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Alexey L. Kaledin, Ph.D. - Publications

Affiliations: 
Emory University, Atlanta, GA 
Area:
Theoretical Chemistry
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54 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
2023 Hashem Y, Foust K, Kaledin M, Kaledin AL. Fitting Potential Energy Surfaces by Learning the Charge Density Matrix with Permutationally Invariant Polynomials. Journal of Chemical Theory and Computation. PMID 37561135 DOI: 10.1021/acs.jctc.3c00586  0.3
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  0.312
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  0.374
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  0.311
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  0.37
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  0.441
2019 Kaledin AL, Muthukumar K, Hill CL, Musaev DG. Effects of surface hydration on the electron injection rate from graphene to anatase and rutile TiO2 surfaces Chemical Physics. 526: 110463. DOI: 10.1016/J.Chemphys.2019.110463  0.335
2019 Kaledin AL, Troya D, Karwacki CJ, Balboa A, Gordon WO, Morris JR, Mitchell MB, Frenkel AI, Hill CL, Musaev DG. Key mechanistic details of paraoxon decomposition by polyoxometalates: Critical role of para-nitro substitution Chemical Physics. 518: 30-37. DOI: 10.1016/J.Chemphys.2018.11.013  0.333
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  0.408
2018 Wieliczka BM, Kaledin AL, Buhro WE, Loomis RA. Wave Function Engineering in CdSe/PbS Core/Shell Quantum Dots. Acs Nano. PMID 29787230 DOI: 10.1021/Acsnano.8B01248  0.348
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  0.334
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  0.394
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  0.385
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  0.385
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  0.323
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  0.351
2012 Niehues G, Kaledin AL, Bowman JM, Havenith M. Driving of a small solvated peptide in the IR and THz range--a comparative study of energy flow. The Journal of Physical Chemistry. B. 116: 10020-5. PMID 22845680 DOI: 10.1021/Jp3021358  0.321
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  0.312
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  0.339
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  0.324
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  0.357
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  0.433
2010 Czakó G, Kaledin AL, Bowman JM. A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer. The Journal of Chemical Physics. 132: 164103. PMID 20441254 DOI: 10.1063/1.3417999  0.38
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  0.354
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  0.412
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  0.318
2010 Czakó G, Kaledin AL, Bowman JM. Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface Chemical Physics Letters. 500: 217-222. DOI: 10.1016/J.Cplett.2010.10.015  0.402
2009 Shank A, Wang Y, Kaledin A, Braams BJ, Bowman JM. Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer. The Journal of Chemical Physics. 130: 144314. PMID 19368452 DOI: 10.1063/1.3112403  0.43
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  0.42
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  0.443
2006 Kaledin AL, Kaledin M, Bowman JM. All-Atom Calculation of the Normal Modes of Bacteriorhodopsin Using a Sliding Block Iterative Diagonalization Method. Journal of Chemical Theory and Computation. 2: 166-74. PMID 26626391 DOI: 10.1021/Ct050161Z  0.316
2005 Kaledin AL. Gradient-based direct normal-mode analysis. The Journal of Chemical Physics. 122: 184106. PMID 15918693 DOI: 10.1063/1.1897376  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  0.414
2004 Kaledin M, Brown A, Kaledin AL, Bowman JM. Normal mode analysis using the driven molecular dynamics method. II. An application to biological macromolecules. The Journal of Chemical Physics. 121: 5646-53. PMID 15366988 DOI: 10.1063/1.1777573  0.318
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  0.38
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  0.412
2004 Kaledin AL, Huang X, Bowman JM. Comparison of classical, new corrected-classical, and semiclassical IR spectra of non-rotating H2O with quantum calculations Chemical Physics Letters. 384: 80-85. DOI: 10.1016/J.Cplett.2003.12.013  0.374
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  0.403
2003 Kaledin AL, Miller WH. Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels The Journal of Chemical Physics. 118: 7174. DOI: 10.1063/1.1562158  0.37
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  0.404
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  0.53
2001 Kaledin AL, Seong J, Morokuma K. Predominance of Nonequilibrium Dynamics in the Photodissociation of Ketene in the Triplet State† The Journal of Physical Chemistry A. 105: 2731-2737. DOI: 10.1021/Jp003794C  0.514
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  0.395
2000 Kaledin A, Skokov S, Bowman JM, Morokuma K. Theoretical study of the photodetachment spectroscopy of the IHBr and IDBr anions The Journal of Chemical Physics. 113: 9479-9487. DOI: 10.1063/1.1319877  0.532
2000 Kaledin AL, Morokuma K. An ab initio direct-trajectory study of the photodissociation of ClOOCl The Journal of Chemical Physics. 113: 5750-5762. DOI: 10.1063/1.1290606  0.531
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 The Journal of Chemical Physics. 111: 5004-5016. DOI: 10.1063/1.479758  0.574
1999 Kaledin AL, Heaven MC, Bowman JM. Potential energy surface and vibrational eigenstates of the H2–CN(X 2Σ+) van der Waals complex Journal of Chemical Physics. 110: 10380-10392. DOI: 10.1063/1.479047  0.446
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  0.417
1999 Kaledin AL, Heaven MC, Morokuma K, Neumark DM. Cl3− electron photodetachment spectrum: measurement and assignment Chemical Physics Letters. 306: 48-52. DOI: 10.1016/S0009-2614(99)00419-4  0.505
1998 Kaledin AL, Heaven MC, Lawrence WG, Cui Q, Stevens JE, Morokuma K. Ab initio molecular-orbital study of the trichlorine radical, Cl3 The Journal of Chemical Physics. 108: 2771-2783. DOI: 10.1063/1.475668  0.581
1998 Kaledin A, Heaven M, Morokuma K. Ab initio potential energy surfaces for the I(2P3/2)+O2(a1Δg)⇔I(2P1/2)+O2(X3Σ−g) energy transfer process Chemical Physics Letters. 289: 110-117. DOI: 10.1016/S0009-2614(98)00372-8  0.521
1997 Kaledin LA, Kaledin AL, Heaven MC. Laser Absorption Spectroscopy of LaF: Analysis of theB1Π–X1Σ+Transition Journal of Molecular Spectroscopy. 182: 50-56. DOI: 10.1006/Jmsp.1996.7222  0.345
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  0.429
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  0.353
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