Alejandro O. Cuello - Related publications

Affiliations: 
1995-2001 University of Massachusetts, Amherst, Amherst, MA 
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50 most relevant papers in past 60 days:
Year Citation  Score
2020 Xia Y, Li M, Xu A, Zhang Z, Sun A, Ding S, Liu Y. Sensing mechanism of fluorogenic urea with fluoride in solvent media: A new fluorescence quenching mechanism. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 246: 118992. PMID 33038861 DOI: 10.1016/j.saa.2020.118992   
2020 Frenking G, Zhao L, Zhou M, Pan S, Deng G, Wang G, Jin J. Generation and Identification of the Linear OCBNO and OBNCO Molecules with 24-Valence Electrons. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33104262 DOI: 10.1002/chem.202003886   
2020 Gusain A, Kumar N, Kumar J, Pandey G, Hota PK. Antiradical Properties of trans-2-(4-substituted-styryl)-thiophene. Journal of Fluorescence. PMID 33057974 DOI: 10.1007/s10895-020-02629-5   
2020 Brugh AM, Forbes MDE. Anomalous chemically induced electron spin polarization in proton-coupled electron transfer reactions: insight into radical pair dynamics. Chemical Science. 11: 6268-6274. PMID 32953022 DOI: 10.1039/d0sc02691c   
2020 Thao PTT, Tran BT, Thong NM, Quang DT, Hien NK, Nguyen MT, Nam PC. Substituent Effects on the N-H Bond Dissociation Enthalpies, Ionization Energies, Acidities, and Radical Scavenging Behavior of 3,7-Disubstituted Phenoxazines and 3,7-Disubstituted Phenothiazines. Acs Omega. 5: 27572-27581. PMID 33134721 DOI: 10.1021/acsomega.0c04144   
2020 Fink D, Staiger A, Orth N, Linseis M, Ivanović-Burmazović I, Winter RF. Redox-Induced Hydrogen Bond Reorientation Mimicking Electronic Coupling in Mixed-Valent Diruthenium and Macrocyclic Tetraruthenium Complexes. Inorganic Chemistry. PMID 33135894 DOI: 10.1021/acs.inorgchem.0c02695   
2020 Maier S, Steinberg S, Cheng Y, Schön CF, Schumacher M, Mazzarello R, Golub P, Nelson R, Cojocaru-Mirédin O, Raty JY, Wuttig M. Discovering Electron-Transfer-Driven Changes in Chemical Bonding in Lead Chalcogenides (PbX, where X = Te, Se, S, O). Advanced Materials (Deerfield Beach, Fla.). e2005533. PMID 33135228 DOI: 10.1002/adma.202005533   
2020 Takeda N, Miller JR. The Inverted Region in Bimolecular Electron Transfer in Solution Enabled by Delocalization. Journal of the American Chemical Society. PMID 32990434 DOI: 10.1021/jacs.0c04780   
2020 Jiang Q, Cundari TR. DFT Calculations Investigate Competing Pathways to Form Dimeric Neopentylpalladium(II) Amido Complexes: The Critical Importance of Dispersion. The Journal of Physical Chemistry. A. PMID 33026808 DOI: 10.1021/acs.jpca.0c08102   
2020 Hande AA, Darrigan C, Bartos P, Baylère P, Pietrzak A, Kaszyński P, Chrostowska A. UV-photoelectron spectroscopy of stable radicals: the electronic structure of planar Blatter radicals as materials for organic electronics. Physical Chemistry Chemical Physics : Pccp. 22: 23637-23644. PMID 33111728 DOI: 10.1039/d0cp03896b   
2020 Aramburu-Trošelj BM, Bangle RE, Meyer GJ. Solvent influence on non-adiabatic interfacial electron transfer at conductive oxide electrolyte interfaces. The Journal of Chemical Physics. 153: 134702. PMID 33032431 DOI: 10.1063/5.0023766   
2020 Grundmann S, Trabert D, Fehre K, Strenger N, Pier A, Kaiser L, Kircher M, Weller M, Eckart S, Schmidt LPH, Trinter F, Jahnke T, Schöffler MS, Dörner R. Zeptosecond birth time delay in molecular photoionization. Science (New York, N.Y.). 370: 339-341. PMID 33060359 DOI: 10.1126/science.abb9318   
2020 Wu QY, Wang CZ, Lan JH, Chai ZF, Shi WQ. Electronic structures and bonding of the actinide halides An(TREN)X (An = Th-Pu; X = F-I): a theoretical perspective. Dalton Transactions (Cambridge, England : 2003). PMID 33164010 DOI: 10.1039/d0dt02909b   
2020 Zawadzki M, Luxford TFM, Kočišek J. Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment. The Journal of Physical Chemistry. A. PMID 33125242 DOI: 10.1021/acs.jpca.0c07283   
2020 Zhang Y, Zhang C, Cao Z, Mo Y. Planar Tetracoordinate Silicons in Organic Molecules As Carbenoid-Type Amphoteric Centers: A Computational Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33103283 DOI: 10.1002/chem.202004298   
2020 S CJ, A MFB, K K. Vibrational, spectroscopic, chemical reactivity, molecular docking and in vitro anticancer activity studies against A549 lung cancer cell lines of 5-Bromo-indole-3-carboxaldehyde. Journal of Molecular Recognition : Jmr. PMID 33006415 DOI: 10.1002/jmr.2873   
2020 Kim I, Park S, Hong S. Functionalization of Pyridinium Derivatives with 1,4-Dihydropyridines Enabled by Photoinduced Charge Transfer. Organic Letters. PMID 33104358 DOI: 10.1021/acs.orglett.0c03347   
2020 Srivastava AK. DFT and QTAIM studies on the reduction of carbon monoxide by superalkalis. Journal of Molecular Graphics & Modelling. 102: 107765. PMID 33069890 DOI: 10.1016/j.jmgm.2020.107765   
2020 de Melo UZ, Fernandes CS, Francisco CB, Carini TC, Gauze GF, Rittner R, Basso EA. Conformational Isomerism of 3-Chalcogenomethyl--Methyl-2-Pyrrolidinones: Insights from NMR Spectroscopy and Molecular Modeling. The Journal of Physical Chemistry. A. PMID 32960599 DOI: 10.1021/acs.jpca.0c06679   
2020 Gatti C, Dessì A, Dallocchio R, Mamane V, Cossu S, Weiss R, Pale P, Aubert E, Peluso P. Factors Impacting σ- and π-Hole Regions as Revealed by the Electrostatic Potential and Its Source Function Reconstruction: The Case of 4,4'-Bipyridine Derivatives. Molecules (Basel, Switzerland). 25. PMID 32992941 DOI: 10.3390/molecules25194409   
2020 Lin CY, Boxer SG. Unusual Spectroscopic and Electric Field Sensitivity of Chromophores with Short Hydrogen Bonds: GFP and PYP as Model Systems. The Journal of Physical Chemistry. B. PMID 33073990 DOI: 10.1021/acs.jpcb.0c07730   
2020 Roy TK, Mani D, Schwaab G, Havenith M. A close competition between O-HO and O-Hπ hydrogen bonding: IR spectroscopy of anisole-methanol complex in helium nanodroplets. Physical Chemistry Chemical Physics : Pccp. PMID 32996489 DOI: 10.1039/d0cp02589e   
2020 Chen S, Zhang J, Jin Z, Qiu X, Qin Z, Tang Z, Zheng L. Aromaticity Criterion Is Not the Only Factor to Decide the Ring Stability of Boron Oxide Families: -MO Clusters (M = B, Al, Ga, and In). Inorganic Chemistry. PMID 33135891 DOI: 10.1021/acs.inorgchem.0c02028   
2020 Dronskowski R, Luo D, Qiao X. Predicting Nitrogen-based Families of Compounds: Transition-metal Guanidinates TCN3 (T = V, Nb, Ta) and Ortho-nitrido Carbonates T'2CN4 (T' = Ti, Zr, Hf). Angewandte Chemie (International Ed. in English). PMID 33001558 DOI: 10.1002/anie.202011196   
2020 Dronskowski R, Luo D, Qiao X. Predicting Nitrogen-based Families of Compounds: Transition-metal Guanidinates TCN3 (T = V, Nb, Ta) and Ortho-nitrido Carbonates T'2CN4 (T' = Ti, Zr, Hf). Angewandte Chemie (International Ed. in English). PMID 33001558 DOI: 10.1002/anie.202011196   
2020 Che Y, Perepichka DF. Quantifying Planarity in Design of Organic Electronic Materials. Angewandte Chemie (International Ed. in English). PMID 33021029 DOI: 10.1002/anie.202011521   
2020 Domcke W, Sobolewski AL, Schlenker CW. Photooxidation of water with heptazine-based molecular photocatalysts: Insights from spectroscopy and computational chemistry. The Journal of Chemical Physics. 153: 100902. PMID 32933269 DOI: 10.1063/5.0019984   
2020 Yousef TA, Ezzeldin E, Abdel-Aziz HA, Al-Agamy MH, Mostafa GAE. Charge Transfer Complex of Neostigmine with 2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone: Synthesis, Spectroscopic Characterization, Antimicrobial Activity, and Theoretical Study. Drug Design, Development and Therapy. 14: 4115-4129. PMID 33116400 DOI: 10.2147/DDDT.S259369   
2020 Levine DS, Head-Gordon M. Clarifying the quantum mechanical origin of the covalent chemical bond. Nature Communications. 11: 4893. PMID 32994392 DOI: 10.1038/s41467-020-18670-8   
2020 Philip AM, Hsu CC, Wei Z, Fridriksson MB, Grozema FC, Jager WF. Directing charge transfer in perylene based light-harvesting antenna molecules. The Journal of Chemical Physics. 153: 144302. PMID 33086833 DOI: 10.1063/5.0021454   
2020 Kashihara M, Gordon CP, Copéret C. Reactivity of Substituted Benzenes toward Oxidative Addition Relates to NMR Chemical Shift of the Ipso-Carbon. Organic Letters. PMID 33147975 DOI: 10.1021/acs.orglett.0c03300   
2020 Al Khalyfeh K, Afaneh AT, Marashdeh A, Almatarneh MH, Al-Mazaideh GM, Mizyed S, Ashram M. Thiacrown Ethers Engaged C through Charge Transfer: Experimental and Theoretical Study. Acs Omega. 5: 25049-25058. PMID 33043183 DOI: 10.1021/acsomega.0c01877   
2020 Vidal ML, Epshtein M, Scutelnic V, Yang Z, Xue T, Leone SR, Krylov AI, Coriani S. Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy. The Journal of Physical Chemistry. A. PMID 33103904 DOI: 10.1021/acs.jpca.0c08732   
2020 Barbero H, Meunier A, Kotturi K, Smith A, Kyritsakas N, Killmeyer A, Rabbani R, Nazimuddin M, Masson E. Counterintuitive torsional barriers controlled by hydrogen bonding. Physical Chemistry Chemical Physics : Pccp. 22: 20602-20611. PMID 32966431 DOI: 10.1039/d0cp03285a   
2020 Pathak P, Naumovich V, Grishina M, Potemkin V. The study of EGFR-ligand complex electron property relationship with biological activity. Journal of Biomolecular Structure & Dynamics. 1-14. PMID 32897174 DOI: 10.1080/07391102.2020.1813629   
2020 Muhammad S, Lai CH, Al-Sehemi AG, Alshahrani T, Iqbal J, Ayub K. Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach. Journal of Molecular Graphics & Modelling. 102: 107766. PMID 33069123 DOI: 10.1016/j.jmgm.2020.107766   
2020 Amtawong J, Skjelstad BB, Balcells D, Tilley TD. Concerted Proton-Electron Transfer Reactivity at a Multimetallic CoO Cubane Cluster. Inorganic Chemistry. PMID 32997494 DOI: 10.1021/acs.inorgchem.0c02625   
2020 Liu Y, Liu C, Li J. Comparison of Vitamin C and Its Derivative Antioxidant Activity: Evaluated by Using Density Functional Theory. Acs Omega. 5: 25467-25475. PMID 33043226 DOI: 10.1021/acsomega.0c04318   
2020 Raeber AE, Mazziotti DA. Non-equilibrium steady state conductivity in cyclo[18]carbon and its boron nitride analogue. Physical Chemistry Chemical Physics : Pccp. PMID 33074272 DOI: 10.1039/d0cp04172f   
2020 Chaudhary MK, Karthick T, Joshi BD, Prajapati P, de Santana MSA, Ayala AP, Reeda VSJ, Tandon P. Molecular structure and quantum descriptors of cefradine by using vibrational spectroscopy (IR and Raman), NBO, AIM, chemical reactivity and molecular docking. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 246: 118976. PMID 33017794 DOI: 10.1016/j.saa.2020.118976   
2020 Chen P, Lei B, Dong X, Wang H, Sheng J, Cui W, Li J, Sun Y, Wang Z, Dong F. Rare-Earth Single-Atom La-N Charge-Transfer Bridge on Carbon Nitride for Highly Efficient and Selective Photocatalytic CO Reduction. Acs Nano. PMID 33142059 DOI: 10.1021/acsnano.0c07083   
2020 Li B, Li L, Wang Y, Peng J. CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions. Acs Omega. 5: 24204-24210. PMID 33015436 DOI: 10.1021/acsomega.0c01883   
2020 Wei W, Ren W, Jian W, Xia B, Zhang H, Bai FQ, Li W. Stability, Aromaticity, and Photophysical Behaviors of Macrocyclic Molecules: A Theoretical Analysis. Frontiers in Chemistry. 8: 776. PMID 33102432 DOI: 10.3389/fchem.2020.00776   
2020 Rahuman MH, Muthu S, Raajaraman BR, Raja M, Umamahesvari H. Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies. Heliyon. 6: e04976. PMID 33005793 DOI: 10.1016/j.heliyon.2020.e04976   
2020 Rahuman MH, Muthu S, Raajaraman BR, Raja M, Umamahesvari H. Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies. Heliyon. 6: e04976. PMID 33005793 DOI: 10.1016/j.heliyon.2020.e04976   
2020 Aman H, Rashid N, Ashraf Z, Bibi A, Chen HT, Sathishkumar N. Synthesis, density functional theory (DFT) studies and urease inhibition activity of chiral benzimidazoles. Heliyon. 6: e05187. PMID 33088954 DOI: 10.1016/j.heliyon.2020.e05187   
2020 Zimmermann DM, Seufert K, Ðorđević L, Hoh T, Joshi S, Marangoni T, Bonifazi D, Auwärter W. Self-assembly and spectroscopic fingerprints of photoactive pyrenyl tectons on BN/Cu(111). Beilstein Journal of Nanotechnology. 11: 1470-1483. PMID 33083195 DOI: 10.3762/bjnano.11.130   
2020 Kovács A. Theoretical Study of Actinide Complexes with Macropa. Acs Omega. 5: 26431-26440. PMID 33110971 DOI: 10.1021/acsomega.0c02873   
2020 Rietsch P, Sobottka S, Hoffmann K, Popov A, Hildebrandt P, Sarkar B, Resch-Genger U, Eigler S. Between Aromatic and Quinoid Structure: A symmetric UV to Vis/NIR Benzothiadiazole Redox-Switch. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32997430 DOI: 10.1002/chem.202004009   
2020 Wu Y, Jiang Y, Deng J, Wang Z. Capturing unconventional metallofullerene M@C through activation of the unreactive [5,6] bond toward Diels-Alder reaction. Physical Chemistry Chemical Physics : Pccp. PMID 33089271 DOI: 10.1039/d0cp04506c