A. Kaledin

发表

Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels

W. Miller, A. Kaledin, 2003 .

Coriolis coupling and the anomalous rotational isotope effect for CN–H2/D2(j2=1) van der Waals complexes

A. Kaledin, M. Heaven, 2001 .

A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer.

Joel M Bowman, Gábor Czakó, Alexey L Kaledin, 2010, The Journal of chemical physics.

Key mechanistic details of paraoxon decomposition by polyoxometalates: Critical role of para-nitro substitution

A. Frenkel, John R. Morris, D. Musaev, 2019, Chemical Physics.

The electronic structure of the actinide oxides and their singly and doubly charged cations: A ligand field approach

A. Kaledin, M. Heaven, L. Kaledin, 2021 .

Time averaging the semiclassical initial value representation for the calculation of vibrational energy levels. II. Application to H2CO, NH3, CH4, CH2D2

W. Miller, A. Kaledin, 2003 .

Structurally Precise Two-Transition-Metal Water Oxidation Catalysts: Quantifying Adjacent 3d Metals by Synchrotron X-Radiation Anomalous Dispersion Scattering.

Y. Geletii, T. Lian, D. Musaev, 2022, Inorganic chemistry.

A Hybrid Quantum Mechanical Approach: Intimate Details of Electron Transfer between Type-I CdSe/ZnS Quantum Dots and an Anthraquinone Molecule.

T. Lian, D. Musaev, C. Hill, 2015, The journal of physical chemistry. B.

An All-Atom Theory of Electron Transfer at Nanocrystal/Molecule Interfaces: A Hybrid LCAO/DFT Approach

T. Lian, D. Musaev, C. Hill, 2021 .

Enhanced intersystem crossing of boron dipyrromethene by TEMPO radical.

Yu Cao, T. Lian, D. Musaev, 2020, The Journal of chemical physics.

Permutationally invariant polynomial representation of polarizability tensor surfaces for linear regression analysis

A. Kaledin, Martina Kaledin, Oluwaseun Omodemi, 2022, J. Comput. Chem..

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.

D. Musaev, A. Kaledin, Travis M. Figg, 2014, Chemical Society reviews.

Key mechanistic features of enantioselective C-H bond activation reactions catalyzed by [(chiral mono-N-protected amino acid)-Pd(II)] complexes.

D. Musaev, A. Kaledin, jin-quan yu, 2012, Journal of the American Chemical Society.

Synthesis, structure, and characterization of two polyoxometalate–photosensitizer hybrid materials

Jie Song, Zhen Luo, T. Lian, 2010 .

Theoretical prediction of the rate constant for I+O2(a 1Δg) electronic energy transfer: A surface-hopping trajectory study

K. Morokuma, A. Kaledin, M. Heaven, 2001 .

Enhancing photo-reduction quantum efficiency using quasi-type II core/shell quantum dots† †Electronic supplementary information (ESI) available: Sample synthesis and characterizations, TA set-ups, additional TA spectra and kinetics, fitting procedures and fitting parameters, and theoretical methods.

T. Lian, D. Musaev, Zhaoxiong Xie, 2016, Chemical science.

An inorganic chromophore based on a molecular oxide supported metal carbonyl cluster: [P2W17O61{Re(CO)3}3{ORb(H2O)}(μ3-OH)]9-.

Y. Geletii, Chongchao Zhao, T. Lian, 2013, Inorganic chemistry.

Ion-pairing in polyoxometalate chemistry: impact of fully hydrated alkali metal cations on properties of the keggin [PW12O40]3- anion.

T. Lian, D. Musaev, C. Hill, 2020, Dalton transactions.

The electronic structure of the actinide oxides and their singly and doubly charged cations: A ligand field approach

A. Kaledin, M. Heaven, L. Kaledin, 2020, International Journal of Quantum Chemistry.

Metal-Organic Framework- and Polyoxometalate-Based Sorbents for the Uptake and Destruction of Chemical Warfare Agents.

Tyler G. Grissom, A. Frenkel, D. Musaev, 2020, ACS applied materials & interfaces.

The ionization energy of Be2, and spectroscopic characterization of the (1)3Sigmau+, (2)3Pig, and (3)3Pig states.

J. M. Merritt, V. Bondybey, A. Kaledin, 2008, Physical chemistry chemical physics : PCCP.

Predominance of Nonequilibrium Dynamics in the Photodissociation of Ketene in the Triplet State

K. Morokuma, J. Seong, A. Kaledin, 2001 .

Potential energy surfaces for CH(A 2Δ)–Ar and analysis of the A 2Δ–X 2Π band system

A. Kaledin, M. Heaven, G. Kerenskaya, 2001 .

Polyniobate Nanothreads for Decomposition of the Nerve Agent Simulant Dimethyl Chlorophosphate

A. Frenkel, D. Musaev, C. Hill, 2021, ACS Applied Nano Materials.

Surface passivation extends single and biexciton lifetimes of InP quantum dots† †Electronic supplementary information (ESI) available: Experimental and calculation details, additional sample characterization, and spectroscopic data. See DOI: 10.1039/d0sc01039a

Wenxing Yang, T. Lian, Yawei Yang, 2020, Chemical science.

The unique bonding characteristics of beryllium and the Group IIA metals

J. M. Merritt, V. Bondybey, A. Kaledin, 2011 .

Density functional calculations of beryllium clusters Ben, n=2–8

M. Beyer, V. Bondybey, A. Kaledin, 2000 .

An Accurate Theoretical Prediction of the Zero Point Vibrational Energy of CH5

H. Taylor, A. Kaledin, S. Kunikeev, 2004 .

Cl3− electron photodetachment spectrum: measurement and assignment

K. Morokuma, D. Neumark, A. Kaledin, 1999 .

Electronic structure of Be2: theoretical and experimental results

V. Bondybey, A. Kaledin, M. Heaven, 1999 .

Calculation of the vibrational spectra of H5O2(+) and its deuterium-substituted isotopologues by molecular dynamics simulations.

K. Jordan, J. Bowman, A. Kaledin, 2009, The journal of physical chemistry. A.

[Peculiarities of arterial access in endovascular surgery in elderly patients].

A. Kaledin, K. Kozlov, I. N. Kochanov, 2014, Advances in gerontology = Uspekhi gerontologii.

Computational Study of Key Mechanistic Details for a Proposed Copper (I)-Mediated Deconstructive Fluorination of N-Protected Cyclic Amines

R. Sarpong, D. Musaev, A. Kaledin, 2021, Topics in Catalysis.

An application of error reduction and harmonic inversion schemes to the semiclassical calculation of molecular vibrational energy levels.

J. Main, H. Taylor, A. Kaledin, 2004, The Journal of chemical physics.

Extending metal-to-polyoxometalate charge transfer lifetimes: the effect of heterometal location.

J. Fielden, T. Lian, D. Musaev, 2014, Chemistry.

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.

D. Quiñonero, Y. Geletii, D. Musaev, 2010, The journal of physical chemistry. A.

Long lived charge separation in iridium(III)-photosensitized polyoxometalates: synthesis, photophysical and computational studies of organometallic–redox tunable oxide assemblies

T. Lian, D. Musaev, C. Hill, 2013 .

Parameterization of reactive force field: dynamics of the [Nb6O19H(x)]((8-x)-) Lindqvist polyoxoanion in bulk water.

A. V. van Duin, D. Musaev, C. Hill, 2013, The journal of physical chemistry. A.

Synthesis, structures, and photochemistry of tricarbonyl metal polyoxoanion complexes, [X2W20O70{M(CO)3}2]12– (X = Sb, Bi and M = Re, Mn).

Chongchao Zhao, T. Lian, D. Musaev, 2013, Inorganic chemistry.

Full dimensional quantum calculations of vibrational energies of N-methyl acetamide.

J. Bowman, A. Kaledin, 2007, The journal of physical chemistry. A.

The Electronic Structure of the Lanthanide Monohalides: A Ligand Field Approach

R. Field, A. Kaledin, M. Heaven, 1996 .

Normal mode analysis using the driven molecular dynamics method. II. An application to biological macromolecules.

J. Bowman, Alex Brown, A. Kaledin, 2004, The Journal of chemical physics.

Experimental and theoretical study of the infrared spectra of BrHI- and BrDI-.

D. Neumark, S. Carter, J. Bowman, 2004, The Journal of chemical physics.

Theoretical study of the photodetachment spectroscopy of the IHBr and IDBr anions

K. Morokuma, J. Bowman, A. Kaledin, 2000 .

On the Cartesian Representation of the Molecular Polarizability Tensor Surface by Polynomial Fitting to Ab Initio Data.

A. Kaledin, Martina Kaledin, Oluwaseun Omodemi, 2021, Journal of chemical theory and computation.

Ab initio molecular-orbital study of the trichlorine radical, Cl3

Michael C. Heaven, Keiji Morokuma, Alexey L. Kaledin, 1998 .

Ab initio theoretical studies on photodissociation of HNCO upon S1(1A″)←S0(1A′) excitation: The role of internal conversion and intersystem crossing

K. Morokuma, Q. Cui, A. Kaledin, 1999 .

Potential energy surface and vibrational eigenstates of the H2–CN(X 2Σ+) van der Waals complex

J. Bowman, A. Kaledin, M. Heaven, 1999 .

Gradient-based direct normal-mode analysis.

A. Kaledin, 2005, The Journal of chemical physics.

Quantum Confinement Theory of Auger-Assisted Biexciton Recombination Dynamics in Type-I and Quasi Type-II Quantum Dots

T. Lian, D. Musaev, Kaifeng Wu, 2018, The Journal of Physical Chemistry C.

An Infinite Order Discrete Variable Representation of an Effective Mass Hamiltonian: Application to Exciton Wave Functions in Quantum Confined Nanostructures.

T. Lian, D. Musaev, C. Hill, 2014, Journal of chemical theory and computation.

Revisiting the N ( N + 1)/2‐site s ‐type Gaussian charge model for permutationally invariant polynomial fitting of global molecular tensor surfaces

A. Kaledin, Martina Kaledin, Sophia A. Kudratov, 2023, International Journal of Quantum Chemistry.

Size dependent charge separation and recombination in CsPbI3 perovskite quantum dots.

T. Lian, A. Kaledin, Qiuyang Li, 2019, The Journal of chemical physics.

Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering.

T. Lian, D. Musaev, C. Hill, 2019, The Journal of chemical physics.

A semiclassical correction for quantum mechanical energy levels.

W. Miller, A. Kaledin, C. W. McCurdy, 2010, The Journal of chemical physics.

ANALYSIS OF INTERMEDIATE RESULTS OF A COMPARATIVE MULTICENTER RANDOMIZED TENDERA STUDY INVESTIGATING THE DISTAL RADIATION ACCESS

A. Kaledin, A. Babunashvili, A. Sozykin, 2021, Novosti Khirurgii.

Insights into photoinduced electron transfer between [Ru(bpy)(3)](2+) and [S(2)O(8)](2-) in water: computational and experimental studies.

Y. Geletii, T. Lian, D. Musaev, 2010, The journal of physical chemistry. A.

Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer.

Joel M. Bowman, Alexey L. Kaledin, Bastiaan J. Braams, 2009, The Journal of chemical physics.

Vibrational analysis of the H5O2+ infrared spectrum using molecular and driven molecular dynamics.

Joel M Bowman, Alexey L Kaledin, Martina Kaledin, 2006, The journal of physical chemistry. A.

Laser Absorption Spectroscopy of LaF: Analysis of theB1Π–X1Σ+Transition

A. Kaledin, M. Heaven, L. Kaledin, 1997 .

Laser Absorption Spectroscopy of LaF+: Ligand Field Assignment of States in the Range 0–4 eV

A. Kaledin, M. Heaven, L. Kaledin, 1996 .

Effects of surface hydration on the electron injection rate from graphene to anatase and rutile TiO2 surfaces

D. Musaev, C. Hill, A. Kaledin, 2019, Chemical Physics.

A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles

Tianquan Lian, Djamaladdin G. Musaev, Alexey L. Kaledin, 2018, J. Comput. Chem..

Structural Modification of TiO2 Surfaces in Bulk Water and Binding Motifs of a Functionalized C60 on TiO2 Anatase and Rutile Surfaces in Vacuo and in Water: Molecular Dynamics Studies

T. Lian, D. Musaev, C. Hill, 2012 .

The electronic structure of thorium monoxide: Ligand field assignment of states in the range 0–5 eV

Michael C. Heaven, Alexey L. Kaledin, Leonid A. Kaledin, 2018, J. Comput. Chem..

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

J. Bowman, A. Kaledin, G. Czakó, 2010 .

Synthesis, structures, and photochemistry of tricarbonyl metal polyoxoanion complexes, [X2W20O70{M(CO)3}2]12– (X = Sb, Bi and M = Re, Mn).

Chongchao Zhao, T. Lian, D. Musaev, 2013, Inorganic chemistry.

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.

Y. Geletii, T. Lian, D. Musaev, 2010, The journal of physical chemistry. A.

Cs 8 Nb 6 O 19 ]-promoted nerve-agent decomposition † ‡

D. Musaev, C. Hill, A. Kaledin, 2018 .

Comparison of classical, new corrected-classical, and semiclassical IR spectra of non-rotating H2O with quantum calculations

J. Bowman, A. Kaledin, Xinchuan Huang, 2004 .

Photo- and Metal-Mediated Deconstructive Approaches to Cyclic Aliphatic Amine Diversification

R. Sarpong, M. Baik, D. Musaev, 2023, Journal of the American Chemical Society.

Impact of ambient gases on the mechanism of [Cs8Nb6O19]-promoted nerve-agent decomposition

D. Musaev, C. Hill, A. Kaledin, 2018, Chemical science.

A solvent-free solid catalyst for the selective and color-indicating ambient-air removal of sulfur mustard

A. Frenkel, Y. Geletii, D. Musaev, 2021, Communications Chemistry.

Impact of ambient gases on the mechanism of [Cs8Nb6O19]-promoted nerve-agent decomposition

D. Musaev, C. Hill, A. Kaledin, 2018, Chemical science.

Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer.

B. Braams, J. Bowman, Yimin Wang, 2009, The Journal of chemical physics.

An ab initio direct-trajectory study of the photodissociation of ClOOCl

K. Morokuma, A. Kaledin, 2000 .

A polarizability driven ab initio molecular dynamics approach to stimulating Raman activity: Application to C20

A. Kaledin, Martina Kaledin, J. Dyke, 2021 .

AB INITIO POTENTIAL ENERGY SURFACES FOR THE $I(^{2}P_{3/2})+O_{2}(a^{1}\Delta_{g})\leftrightarrow I(^{2}P_{1/2}) + O_{2}(X^{3}\Sigma^{-}{_{g}})$ ENERGY TRANSFER PROCESS

K. Morokuma, A. Kaledin, M. Heaven, 1998 .

[Prognostic value of diastolic dysfunction for sudden cardiac death of patients after myocardial infarction].

A. Kaledin, G. Kukharchik, S. Boldueva, 2011, Kardiologiia.

A Low-Order Permutationally Invariant Polynomial Approach to Learning Potential Energy Surfaces Using the Bond-Order Charge-Density Matrix: Application to Cn Clusters for n = 3–10, 20

A. Kaledin, Martina Kaledin, Jose Gutierrez-Cardenas, 2024, The journal of physical chemistry. A.