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Sergei Manzhos, Ph.D. - Publications

Affiliations: 
2005 Queen's University, Canada, Kingston, Ontario, Canada 
Area:
Physical Chemistry
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Year Citation  Score
2020 Manzhos S. Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective. Molecules (Basel, Switzerland). 25. PMID 32397438 DOI: 10.3390/Molecules25092233  0.337
2020 Lüder J, Manzhos S. First-Principle Insights Into Molecular Design for High-Voltage Organic Electrode Materials for Mg Based Batteries. Frontiers in Chemistry. 8: 83. PMID 32154214 DOI: 10.3389/Fchem.2020.00083  0.341
2020 Golub P, Manzhos S. CONUNDrum: A program for orbital-free density functional theory calculations Computer Physics Communications. 256: 107365. DOI: 10.1016/J.Cpc.2020.107365  0.317
2020 Liu Q, Kanahashi K, Matsuki K, Manzhos S, Feron K, Bottle SE, Tanaka K, Nanseki T, Takenobu T, Tanaka H, Sonar P. Triethylene Glycol Substituted Diketopyrrolopyrrole‐ and Isoindigo‐Dye Based Donor–Acceptor Copolymers for Organic Light‐Emitting Electrochemical Cells and Transistors Advanced Electronic Materials. 6: 1901414. DOI: 10.1002/Aelm.201901414  0.311
2020 Pham HD, Jain SM, Li M, Wang ZK, Manzhos S, Feron K, Pitchaimuthu S, Liu Z, Motta N, Durrant JR, Sonar P. All-Rounder Low-Cost Dopant-Free D-A-D Hole-Transporting Materials for Efficient Indoor and Outdoor Performance of Perovskite Solar Cells Advanced Electronic Materials. 6: 1900884. DOI: 10.1002/Aelm.201900884  0.301
2020 Liu Q, Wang Y, Kohara A, Matsumoto H, Manzhos S, Feron K, Bottle SE, Bell J, Michinobu T, Sonar P. Tuning the Charge Carrier Polarity of Organic Transistors by Varying the Electron Affinity of the Flanked Units in Diketopyrrolopyrrole-Based Copolymers Advanced Functional Materials. 30: 1907452. DOI: 10.1002/Adfm.201907452  0.312
2019 Chen Y, Cho CR, Manzhos S. Lithium Attachment to C60 and Nitrogen- and Boron-Doped C60: A Mechanistic Study. Materials (Basel, Switzerland). 12. PMID 31277206 DOI: 10.3390/Ma12132136  0.316
2019 Manzhos S, Pal A, Chen Y, Giorgi G. Effect of organic cation states on electronic properties of mixed organic-inorganic halide perovskite clusters. Physical Chemistry Chemical Physics : Pccp. PMID 30938379 DOI: 10.1039/C9Cp01348B  0.332
2019 Arabnejad S, Pal A, Yamashita K, Manzhos S. Effect of Nuclear Motion on Charge Transport in Fullerenes: A Combined Density Functional Tight Binding—Density Functional Theory Investigation Frontiers in Energy Research. 7. DOI: 10.3389/Fenrg.2019.00003  0.33
2019 Pham HD, Gil-Escrig L, Feron K, Manzhos S, Albrecht S, Bolink HJ, Sonar P. Boosting inverted perovskite solar cell performance by using 9,9-bis(4-diphenylaminophenyl)fluorene functionalized with triphenylamine as a dopant-free hole transporting material Journal of Materials Chemistry A. 7: 12507-12517. DOI: 10.1039/C9Ta01681C  0.309
2019 Lin H, Jeon I, Chen Y, Yang X, Nakagawa T, Maruyama S, Manzhos S, Matsuo Y. Highly Selective and Scalable Fullerene-Cation-Mediated Synthesis Accessing Cyclo[60]fullerenes with Five-Membered Carbon Ring and Their Application to Perovskite Solar Cells Chemistry of Materials. 31: 8432-8439. DOI: 10.1021/Acs.Chemmater.9B02468  0.319
2019 Liu Q, Sun H, Ponnappa SP, Feron K, Manzhos S, Jones MWM, Bottle SE, Bell J, Noh Y, Sonar P. Naphthalene flanked diketopyrrolopyrrole: A new DPP family member and its comparative optoelectronic properties with thiophene- and furan- flanked DPP counterparts Organic Electronics. 74: 290-298. DOI: 10.1016/J.Orgel.2019.07.017  0.351
2019 Manzhos S. Organic electrode materials for lithium and post-lithium batteries: an ab initio perspective on design Current Opinion in Green and Sustainable Chemistry. 17: 8-14. DOI: 10.1016/J.Cogsc.2018.12.005  0.304
2018 Ang ST, Pal A, Manzhos S. Comparison of optical absorption spectra of organic molecules and aggregates computed from real frequency dependent polarizability to TD-DFT and the dipole approximation. The Journal of Chemical Physics. 149: 044114. PMID 30068166 DOI: 10.1063/1.5040723  0.309
2018 Pal A, Arabnejad S, Yamashita K, Manzhos S. Influence of the aggregate state on band structure and optical properties of C60 computed with different methods. The Journal of Chemical Physics. 148: 204301. PMID 29865848 DOI: 10.1063/1.5028329  0.321
2018 Koch D, Manzhos S. A Comparative First-Principles Study of Lithium, Sodium and Magnesium Insertion Energetics in Brookite Titanium Dioxide Mrs Advances. 4: 837-842. DOI: 10.1557/Adv.2018.631  0.324
2018 Do T, Subbiah J, Manzhos S, Jones DJ, Bell JM, Sonar P. Phthalimide and naphthalimide: Effect of end-capping groups on molecular properties and photovoltaic performance of 9-fluorenone based acceptors for organic solar cells Organic Electronics. 62: 12-20. DOI: 10.1016/J.Orgel.2018.06.040  0.308
2018 Pham HD, Do TT, Kim J, Charbonneau C, Manzhos S, Feron K, Tsoi WC, Durrant JR, Jain SM, Sonar P. Molecular Engineering Using an Anthanthrone Dye for Low-Cost Hole Transport Materials: A Strategy for Dopant-Free, High-Efficiency, and Stable Perovskite Solar Cells Advanced Energy Materials. 8: 1703007. DOI: 10.1002/Aenm.201703007  0.318
2018 Padhy H, Chen Y, Lüder J, Gajella SR, Manzhos S, Balaya P. Charge and Discharge Processes and Sodium Storage in Disodium Pyridine‐2,5‐Dicarboxylate Anode—Insights from Experiments and Theory Advanced Energy Materials. 8: 1701572. DOI: 10.1002/Aenm.201701572  0.323
2017 Chen Y, Lüder J, Ng MF, Sullivan M, Manzhos S. Polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries: a combined molecular dynamics and density functional tight binding study in solid state. Physical Chemistry Chemical Physics : Pccp. PMID 29199744 DOI: 10.1039/C7Cp06279F  0.333
2017 Pal A, Wen LK, Jun CY, Jeon I, Matsuo Y, Manzhos S. Comparative density functional theory-density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties. Physical Chemistry Chemical Physics : Pccp. PMID 29034938 DOI: 10.1039/C7Cp05290A  0.342
2017 Kulish VV, Koch D, Manzhos S. Ab initio study of Li, Mg and Al insertion into rutile VO2: fast diffusion and enhanced voltages for multivalent batteries. Physical Chemistry Chemical Physics : Pccp. PMID 28809972 DOI: 10.1039/C7Cp04360K  0.303
2017 Lüder J, Cheow MH, Manzhos S. Understanding doping strategies in the design of organic electrode materials for Li and Na ion batteries: an electronic structure perspective. Physical Chemistry Chemical Physics : Pccp. PMID 28489090 DOI: 10.1039/C7Cp01554B  0.325
2017 Do TT, Pham HD, Manzhos S, Bell JM, Sonar P. Molecular Engineering Strategy for High Efficiency Fullerene-Free Organic Solar Cells Using Conjugated 1,8-Naphthalimide and Fluorenone Building Blocks. Acs Applied Materials & Interfaces. PMID 28467709 DOI: 10.1021/Acsami.6B16395  0.332
2017 Koch D, Manzhos S. On the Charge State of Titanium in Titanium Dioxide. The Journal of Physical Chemistry Letters. 1593-1598. PMID 28325041 DOI: 10.1021/Acs.Jpclett.7B00313  0.307
2017 Arabnejad S, Yamashita K, Manzhos S. Defects in crystalline PVDF: a density functional theory-density functional tight binding study. Physical Chemistry Chemical Physics : Pccp. PMID 28252153 DOI: 10.1039/C7Cp00510E  0.318
2017 Kulish V, Koch D, Manzhos S. Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective Energies. 10: 2061. DOI: 10.3390/En10122061  0.333
2017 Lüder J, Legrain F, Chen Y, Manzhos S. Doping of active electrode materials for electrochemical batteries: an electronic structure perspective Mrs Communications. 7: 523-540. DOI: 10.1557/Mrc.2017.69  0.32
2017 Do TT, Rundel K, Gu Q, Gann E, Manzhos S, Feron K, Bell J, McNeill CR, Sonar P. 9-Fluorenone and 9,10-anthraquinone potential fused aromatic building blocks to synthesize electron acceptors for organic solar cells New Journal of Chemistry. 41: 2899-2909. DOI: 10.1039/C6Nj03938C  0.304
2017 Pham HD, Wu Z, Ono LK, Manzhos S, Feron K, Motta N, Qi Y, Sonar P. Low-Cost Alternative High-Performance Hole-Transport Material for Perovskite Solar Cells and Its Comparative Study with Conventional SPIRO-OMeTAD Advanced Electronic Materials. 3: 1700139. DOI: 10.1002/Aelm.201700139  0.306
2016 Li W, Kotsis K, Manzhos S. Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2. Physical Chemistry Chemical Physics : Pccp. PMID 27400036 DOI: 10.1039/C6Cp02671K  0.328
2016 Manzhos S, Kotsis K. Adsorption and Light Absorption Properties of 2-Anthroic Acid on Titania: a Density Functional Theory – Time-Dependent Density Functional Theory Study Mrs Advances. 1: 2795-2800. DOI: 10.1557/Adv.2016.242  0.318
2016 Legrain F, Manzhos S. Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations Aip Advances. 6: 045116. DOI: 10.1063/1.4948434  0.313
2016 Chen Y, Manzhos S. Voltage and capacity control of polyaniline based organic cathodes: An ab initio study Journal of Power Sources. 336: 126-131. DOI: 10.1016/J.Jpowsour.2016.10.066  0.334
2016 Sk MA, Manzhos S. Exploring the sodium storage mechanism in disodium terephthalate as anode for organic battery using density-functional theory calculations Journal of Power Sources. 324: 572-581. DOI: 10.1016/J.Jpowsour.2016.05.101  0.312
2016 Manzhos S, Kotsis K. Computational study of interfacial charge transfer complexes of 2-anthroic acid adsorbed on a titania nanocluster for direct injection solar cells Chemical Physics Letters. 660: 69-75. DOI: 10.1016/J.Cplett.2016.08.005  0.324
2016 Sk MA, Chen Y, Manzhos S. Orbital order switching in molecular calculations using GGA functionals: Qualitative errors in materials modeling for electrochemical power sources and how to fix them Chemical Physics Letters. 659: 270-276. DOI: 10.1016/J.Cplett.2016.07.047  0.333
2016 Manzhos S. Comparative density functional theory and density functional tight binding study of 2-anthroic acid on TiO2 Chemical Physics Letters. 643: 16-20. DOI: 10.1016/J.Cplett.2015.11.007  0.317
2015 Chen Y, Manzhos S. A computational study of lithium interaction with tetracyanoethylene (TCNE) and tetracyaniquinodimethane (TCNQ) molecules. Physical Chemistry Chemical Physics : Pccp. PMID 26660893 DOI: 10.1039/C5Cp06140G  0.337
2015 Tu WH, Tan YY, Rege O, Manzhos S. Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit. Journal of Molecular Modeling. 21: 67. PMID 25750021 DOI: 10.1007/S00894-015-2624-2  0.35
2015 Manzhos S, Giorgi G, Yamashita K. A density functional tight binding study of acetic acid adsorption on crystalline and amorphous surfaces of titania. Molecules (Basel, Switzerland). 20: 3371-88. PMID 25690294 DOI: 10.3390/Molecules20023371  0.316
2015 Legrain F, Sottmann J, Kotsis K, Gorantla S, Sartori S, Manzhos S. Amorphous (Glassy) Carbon, a Promising Material for Sodium Ion Battery Anodes: a Combined First-Principles and Experimental Study The Journal of Physical Chemistry C. 119: 13496-13501. DOI: 10.1021/Acs.Jpcc.5B03407  0.31
2015 Chen Y, Manzhos S. Lithium and sodium storage on tetracyanoethylene (TCNE) and TCNE-(doped)-graphene complexes: A computational study Materials Chemistry and Physics. 156: 180-187. DOI: 10.1016/J.Matchemphys.2015.02.045  0.319
2015 Legrain F, Malyi O, Manzhos S. Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: A comparative first-principles study Journal of Power Sources. 278: 197-202. DOI: 10.1016/J.Jpowsour.2014.12.058  0.313
2015 Legrain F, Manzhos S. Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon: A first-principles study Journal of Power Sources. 274: 65-70. DOI: 10.1016/J.Jpowsour.2014.10.037  0.3
2015 Legrain F, Manzhos S. Highly accurate local pseudopotentials of Li, Na, and Mg for orbital free density functional theory Chemical Physics Letters. 622: 99-103. DOI: 10.1016/J.Cplett.2015.01.016  0.34
2015 Malyi OI, Sopiha K, Kulish VV, Tan TL, Manzhos S, Persson C. A computational study of Na behavior on graphene Applied Surface Science. 333: 235-243. DOI: 10.1016/J.Apsusc.2015.01.236  0.326
2014 Legrain F, Malyi OI, Manzhos S. A Comparative Computational Study of Li, Na, and Mg Insertion in α-Sn Mrs Proceedings. 1678. DOI: 10.1557/Opl.2014.743  0.302
2014 Tu WH, Tan YY, Manzhos S. Achieving Improved Solar Absorbance of Small Organic Dyes Featuring Quinoidized Five-Membered Heterocycles Mrs Proceedings. 1667. DOI: 10.1557/Opl.2014.736  0.334
2014 Tan TL, Malyi OI, Manzhos S. A comparative computational study of the diffusion of Na and Li atoms in Sn(111) nanosheets Solid State Ionics. 268: 273-276. DOI: 10.1016/J.Ssi.2014.03.002  0.313
2014 Tan YY, Tu WH, Manzhos S. Computational design of small organic dyes with strong visible absorption by controlled quinoidization of the thiophene unit Chemical Physics Letters. 593: 14-19. DOI: 10.1016/J.Cplett.2013.12.078  0.305
2013 Sonar P, Williams EL, Singh SP, Manzhos S, Dodabalapur A. A benzothiadiazole end capped donor-acceptor based small molecule for organic electronics. Physical Chemistry Chemical Physics : Pccp. 15: 17064-9. PMID 24030570 DOI: 10.1039/C3Cp52929K  0.314
2013 Chan M, Carrington T, Manzhos S. Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells. Physical Chemistry Chemical Physics : Pccp. 15: 10028-34. PMID 23486821 DOI: 10.1039/C3Cp00065F  0.318
2013 Manzhos S, Segawa H, Yamashita K. Effect of nuclear vibrations, temperature, co-adsorbed water, and dye orientation on light absorption, charge injection and recombination conditions in organic dyes on TiO2. Physical Chemistry Chemical Physics : Pccp. 15: 1141-7. PMID 23223414 DOI: 10.1039/C2Cp43448B  0.319
2013 Manzhos S, Giorgi G. Bridging the Fields of Solar Cell and Battery Research to Develop High-Performance Anodes for Photoelectrochemical Cells and Metal Ion Batteries Challenges. 4: 116-135. DOI: 10.3390/Challe4010116  0.312
2013 Manzhos S. Effects of Nuclear Vibrations on the Energetics of Polythiophene: Quantized Energy Molecular Dynamics Australian Journal of Chemistry. 66: 1021. DOI: 10.1071/Ch13112  0.303
2013 Legrain F, Malyi OI, Manzhos S. Comparative computational study of the diffusion of Li, Na, and Mg in silicon including the effect of vibrations Solid State Ionics. 253: 157-163. DOI: 10.1016/J.Ssi.2013.09.038  0.318
2013 Malyi O, Kulish VV, Tan TL, Manzhos S. A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets Nano Energy. 2: 1149-1157. DOI: 10.1016/J.Nanoen.2013.04.007  0.303
2012 Chan M, Manzhos S, Carrington T, Yamashita K. Parameterized Bases for Calculating Vibrational Spectra Directly from ab Initio Data Using Rectangular Collocation. Journal of Chemical Theory and Computation. 8: 2053-61. PMID 26593837 DOI: 10.1021/Ct300248N  0.301
2012 Manzhos S, Segawa H, Yamashita K. Theoretical analysis of the absorption spectra of organic dyes differing by the conjugation sequence: illusion of negative solvatochromism Proceedings of Spie. 8435. DOI: 10.1117/12.921135  0.311
2012 Manzhos S, Segawa H, Yamashita K. Effect of nuclear vibrations, temperature, and orientation on injection and recombination conditions in amino-phenyl acid dyes on TiO 2 Proceedings of Spie. 8438: 843814. DOI: 10.1117/12.921133  0.3
2012 Manzhos S. Theoretical analysis of the solvatochromism of organic dyes differing by the conjugation sequence Journal of Photonics For Energy. 2: 028001. DOI: 10.1117/1.Jpe.2.028001  0.316
2012 Manzhos S, Segawa H, Yamashita K. Computational dye design by changing the conjugation order: Failure of LR-TDDFT to predict relative excitation energies in organic dyes differing by the position of the methine unit Chemical Physics Letters. 527: 51-56. DOI: 10.1016/J.Cplett.2011.12.079  0.322
2011 Manzhos S, Jono R, Yamashita K, Fujisawa J, Nagata M, Segawa H. Study of Interfacial Charge Transfer Bands and Electron Recombination in the Surface Complexes of TCNE, TCNQ, and TCNAQ with TiO2 The Journal of Physical Chemistry C. 115: 21487-21493. DOI: 10.1021/Jp205187A  0.309
2011 Manzhos S, Carrington T, Yamashita K. Calculating anharmonic vibrational frequencies of molecules adsorbed on surfaces directly from ab initio energies with a molecule-independent method: H2O on Pt(111) Surface Science. 605: 616-622. DOI: 10.1016/J.Susc.2010.12.028  0.316
2011 Manzhos S, Segawa H, Yamashita K. A model for recombination in Type II dye-sensitized solar cells: Catechol–thiophene dyes Chemical Physics Letters. 504: 230-235. DOI: 10.1016/J.Cplett.2011.01.068  0.302
2004 Manzhos S, Romanescu C, Loock HP, Underwood JG. Two-photon state selection and angular momentum polarization probed by velocity map imaging: application to H atom photofragment angular distributions from the photodissociation of two-photon state selected HCl and HBr. The Journal of Chemical Physics. 121: 11802-9. PMID 15634144 DOI: 10.1063/1.1809571  0.581
2004 Romanescu C, Manzhos S, Boldovsky D, Clarke J, Loock HP. Superexcited state reconstruction of HCl using photoelectron and photoion imaging. The Journal of Chemical Physics. 120: 767-77. PMID 15267912 DOI: 10.1063/1.1630571  0.591
2004 Jakubinek M, Tong Z, Manzhos S, Loock H. Configuration of ring-down spectrometers for maximum sensitivity Canadian Journal of Chemistry. 82: 873-879. DOI: 10.1139/V04-038  0.688
2004 Manzhos S, Loock H. Photofragment image analysis via pattern recognition Review of Scientific Instruments. 75: 2435-2445. DOI: 10.1063/1.1764612  0.565
2003 Manzhos S, Loock H. Photofragment image analysis using the Onion-Peeling Algorithm Computer Physics Communications. 154: 76-87. DOI: 10.1016/S0010-4655(03)00277-7  0.564
2002 Le Roy RJ, Kraemer GT, Manzhos S. 1 potential, 2 potentials, 3 potentials-4: Untangling the UV photodissociation spectra of HI and DI Journal of Chemical Physics. 117: 9353-9369. DOI: 10.1063/1.1513303  0.316
2002 Manzhos S, Loock H, Bakker BLG, Parker DH. Photodissociation of hydrogen iodide in the A-band region 273–288 nm The Journal of Chemical Physics. 117: 9347-9352. DOI: 10.1063/1.1513250  0.593
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