Alexey L. Kaledin, Ph.D. - Publications

Affiliations: 
Emory University, Atlanta, GA 
Area:
Theoretical Chemistry

46 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Yang W, Yang Y, Kaledin AL, He S, Jin T, McBride JR, Lian T. Surface passivation extends single and biexciton lifetimes of InP quantum dots. Chemical Science. 11: 5779-5789. PMID 32832054 DOI: 10.1039/d0sc01039a  0.32
2020 Kaledin AL, Yin Q, Hill CL, Lian T, Musaev DG. Ion-pairing in polyoxometalate chemistry: impact of fully hydrated alkali metal cations on properties of the keggin [PWO] anion. Dalton Transactions (Cambridge, England : 2003). PMID 32748937 DOI: 10.1039/d0dt02239j  0.32
2020 Grissom TG, Plonka AM, Sharp CH, Ebrahim AM, Tian Y, Collins-Wildman DL, Kaledin AL, Siegal HJ, Troya D, Hill CL, Frenkel AI, Musaev DG, Gordon WO, Karwacki CJ, Mitchell MB, et al. Metal-Organic Framework- and Polyoxometalate-Based Sorbents for the Uptake and Destruction of Chemical Warfare Agents. Acs Applied Materials & Interfaces. PMID 31994872 DOI: 10.1021/acsami.9b20833  0.32
2019 Shang Q, Kaledin AL, Li Q, Lian T. Size dependent charge separation and recombination in CsPbI perovskite quantum dots. The Journal of Chemical Physics. 151: 074705. PMID 31438693 DOI: 10.1063/1.5109894  0.32
2019 Kaledin AL, Hill CL, Lian T, Musaev DG. Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering. The Journal of Chemical Physics. 150: 124704. PMID 30927884 DOI: 10.1063/1.5083056  0.32
2019 Kaledin LA, Kaledin AL, Heaven MC. The electronic structure of thorium monoxide: Ligand field assignment of states in the range 0-5 eV. Journal of Computational Chemistry. 40: 430-446. PMID 30548650 DOI: 10.1002/jcc.25710  0.64
2018 Kaledin AL, Hill CL, Lian T, Musaev DG. A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles. Journal of Computational Chemistry. PMID 30284306 DOI: 10.1002/jcc.25373  0.32
2018 Kaledin AL, Driscoll DM, Troya D, Collins-Wildman DL, Hill CL, Morris JR, Musaev DG. Impact of ambient gases on the mechanism of [CsNbO]-promoted nerve-agent decomposition. Chemical Science. 9: 2147-2158. PMID 29719688 DOI: 10.1039/c7sc04997h  0.32
2015 Kaledin AL, Lian T, Hill CL, Musaev DG. A Hybrid Quantum Mechanical Approach: Intimate Details of Electron Transfer between Type-I CdSe/ZnS Quantum Dots and an Anthraquinone Molecule. The Journal of Physical Chemistry. B. 119: 7651-8. PMID 25604315 DOI: 10.1021/jp511935z  0.32
2014 Kaledin AL, Lian T, Hill CL, Musaev DG. An Infinite Order Discrete Variable Representation of an Effective Mass Hamiltonian: Application to Exciton Wave Functions in Quantum Confined Nanostructures. Journal of Chemical Theory and Computation. 10: 3409-16. PMID 26588309 DOI: 10.1021/ct500280j  0.32
2014 Musaev DG, Figg TM, Kaledin AL. Versatile reactivity of Pd-catalysts: mechanistic features of the mono-N-protected amino acid ligand and cesium-halide base in Pd-catalyzed C-H bond functionalization. Chemical Society Reviews. 43: 5009-31. PMID 24626313 DOI: 10.1039/c3cs60447k  0.32
2014 Glass EN, Fielden J, Kaledin AL, Musaev DG, Lian T, Hill CL. Extending metal-to-polyoxometalate charge transfer lifetimes: the effect of heterometal location. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 4297-307. PMID 24604763 DOI: 10.1002/chem.201304119  0.32
2014 Kaledin AL, Lian T, Hill CL, Musaev DG. An infinite order discrete variable representation of an effective mass hamiltonian: Application to exciton wave functions in quantum confined nanostructures Journal of Chemical Theory and Computation. 10: 3409-3416. DOI: 10.1021/ct500280j  0.32
2013 Zhao C, Rodríguez-Córdoba W, Kaledin AL, Yang Y, Geletii YV, Lian T, Musaev DG, Hill CL. An inorganic chromophore based on a molecular oxide supported metal carbonyl cluster: [P2W17O61{Re(CO)3}3{ORb(H2O)}(μ3-OH)]9-. Inorganic Chemistry. 52: 13490-5. PMID 24236503 DOI: 10.1021/ic4018823  0.32
2013 Kaledin AL, van Duin AC, Hill CL, Musaev DG. Parameterization of reactive force field: dynamics of the [Nb6O19H(x)]((8-x)-) Lindqvist polyoxoanion in bulk water. The Journal of Physical Chemistry. A. 117: 6967-74. PMID 23394309 DOI: 10.1021/jp312033p  0.32
2013 Zhao C, Kambara CS, Yang Y, Kaledin AL, Musaev DG, Lian T, Hill CL. Synthesis, structures, and photochemistry of tricarbonyl metal polyoxoanion complexes, [X2W20O70{M(CO)3}2]12– (X = Sb, Bi and M = Re, Mn). Inorganic Chemistry. 52: 671-8. PMID 23286348 DOI: 10.1021/ic301766b  0.32
2013 Matt B, Xiang X, Kaledin AL, Han N, Moussa J, Amouri H, Alves S, Hill CL, Lian T, Musaev DG, Izzet G, Proust A. Long lived charge separation in iridium(iii)-photosensitized polyoxometalates: Synthesis, photophysical and computational studies of organometallic-redox tunable oxide assemblies Chemical Science. 4: 1737-1745. DOI: 10.1039/c3sc21998d  0.32
2012 Musaev DG, Kaledin A, Shi BF, Yu JQ. Key mechanistic features of enantioselective C-H bond activation reactions catalyzed by [(chiral mono-N-protected amino acid)-Pd(II)] complexes. Journal of the American Chemical Society. 134: 1690-8. PMID 22148424 DOI: 10.1021/ja208661v  0.32
2012 Kaledin AL, Lian T, Hill CL, Musaev DG. Structural modification of TiO 2 surfaces in bulk water and binding motifs of a functionalized C 60 on TiO 2 anatase and rutile surfaces in vacuo and in water: Molecular dynamics studies Journal of Physical Chemistry C. 116: 20937-20948. DOI: 10.1021/jp307211h  0.32
2011 Heaven MC, Bondybey VE, Merritt JM, Kaledin AL. The unique bonding characteristics of beryllium and the group IIA metals Chemical Physics Letters. 506: 1-14. DOI: 10.1016/j.cplett.2011.02.025  0.32
2010 Kaledin AL, McCurdy CW, Miller WH. A semiclassical correction for quantum mechanical energy levels. The Journal of Chemical Physics. 133: 054101. PMID 20707520 DOI: 10.1063/1.3464318  0.32
2010 Kaledin AL, Huang Z, Yin Q, Dunphy EL, Constable EC, Housecroft CE, Geletii YV, Lian T, Hill CL, Musaev DG. Insights into photoinduced electron transfer between [Ru(mptpy)2]4+ (mptpy = 4'(4-methylpyridinio)-2,2':6',2''-terpyridine) and [S2O8]2-: computational and experimental studies. The Journal of Physical Chemistry. A. 114: 6284-97. PMID 20455525 DOI: 10.1021/jp100850n  0.32
2010 Quiñonero D, Kaledin AL, Kuznetsov AE, Geletii YV, Besson C, Hill CL, Musaev DG. Computational studies of the geometry and electronic structure of an all-inorganic and homogeneous tetra-Ru-polyoxotungstate catalyst for water oxidation and its four subsequent one-electron oxidized forms. The Journal of Physical Chemistry. A. 114: 535-42. PMID 19957979 DOI: 10.1021/jp907471h  0.32
2010 Kaledin AL, Huang Z, Geletii YV, Lian T, Hill CL, Musaev DG. Insights into photoinduced electron transfer between [Ru(bpy)(3)](2+) and [S(2)O(8)](2-) in water: computational and experimental studies. The Journal of Physical Chemistry. A. 114: 73-80. PMID 19883044 DOI: 10.1021/jp908409n  0.32
2010 Song J, Luo Z, Zhu H, Huang Z, Lian T, Kaledin AL, Musaev DG, Lense S, Hardcastle KI, Hill CL. Synthesis, structure, and characterization of two polyoxometalate- photosensitizer hybrid materials Inorganica Chimica Acta. 363: 4381-4386. DOI: 10.1016/j.ica.2010.07.022  0.32
2009 Kaledin M, Kaledin AL, Bowman JM, Ding J, Jordan KD. Calculation of the vibrational spectra of H5O2(+) and its deuterium-substituted isotopologues by molecular dynamics simulations. The Journal of Physical Chemistry. A. 113: 7671-7. PMID 19368403 DOI: 10.1021/jp900737r  0.32
2008 Merritt JM, Kaledin AL, Bondybey VE, Heaven MC. The ionization energy of Be2, and spectroscopic characterization of the (1)3Sigmau+, (2)3Pig, and (3)3Pig states. Physical Chemistry Chemical Physics : Pccp. 10: 4006-13. PMID 18597014 DOI: 10.1039/b803975e  0.32
2004 Nee MJ, Osterwalder A, Neumark DM, Kaposta C, Cibrián Uhalte C, Xie T, Kaledin A, Bowman JM, Carter S, Asmis KR. Experimental and theoretical study of the infrared spectra of BrHI- and BrDI-. The Journal of Chemical Physics. 121: 7259-68. PMID 15473794 DOI: 10.1063/1.1794671  0.32
2004 Kunikeev SD, Atilgan E, Taylor HS, Kaledin AL, Main J. An application of error reduction and harmonic inversion schemes to the semiclassical calculation of molecular vibrational energy levels. The Journal of Chemical Physics. 120: 6478-86. PMID 15267537 DOI: 10.1063/1.1652523  0.32
2004 Kaledin AL, Kunikeev SD, Taylor HS. An accurate theoretical prediction of the zero point vibrational energy of CH 5 + Journal of Physical Chemistry A. 108: 4995-4997. DOI: 10.1021/jp0486999  0.32
2003 Kaledin AL, Miller WH. Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels. II. Application to H2CO, NH3, CH4, CH2D2 Journal of Chemical Physics. 119: 3078-3084. DOI: 10.1063/1.1589477  0.32
2001 Kerenskaya G, Kaledin AL, Heaven MC. Potential energy surfaces for CH(A2Δ) - Ar and analysis of the A2 Δ - X2Π band system Journal of Chemical Physics. 115: 2123-2133. DOI: 10.1063/1.1382647  0.64
2001 Kaledin AL, Heaven MC, Morokuma K. Theoretical prediction of the rate constant for I+O2(a1Δg) electronic energy transfer: A surface-hopping trajectory study Journal of Chemical Physics. 114: 215-224. DOI: 10.1063/1.1330205  1
2001 Kaledin AL, Heaven MC. Coriolis coupling and the anomalous rotational isotope effect for CN- H2/D2(j2=1) van der Waals complexes Chemical Physics Letters. 347: 199-204. DOI: 10.1016/S0009-2614(01)01038-7  0.64
2001 Kaledin AL, Seong J, Morokuma K. Predominance of nonequilibrium dynamics in the photodissociation of ketene in the triplet state Journal of Physical Chemistry A. 105: 2731-2737.  1
2000 Beyer MK, Kaledin LA, Kaledin AL, Heaven MC, Bondybey VE. Density functional calculations of beryllium clusters Be(n), n = 2-8 Chemical Physics. 262: 15-23. DOI: 10.1016/S0301-0104(00)00256-1  0.64
2000 Kaledin AL, Morokuma K. An ab initio direct-trajectory study of the photodissociation of ClOOCl Journal of Chemical Physics. 113: 5750-5762.  1
1999 Kaledin LA, Kaledin AL, Heaven MC, Bondybey VE. Electronic structure of Be2: Theoretical and experimental results Journal of Molecular Structure: Theochem. 461: 177-186. DOI: 10.1016/S0166-1280(98)00425-4  0.64
1999 Kaledin AL, Cui Q, Heaven MC, Morokuma K. Ab initio theoretical studies on photodissociation of HNCO upon S1(1A″)←S0(1A′) excitation: The role of internal conversion and intersystem crossing Journal of Chemical Physics. 111: 5004-5016.  1
1999 Kaledin AL, Heaven MC, Morokuma K, Neumark DM. Cl3 - electron photodetachment spectrum: Measurement and assignment Chemical Physics Letters. 306: 48-52.  1
1999 Kaledin AL, Heaven MC, Bowman JM. Potential energy surface and vibrational eigenstates of the H2-CN(X2∑+) van der Waals complex Journal of Chemical Physics. 110: 10380-10392.  0.64
1998 Kaledin AL, Heaven MC, Morokuma K. Ab initio potential energy surfaces for the I(2P3/2)+O2(a 1Δg)⇔I(2P1/2)+O 2(X 3Σ- g) energy transfer process Chemical Physics Letters. 289: 110-117.  1
1998 Kaledin AL, Heaven MC, Lawrence WG, Cui Q, Stevens JE, Morokuma K. Ab initio molecular-orbital study of the trichlorine radical, Cl3 Journal of Chemical Physics. 108: 2771-2783.  1
1997 Kaledin LA, Kaledin AL, Heaven MC. Laser Absorption Spectroscopy of LaF: Analysis of the B1Π-X1Σ+ Transition Journal of Molecular Spectroscopy. 182: 50-56.  0.64
1996 Kaledin AL, Heaven MC, Field RW, Kaledin LA. The electronic structure of the lanthanide monohalides: A ligand field approach Journal of Molecular Spectroscopy. 179: 310-319. DOI: 10.1006/jmsp.1996.0209  0.64
1996 Kaledin LA, Kaledin AL, Heaven MC. Laser absorption spectroscopy of LaF+: Ligand field assignment of states in the range 0-4 eV Journal of Molecular Spectroscopy. 179: 246-252. DOI: 10.1006/jmsp.1996.0203  0.64
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