behavior of a [60]fullerene-based molecular wire encapsulated in a syndiotactic poly(methyl methacrylate) helical cavity. Angewandte Chemie (International Ed. in English). 52: 1049-53. PMID 23239517 DOI: 10.1002/Anie.201208481 |
0.382 |
|
| 2013 |
Chandrakumar KR, Readle JD, Rouleau C, Puretzky A, Geohegan DB, More K, Krishnan V, Tian M, Duscher G, Sumpter B, Irle S, Morokuma K. High-temperature transformation of Fe-decorated single-wall carbon nanohorns to nanooysters: a combined experimental and theoretical study. Nanoscale. 5: 1849-57. PMID 23223914 DOI: 10.1039/C2Nr31788E |
0.473 |
|
| 2013 |
Taniguchi T, Wang J, Irle S, Yamaguchi S. TICT fluorescence of N-borylated 2,5-diarylpyrroles: a gear like dual motion in the excited state. Dalton Transactions (Cambridge, England : 2003). 42: 620-4. PMID 23108218 DOI: 10.1039/C2Dt32134C |
0.33 |
|
| 2013 |
Morita M, Norimatsu W, Qian HJ, Irle S, Kusunoki M. Atom-by-atom simulations of graphene growth by decomposition of SiC (0001): Impact of the substrate steps Applied Physics Letters. 103. DOI: 10.1063/1.4824425 |
0.627 |
|
| 2013 |
Jin S, Furukawa K, Addicoat M, Chen L, Takahashi S, Irle S, Nakamura T, Jiang D. Large pore donor–acceptor covalent organic frameworks Chemical Science. 4: 4505. DOI: 10.1039/C3Sc52034J |
0.595 |
|
| 2013 |
Camacho C, Niehaus TA, Itami K, Irle S. Origin of the size-dependent fluorescence blueshift in [n]cycloparaphenylenes Chem. Sci.. 4: 187-195. DOI: 10.1039/C2Sc20878D |
0.312 |
|
| 2013 |
Li HB, Page AJ, Irle S, Morokuma K. Temperature dependence of catalyst-free chirality-controlled single-walled carbon nanotube growth from organic templates Journal of Physical Chemistry Letters. 4: 3176-3180. DOI: 10.1021/Jz4015647 |
0.448 |
|
| 2013 |
Li HB, Page AJ, Irle S, Morokuma K. Revealing the dual role of hydrogen for growth inhibition and defect healing in polycyclic aromatic hydrocarbon formation: QM/MD simulations Journal of Physical Chemistry Letters. 4: 2323-2327. DOI: 10.1021/Jz400925F |
0.483 |
|
| 2013 |
Page AJ, Wang Y, Li HB, Irle S, Morokuma K. Nucleation of graphene precursors on transition metal surfaces: Insights from theoretical simulations Journal of Physical Chemistry C. 117: 14858-14864. DOI: 10.1021/Jp404326D |
0.487 |
|
| 2013 |
Chandrakumar KRS, Page AJ, Irle S, Morokuma K. Carbon coating precedes SWCNT nucleation on silicon nanoparticles: Insights from QM/MD simulations Journal of Physical Chemistry C. 117: 4238-4244. DOI: 10.1021/Jp3098999 |
0.475 |
|
| 2013 |
Chen X, Addicoat M, Irle S, Nagai A, Jiang D. Control of crystallinity and porosity of covalent organic frameworks by managing interlayer interactions based on self-complementary π-electronic force Journal of the American Chemical Society. 135: 546-549. DOI: 10.1021/ja3100319 |
0.539 |
|
| 2013 |
Jin S, Ding X, Feng X, Supur M, Furukawa K, Takahashi S, Addicoat M, El-Khouly ME, Nakamura T, Irle S, Fukuzumi S, Nagai A, Jiang D. Inside Back Cover: Charge Dynamics in A Donor-Acceptor Covalent Organic Framework with Periodically Ordered Bicontinuous Heterojunctions (Angew. Chem. Int. Ed. 7/2013) Angewandte Chemie International Edition. 52: 2127-2127. DOI: 10.1002/Anie.201300346 |
0.583 |
|
| 2013 |
Jin S, Ding X, Feng X, Supur M, Furukawa K, Takahashi S, Addicoat M, El-Khouly ME, Nakamura T, Irle S, Fukuzumi S, Nagai A, Jiang D. Charge dynamics in a donor-acceptor covalent organic framework with periodically ordered bicontinuous heterojunctions Angewandte Chemie - International Edition. 52: 2017-2021. DOI: 10.1002/anie.201209513 |
0.547 |
|
| 2013 |
Jin S, Ding X, Feng X, Supur M, Furukawa K, Takahashi S, Addicoat M, El-Khouly ME, Nakamura T, Irle S, Fukuzumi S, Nagai A, Jiang D. Innenrücktitelbild: Charge Dynamics in A Donor-Acceptor Covalent Organic Framework with Periodically Ordered Bicontinuous Heterojunctions (Angew. Chem. 7/2013) Angewandte Chemie. 125: 2181-2181. DOI: 10.1002/Ange.201300346 |
0.581 |
|
| 2012 |
Page AJ, Isomoto T, Knaup JM, Irle S, Morokuma K. Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium. Journal of Chemical Theory and Computation. 8: 4019-4028. PMID 26605569 DOI: 10.1021/Ct3004639 |
0.471 |
|
| 2012 |
Addicoat MA, Page AJ, Brain ZE, Flack L, Morokuma K, Irle S. Optimization of a Genetic Algorithm for the Functionalization of Fullerenes. Journal of Chemical Theory and Computation. 8: 1841-51. PMID 26593675 DOI: 10.1021/Ct300190U |
0.667 |
|
| 2012 |
Jakowski J, Irle S, Sumpter BG, Morokuma K. Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics. The Journal of Physical Chemistry Letters. 3: 1536-42. PMID 26285634 DOI: 10.1021/Jz3004377 |
0.468 |
|
| 2012 |
Li HB, Page AJ, Irle S, Morokuma K. Single-walled carbon nanotube growth from chiral carbon nanorings: prediction of chirality and diameter influence on growth rates. Journal of the American Chemical Society. 134: 15887-96. PMID 22928987 DOI: 10.1021/Ja305769V |
0.443 |
|
| 2012 |
Li HB, Page AJ, Wang Y, Irle S, Morokuma K. Sub-surface nucleation of graphene precursors near a Ni(111) step-edge. Chemical Communications (Cambridge, England). 48: 7937-9. PMID 22763640 DOI: 10.1039/C2Cc32995F |
0.454 |
|
| 2012 |
Wang Y, Qian HJ, Morokuma K, Irle S. Coupled cluster and density functional theory calculations of atomic hydrogen chemisorption on pyrene and coronene as model systems for graphene hydrogenation. The Journal of Physical Chemistry. A. 116: 7154-60. PMID 22646976 DOI: 10.1021/Jp3023666 |
0.707 |
|
| 2012 |
Feng X, Chen L, Honsho Y, Saengsawang O, Liu L, Wang L, Saeki A, Irle S, Seki S, Dong Y, Jiang D. An ambipolar conducting covalent organic framework with self-sorted and periodic electron donor-acceptor ordering. Advanced Materials (Deerfield Beach, Fla.). 24: 3026-31. PMID 22576320 DOI: 10.1002/Adma.201201185 |
0.406 |
|
| 2012 |
Kim J, Page AJ, Irle S, Morokuma K. Dynamics of local chirality during SWCNT growth: armchair versus zigzag nanotubes. Journal of the American Chemical Society. 134: 9311-9. PMID 22571240 DOI: 10.1021/Ja301299T |
0.564 |
|
| 2012 |
Li HB, Page AJ, Irle S, Morokuma K. Theoretical insights into chirality-controlled SWCNT growth from a cycloparaphenylene template. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1479-85. PMID 22392905 DOI: 10.1002/Cphc.201200055 |
0.49 |
|
| 2012 |
Wang H, Hamanaka S, Nishimoto Y, Irle S, Yokoyama T, Yoshikawa H, Awaga K. In operando X-ray absorption fine structure studies of polyoxometalate molecular cluster batteries: polyoxometalates as electron sponges. Journal of the American Chemical Society. 134: 4918-24. PMID 22352694 DOI: 10.1021/Ja2117206 |
0.689 |
|
| 2012 |
Feng X, Liu L, Honsho Y, Saeki A, Seki S, Irle S, Dong Y, Nagai A, Jiang D. High-rate charge-carrier transport in porphyrin covalent organic frameworks: switching from hole to electron to ambipolar conduction. Angewandte Chemie (International Ed. in English). 51: 2618-22. PMID 22290932 DOI: 10.1002/Anie.201106203 |
0.419 |
|
| 2012 |
Wang J, Wang Y, Taniguchi T, Yamaguchi S, Irle S. Substituent effects on twisted internal charge transfer excited states of N-borylated carbazoles and (diphenylamino)boranes. The Journal of Physical Chemistry. A. 116: 1151-8. PMID 22208822 DOI: 10.1021/Jp209264J |
0.414 |
|
| 2012 |
Jakowski J, Irle S, Morokuma K. Time-dependent quantum dynamical simulations of C2 condensation under extreme conditions. Physical Chemistry Chemical Physics : Pccp. 14: 6273-9. PMID 22146832 DOI: 10.1039/C1Cp22035G |
0.518 |
|
| 2012 |
Jakowski J, Irle S, Sumpter BG, Morokuma K. Modeling charge transfer in fullerene collisions via real-time electron dynamics Journal of Physical Chemistry Letters. 3: 1536-1542. DOI: 10.1021/jz3004377 |
0.357 |
|
| 2012 |
Marahatta AB, Kanno M, Hoki K, Setaka W, Irle S, Kono H. Theoretical Investigation of the Structures and Dynamics of Crystalline Molecular Gyroscopes The Journal of Physical Chemistry C. 116: 24845-24854. DOI: 10.1021/Jp308974J |
0.363 |
|
| 2012 |
Fujihara M, Miyata Y, Kitaura R, Nishimura Y, Camacho C, Irle S, Iizumi Y, Okazaki T, Shinohara H. Dimerization-Initiated Preferential Formation of Coronene-Based Graphene Nanoribbons in Carbon Nanotubes The Journal of Physical Chemistry C. 116: 15141-15145. DOI: 10.1021/Jp3037268 |
0.565 |
|
| 2012 |
Page AJ, Isomoto T, Knaup JM, Irle S, Morokuma K. Effects of molecular dynamics thermostats on descriptions of chemical nonequilibrium Journal of Chemical Theory and Computation. 8: 4019-4028. DOI: 10.1021/ct3004639 |
0.37 |
|
| 2012 |
Addicoat MA, Page AJ, Brain ZE, Flack L, Morokuma K, Irle S. Optimization of a genetic algorithm for the functionalization of fullerenes Journal of Chemical Theory and Computation. 8: 1841-1851. DOI: 10.1021/ct300190u |
0.561 |
|
| 2012 |
Nishimoto Y, Wang Z, Morokuma K, Irle S. Molecular and electronic structures of endohedral fullerenes, Sc 2C 2@C 3v-C 82 and Sc 2@C 3v-C 82: Benchmark for SCC-DFTB and proposal of new inner cluster structures Physica Status Solidi (B) Basic Research. 249: 324-334. DOI: 10.1002/Pssb.201100767 |
0.724 |
|
| 2012 |
Li H, Page AJ, Irle S, Morokuma K. Cover Picture: Theoretical Insights into Chirality-Controlled SWCNT Growth from a Cycloparaphenylene Template (ChemPhysChem 6/2012) Chemphyschem. 13: 1365-1365. DOI: 10.1002/Cphc.201290024 |
0.406 |
|
| 2012 |
Qi S, Iida H, Liu L, Irle S, Hu W, Yashima E. Inside Cover: Electrical Switching Behavior of a [60]Fullerene-Based Molecular Wire Encapsulated in a Syndiotactic Poly(methyl methacrylate) Helical Cavity (Angew. Chem. Int. Ed. 3/2013) Angewandte Chemie International Edition. 52: 774-774. DOI: 10.1002/Anie.201209492 |
0.389 |
|
| 2012 |
Qi S, Iida H, Liu L, Irle S, Hu W, Yashima E. Innentitelbild: Electrical Switching Behavior of a [60]Fullerene-Based Molecular Wire Encapsulated in a Syndiotactic Poly(methyl methacrylate) Helical Cavity (Angew. Chem. 3/2013) Angewandte Chemie. 125: 804-804. DOI: 10.1002/Ange.201209492 |
0.385 |
|
| 2012 |
Paris A, Verbitskiy N, Nefedov A, Wang Y, Fedorov A, Haberer D, Oehzelt M, Petaccia L, Usachov D, Vyalikh D, Sachdev H, Wöll C, Knupfer M, Büchner B, Calliari L, ... ... Irle S, et al. Kinetic Isotope Effect in the Hydrogenation and Deuteration of Graphene Advanced Functional Materials. 23: 1628-1635. DOI: 10.1002/Adfm.201202355 |
0.387 |
|
| 2011 |
Qian HJ, van Duin AC, Morokuma K, Irle S. Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials. Journal of Chemical Theory and Computation. 7: 2040-2048. PMID 26606475 DOI: 10.1021/Ct200197V |
0.701 |
|
| 2011 |
Fedorov AS, Fedorov DA, Kuzubov AA, Avramov PV, Nishimura Y, Irle S, Witek HA. Relative isomer abundance of fullerenes and carbon nanotubes correlates with kinetic stability. Physical Review Letters. 107: 175506. PMID 22107538 DOI: 10.1103/Physrevlett.107.175506 |
0.71 |
|
| 2011 |
Kim J, Irle S, Morokuma K. Determination of local chirality in irregular single-walled carbon nanotubes based on individual hexagons. Physical Review Letters. 107: 175505. PMID 22107537 DOI: 10.1103/Physrevlett.107.175505 |
0.551 |
|
| 2011 |
Gao X, Wang Y, Liu X, Chan TL, Irle S, Zhao Y, Zhang SB. Regioselectivity control of graphene functionalization by ripples. Physical Chemistry Chemical Physics : Pccp. 13: 19449-53. PMID 21971281 DOI: 10.1039/C1Cp22491C |
0.342 |
|
| 2011 |
Wang Y, Page AJ, Nishimoto Y, Qian HJ, Morokuma K, Irle S. Template effect in the competition between Haeckelite and graphene growth on Ni(111): quantum chemical molecular dynamics simulations. Journal of the American Chemical Society. 133: 18837-42. PMID 21967405 DOI: 10.1021/Ja2064654 |
0.799 |
|
| 2011 |
Page AJ, Chandrakumar KR, Irle S, Morokuma K. Thermal annealing of SiC nanoparticles induces SWNT nucleation: evidence for a catalyst-independent VSS mechanism. Physical Chemistry Chemical Physics : Pccp. 13: 15673-80. PMID 21789319 DOI: 10.1039/C1Cp21236B |
0.44 |
|
| 2011 |
Kazachkin DV, Nishimura Y, Witek HA, Irle S, Borguet E. Dramatic reduction of IR vibrational cross sections of molecules encapsulated in carbon nanotubes. Journal of the American Chemical Society. 133: 8191-8. PMID 21561062 DOI: 10.1021/Ja108903U |
0.719 |
|
| 2011 |
Page AJ, Chandrakumar KR, Irle S, Morokuma K. SWNT nucleation from carbon-coated SiO2 nanoparticles via a vapor-solid-solid mechanism. Journal of the American Chemical Society. 133: 621-8. PMID 21142071 DOI: 10.1021/Ja109018H |
0.459 |
|
| 2011 |
Knaup JM, Morokuma K, Irle S. A simulation of possible carbon nanotubes slitting in a CMOS compatible way Materials Express. 1: 343-349. DOI: 10.1166/Mex.2011.1034 |
0.441 |
|
| 2011 |
Okamoto Y, Kawamura F, Ohta Y, Page AJ, Irle S, Morokuma K. Self-consistent-charge density-functional tight-binding/MD simulation of transition metal catalyst particle melting and carbide formation Journal of Computational and Theoretical Nanoscience. 8: 1755-1763. DOI: 10.1166/Jctn.2011.1879 |
0.454 |
|
| 2011 |
Kim J, Irle S, Morokuma K. Determination of local chirality in irregular single-walled carbon nanotubes based on individual iexagons Physical Review Letters. 107. DOI: 10.1103/PhysRevLett.107.175505 |
0.339 |
|
| 2011 |
Fukazawa A, Yamaguchi E, Ito E, Yamada H, Wang J, Irle S, Yamaguchi S. Zwitterionic ladder stilbenes with phosphonium and borate bridges: Intramolecular cascade cyclization and structure-photophysical properties relationship Organometallics. 30: 3870-3879. DOI: 10.1021/Om200453W |
0.347 |
|
| 2011 |
Saha B, Irle S, Morokuma K. Hot giant fullerenes eject and capture C2 molecules: QM/MD simulations with constant density Journal of Physical Chemistry C. 115: 22707-22716. DOI: 10.1021/Jp203614E |
0.513 |
|
| 2011 |
Zhao C, Kitaura R, Hara H, Irle S, Shinohara H. Growth of Linear Carbon Chains inside Thin Double-Wall Carbon Nanotubes The Journal of Physical Chemistry C. 115: 13166-13170. DOI: 10.1021/Jp201647M |
0.331 |
|
| 2011 |
Page AJ, Chandrakumar KRS, Irle S, Morokuma K. Do SiO2 and carbon-doped SiO2 nanoparticles melt? Insights from QM/MD simulations and ramifications regarding carbon nanotube growth Chemical Physics Letters. 508: 235-241. DOI: 10.1016/J.Cplett.2011.01.075 |
0.441 |
|
| 2011 |
Jakowski J, Irle S, Morokuma K. Quantum chemistry: Propagation of electronic structure on a GPU Gpu Computing Gems Emerald Edition. 59-73. DOI: 10.1016/B978-0-12-384988-5.00005-X |
0.347 |
|
| 2011 |
Rodríguez-Fortea A, Irle S, Poblet JM. Fullerenes: Formation, stability, and reactivity Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 350-367. DOI: 10.1002/Wcms.21 |
0.345 |
|
| 2011 |
Lundberg M, Nishimoto Y, Irle S. Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems International Journal of Quantum Chemistry. 112: 1701-1711. DOI: 10.1002/Qua.23178 |
0.704 |
|
| 2010 |
Page AJ, Yamane H, Ohta Y, Irle S, Morokuma K. QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles. Journal of the American Chemical Society. 132: 15699-707. PMID 20961094 DOI: 10.1021/Ja106264Q |
0.452 |
|
| 2010 |
Page AJ, Ohta Y, Irle S, Morokuma K. Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods. Accounts of Chemical Research. 43: 1375-85. PMID 20954752 DOI: 10.1021/Ar100064G |
0.479 |
|
| 2010 |
Li W, Irle S, Witek HA. Convergence in the evolution of nanodiamond Raman spectra with particle size: a theoretical investigation. Acs Nano. 4: 4475-86. PMID 20731431 DOI: 10.1021/Nn1004205 |
0.629 |
|
| 2010 |
Saha B, Irle S, Morokuma K. Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations. The Journal of Chemical Physics. 132: 224303. PMID 20550393 DOI: 10.1063/1.3447895 |
0.472 |
|
| 2010 |
Gao X, Liu L, Irle S, Nagase S. Carbon spiral helix: a nanoarchitecture derived from monovacancy defects in graphene. Angewandte Chemie (International Ed. in English). 49: 3200-2. PMID 20333637 DOI: 10.1002/Anie.200907347 |
0.453 |
|
| 2010 |
Saha B, Shindo S, Irle S, Morokuma K. Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion. Acs Nano. 4: 583. PMID 20000403 DOI: 10.1021/nn901665j |
0.381 |
|
| 2010 |
Jakowski J, Irle S, Morokuma K. Collision-induced fusion of two C60 fullerenes: Quantum chemical molecular dynamics simulations Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.125443 |
0.469 |
|
| 2010 |
Xu SC, Irle S, Lin MC. Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Reactions of NO and NO2 with Monovacancy Defects on Graphite (0001) Surfaces The Journal of Physical Chemistry C. 114: 8375-8382. DOI: 10.1021/Jp911991K |
0.323 |
|
| 2010 |
Avramov PV, Minami S, Irle S, Chernozatonskii LA, Morokuma K. Atomic structure and energetic stability of complex chiral silicon nanowires Journal of Physical Chemistry C. 114: 14692-14696. DOI: 10.1021/Jp1016399 |
0.451 |
|
| 2010 |
Page AJ, Irle S, Morokuma K. Polyyne chain growth and ring collapse drives ni-catalyzed swnt growth: A QM/MD investigation Journal of Physical Chemistry C. 114: 8206-8211. DOI: 10.1021/Jp100790E |
0.465 |
|
| 2010 |
Page AJ, Minami S, Ohta Y, Irle S, Morokuma K. Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods Carbon. 48: 3014-3026. DOI: 10.1016/J.Carbon.2010.04.001 |
0.458 |
|
| 2010 |
Kazachkin DV, Nishimura Y, Irle S, Feng X, Vidic R, Borguet E. Temperature and pressure dependence of molecular adsorption on single wall carbon nanotubes and the existence of an "adsorption/desorption pressure gap" Carbon. 48: 1867-1875. DOI: 10.1016/J.Carbon.2009.11.018 |
0.554 |
|
| 2009 |
Ohta Y, Okamoto Y, Page AJ, Irle S, Morokuma K. Quantum chemical molecular dynamics simulation of single-walled carbon nanotube cap nucleation on an iron particle. Acs Nano. 3: 3413-20. PMID 19827761 DOI: 10.1021/Nn900784F |
0.501 |
|
| 2009 |
Saha B, Shindo S, Irle S, Morokuma K. Quantum chemical molecular dynamics simulations of dynamic fullerene self-assembly in benzene combustion. Acs Nano. 3: 2241-57. PMID 19702322 DOI: 10.1021/Nn900494S |
0.534 |
|
| 2009 |
Ohta Y, Okamoto Y, Irle S, Morokuma K. Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.195415 |
0.497 |
|
| 2009 |
Page AJ, Ohta Y, Okamoto Y, Irle S, Morokuma K. Defect healing during single-walled carbon nanotube growth: A density-functional tight-binding molecular dynamics investigation Journal of Physical Chemistry C. 113: 20198-20207. DOI: 10.1021/Jp9053549 |
0.481 |
|
| 2009 |
Avramov PV, Fedorov DG, Irle S, Kuzubov AA, Morokuma K. Strong electron correlations determine energetic stability and electronic properties of Er-doped Goldberg-type silicon quantum dots Journal of Physical Chemistry C. 113: 15964-15968. DOI: 10.1021/Jp904996E |
0.468 |
|
| 2009 |
Ito A, Wang Y, Irle S, Morokuma K, Nakamura H. Molecular dynamics simulation of hydrogen atom sputtering on the surface of graphite with defect and edge Journal of Nuclear Materials. 390: 183-187. DOI: 10.1016/J.Jnucmat.2009.01.163 |
0.513 |
|
| 2009 |
Ohta Y, Okamoto Y, Irle S, Morokuma K. Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster Carbon. 47: 1270-1275. DOI: 10.1016/J.Carbon.2009.01.003 |
0.468 |
|
| 2009 |
Irle S, Ohta Y, Okamoto Y, Page AJ, Wang Y, Morokuma K. Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review Nano Research. 2: 755-767. DOI: 10.1007/S12274-009-9078-8 |
0.515 |
|
| 2009 |
Małolepsza E, Lee Y, Witek HA, Irle S, Lin C, Hsieh H. Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42 International Journal of Quantum Chemistry. 109: 1999-2011. DOI: 10.1002/Qua.22027 |
0.644 |
|
| 2008 |
Ohta Y, Okamoto Y, Irle S, Morokuma K. Rapid growth of a single-walled carbon nanotube on an iron cluster: density-functional tight-binding molecular dynamics simulations. Acs Nano. 2: 1437-44. PMID 19206312 DOI: 10.1021/Nn8001906 |
0.494 |
|
| 2008 |
Kazachkin D, Nishimura Y, Irle S, Morokuma K, Vidic RD, Borguet E. Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: a combined temperature programmed desorption and theoretical study. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 7848-56. PMID 18613702 DOI: 10.1021/La800030Y |
0.624 |
|
| 2008 |
Ohta Y, Okamoto Y, Irle S, Morokuma K. Temperature Dependence of Iron-Catalyzed Continued Single-Walled Carbon Nanotube Growth Rates: Density Functional Tight-Binding Molecular Dynamics Simulations The Journal of Physical Chemistry C. 113: 159-169. DOI: 10.1021/Jp808493F |
0.486 |
|
| 2008 |
Wang Z, Irle S, Zheng G, Morokuma K. Analysis of the Relationship between Reaction Energies of Electrophilic SWNT Additions and Sidewall Curvature: Chiral Nanotubes The Journal of Physical Chemistry C. 112: 12697-12705. DOI: 10.1021/Jp802964C |
0.655 |
|
| 2007 |
Zheng G, Witek HA, Bobadova-Parvanova P, Irle S, Musaev DG, Prabhakar R, Morokuma K, Lundberg M, Elstner M, Köhler C, Frauenheim T. Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni. Journal of Chemical Theory and Computation. 3: 1349-67. PMID 26633208 DOI: 10.1021/Ct600312F |
0.743 |
|
| 2007 |
She C, Guo J, Irle S, Morokuma K, Mohler DL, Zabri H, Odobel F, Youm KT, Liu F, Hupp JT, Lian T. Comparison of interfacial electron transfer through carboxylate and phosphonate anchoring groups. The Journal of Physical Chemistry. A. 111: 6832-42. PMID 17518452 DOI: 10.1021/Jp0709003 |
0.423 |
|
| 2007 |
Zheng G, Wang Z, Irle S, Morokuma K. Quantum chemical molecular dynamics study of "shrinking" of hot giant fullerenes. Journal of Nanoscience and Nanotechnology. 7: 1662-9. PMID 17450940 DOI: 10.1166/Jnn.2007.451 |
0.668 |
|
| 2007 |
Małolepsza E, Witek HA, Irle S. Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C20-C36. The Journal of Physical Chemistry. A. 111: 6649-57. PMID 17429953 DOI: 10.1021/Jp068529R |
0.623 |
|
| 2007 |
Xu SC, Irle S, Musaev DG, Lin MC. Quantum chemical prediction of reaction pathways and rate constants for dissociative adsorption of CO(x) and NO(x) on the graphite (0001) surface. The Journal of Physical Chemistry. B. 110: 21135-44. PMID 17048937 DOI: 10.1021/Jp0642037 |
0.325 |
|
| 2007 |
IRLE S, ZHENG G, WANG Z, MOROKUMA K. THEORY–EXPERIMENT RELATIONSHIP OF THE "SHRINKING HOT GIANT" ROAD OF DYNAMIC FULLERENE SELF-ASSEMBLY IN HOT CARBON VAPOR Nano. 2: 21-30. DOI: 10.1142/S1793292007000362 |
0.683 |
|
| 2007 |
Wang Z, Irle S, Zheng G, Kusunoki M, Morokuma K. Carbon Nanotubes Grow on the C Face of SiC (0001̄) during Sublimation Decomposition: Quantum Chemical Molecular Dynamics Simulations The Journal of Physical Chemistry C. 111: 12960-12972. DOI: 10.1021/Jp072208D |
0.658 |
|
| 2006 |
Witek HA, Irle S, Zheng G, de Jong WA, Morokuma K. Modeling carbon nanostructures with the self-consistent charge density-functional tight-binding method: vibrational spectra and electronic structure of C(28), C(60), and C(70). The Journal of Chemical Physics. 125: 214706. PMID 17166039 DOI: 10.1063/1.2370877 |
0.762 |
|
| 2006 |
Zheng G, Wang Z, Irle S, Morokuma K. Origin of the linear relationship between CH2/NH/O-SWNT reaction energies and sidewall curvature: armchair nanotubes. Journal of the American Chemical Society. 128: 15117-26. PMID 17117863 DOI: 10.1021/Ja061306U |
0.619 |
|
| 2006 |
Irle S, Wang Z, Zheng G, Morokuma K, Kusunoki M. Theory and experiment agree: single-walled carbon nanotube caps grow catalyst-free with chirality preference on a SiC surface. The Journal of Chemical Physics. 125: 44702. PMID 16942169 DOI: 10.1063/1.2212402 |
0.656 |
|
| 2006 |
Irle S, Zheng G, Wang Z, Morokuma K. The C60 formation puzzle "solved": QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism. The Journal of Physical Chemistry. B. 110: 14531-45. PMID 16869552 DOI: 10.1021/Jp061173Z |
0.682 |
|
| 2006 |
Zheng G, Irle S, Morokuma K. Fe/C interactions during SWNT growth with C2 feedstock molecules: A quantum chemical molecular dynamics study. Journal of Nanoscience and Nanotechnology. 6: 1259-70. PMID 16792352 DOI: 10.1166/Jnn.2006.142 |
0.626 |
|
| 2006 |
Midey AJ, Viggiano AA, Zhang P, Irle S, Morokuma K. A study of the reaction of N+ with O2: experimental quantification of NO+(a 3Sigma+) production (298-500 K) and computational study of the overall reaction pathways. The Journal of Physical Chemistry. A. 110: 3080-6. PMID 16509629 DOI: 10.1021/Jp054376G |
0.445 |
|
| 2006 |
Xu SC, Irle S, Musaev DG, Lin MC. Quantum Chemical Study of the Dissociative Adsorption of OH and H2O on Pristine and Defective Graphite (0001) Surfaces: Reaction Mechanisms and Kinetics The Journal of Physical Chemistry C. 111: 1355-1365. DOI: 10.1021/Jp066142I |
0.307 |
|
| 2005 |
Feng X, Irle S, Witek H, Morokuma K, Vidic R, Borguet E. Sensitivity of ammonia interaction with single-walled carbon nanotube bundles to the presence of defect sites and functionalities. Journal of the American Chemical Society. 127: 10533-8. PMID 16045340 DOI: 10.1021/Ja042998U |
0.633 |
|
| 2005 |
Zheng G, Irle S, Morokuma K. Towards formation of buckminsterfullerene C60 in quantum chemical molecular dynamics. The Journal of Chemical Physics. 122: 14708. PMID 15638692 DOI: 10.1063/1.1825375 |
0.627 |
|
| 2005 |
Zheng G, Irle S, Morokuma K. Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers Chemical Physics Letters. 412: 210-216. DOI: 10.1016/J.Cplett.2005.06.105 |
0.626 |
|
| 2004 |
Witek HA, Irle S, Morokuma K. Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method. The Journal of Chemical Physics. 121: 5163-70. PMID 15352808 DOI: 10.1063/1.1775786 |
0.683 |
|
| 2004 |
Zheng G, Irle S, Elstner M, Morokuma K. Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes† The Journal of Physical Chemistry A. 108: 3182-3194. DOI: 10.1021/Jp0373090 |
0.662 |
|
| 2004 |
Williams S, Knighton WB, Midey AJ, Viggiano AA, Irle S, Wang Q, Morokuma K. Oxidation of Alkyl Ions, CnH2n+1+(n= 1−5), in Reactions with O2and O3in the Gas Phase The Journal of Physical Chemistry A. 108: 1980-1989. DOI: 10.1021/Jp031099+ |
0.401 |
|
| 2003 |
Tew DP, Handy NC, Carter S, Irle S, Bowman J. The internal coordinate path Hamiltonian; application to methanol and malonaldehyde Molecular Physics. 101: 3513-3525. DOI: 10.1080/0026897042000178079 |
0.318 |
|
| 2003 |
Zhang P, Irle S, Morokuma K, Tschumper GS. Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation Journal of Chemical Physics. 119: 6524-6538. DOI: 10.1063/1.1604378 |
0.504 |
|
| 2003 |
Irle S, Zheng G, Elstner M, Morokuma K. From C2Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics Nano Letters. 3: 1657-1664. DOI: 10.1021/Nl034739T |
0.646 |
|
| 2003 |
Irle S, Zheng G, Elstner M, Morokuma K. Formation of Fullerene Molecules from Carbon Nanotubes: A Quantum Chemical Molecular Dynamics Study Nano Letters. 3: 465-470. DOI: 10.1021/Nl034023Y |
0.653 |
|
| 2002 |
Irle S, Mews A, Morokuma K. Theoretical study of structure and Raman spectra for models of carbon nanotubes in their pristine and oxidized forms Journal of Physical Chemistry A. 106: 11973-11980. DOI: 10.1021/Jp026582J |
0.472 |
|
| 2002 |
Irle S, Rubin Y, Morokuma K. ONIOM Study of Ring Opening and Metal Insertion Reactions with Derivatives of C60: Role of Aromaticity in the Opening Process The Journal of Physical Chemistry A. 106: 680-688. DOI: 10.1021/Jp0139282 |
0.434 |
|
| 2001 |
Bowman JM, Irle S, Morokuma K, Wodtke A. Dipole moments of highly vibrationally excited HCN: Theoretical prediction of an experimental diagnostic for delocalized states Journal of Chemical Physics. 114: 7923-7934. DOI: 10.1063/1.1364681 |
0.452 |
|
| 2001 |
Irle S, Morokuma K. Ab initio investigation of the potential energy profiles for the gas phase CH4+O2+(2Πg) reaction system The Journal of Chemical Physics. 114: 6119-6127. DOI: 10.1063/1.1355016 |
0.451 |
|
| 2000 |
Irle S, Morokuma K. A molecular orbital study on H and H2 elimination pathways from methane, ethane, and propane The Journal of Chemical Physics. 113: 6139-6148. DOI: 10.1063/1.1308555 |
0.474 |
|
| 1999 |
Irle S, Morokuma K. Ab initio and density functional study on the mechanism of the C2H2++methanol reaction The Journal of Chemical Physics. 111: 3978-3988. DOI: 10.1063/1.479700 |
0.447 |
|
| 1998 |
Tonmunphean S, Irle S, Kokpol S, Parasuk V, Wolschann P. Ab initio and density functional study on singlet and triplet states of artemisinin Journal of Molecular Structure-Theochem. 454: 87-90. DOI: 10.1016/S0166-1280(98)00233-4 |
0.302 |
|
| 1997 |
Irle S, Lischka H. Combined ab initio and density functional study on polaron to bipolaron transitions in oligophenyls and oligothiophenes The Journal of Chemical Physics. 107: 3021-3031. DOI: 10.1063/1.474701 |
0.545 |
|
| 1996 |
Irle S, Lischka H. An ab initio study of the vibrational spectra of Li-doped thiophene, bithiophene, benzene and biphenyl as model systems for (bi)polaronic defects Journal of Molecular Structure: Theochem. 364: 15-31. DOI: 10.1016/0166-1280(95)04465-5 |
0.505 |
|
| 1996 |
Irle S, Lischka H, Eichkorn K, Ahlrichs R. Lithium- and chlorine-doped biphenyl dimers as models for interchain polarons and bipolarons - A density functional study Chemical Physics Letters. 257: 592-600. DOI: 10.1016/0009-2614(96)00605-7 |
0.538 |
|
| 1995 |
Irle S, Lischka H. Anabinitioinvestigation of the charge‐transfer complexes of alkali atoms with oligo (α,α′) thiophenes and oligoparaphenylenes: A model calculation on polaronic and bipolaronic defect structures The Journal of Chemical Physics. 103: 1508-1522. DOI: 10.1063/1.469772 |
0.536 |
|
| 1995 |
Irle S, Krygowski TM, Niu JE, Schwarz WHE. Substituent Effects of -NO and -NO2, Groups in Aromatic Systems The Journal of Organic Chemistry. 60: 6744-6755. DOI: 10.1021/Jo00126A025 |
0.365 |
|
| 1992 |
Schwarz W, Lin H, Irle S, Niu J. Shapes of independent atoms and chemical deformation densities of second-row molecules Journal of Molecular Structure: Theochem. 255: 435-459. DOI: 10.1016/0166-1280(92)85023-E |
0.674 |
|
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