Martina Kaledin

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Kennesaw State University

United States

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Martina Kaledin is a Professor at Kennesaw State University in the United States. Her research interests encompass quantum chemistry and molecular dynamics, with a focus on potential energy surfaces and vibrational wavefunctions. Recent articles authored by her address topics such as the pseudo Jahn–Teller effect, permutationally invariant polynomial approaches, and the application of quantum Monte Carlo simulations to complex molecular systems.

Recent Grants

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RUI: Computational Study of Vibrational Motion in Hydrogen-Bonded Systems

Open Date: 2019-09-01

Close Date: 2023-08-01

Articles (11)

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2025

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2024

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2024

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2023

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2023

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2022

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2022

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2022

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2022

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2021

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2020

Collaborators (1)

Alexey L. Kaledin

Emory University

UNITED STATES

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Martina Kaledin

Research Interests

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Recent Grants

Articles (11)

First-Principles Path Integral Monte Carlo Studies of the Pseudo Jahn–Teller Effect in the Aromatic Cyclo[10]carbon

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

Quantum Monte Carlo Simulations of the Vibrational Wavefunction of the Aromatic Cyclo[10]carbon Using a Full Dimensional Permutationally Invariant Potential Energy Surface

Fitting Potential Energy Surfaces by Learning the Charge Density Matrix with Permutationally Invariant Polynomials

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

A Fermi resonance and a parallel-proton-transfer overtone in the Raman spectrum of linear centrosymmetric N4H+: A polarizability-driven first principles molecular dynamics study

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

Intramolecular Proton Transfer in the Hydrogen Oxalate Anion and the Cooperativity Effects of the Low-Frequency Vibrations: A Driven Molecular Dynamics Study

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

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

Analysis of the Proton Transfer Bands in the Infrared Spectra of Linear N2H+···OC and N2D+···OC Complexes Using Electric Field-Driven Classical Trajectories

Collaborators (1)

Alexey L. Kaledin

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