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The Journal of Physical Chemistry. A
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October 22, 2025
First-Principles Molecular Dynamics Simulations of Infrared and Raman Vibrational Spectra of H<sub>5</sub>O<sub>2</sub><sup>+</sup>, D<sub>5</sub>O<sub>2</sub><sup>+</sup>, DH<sub>4</sub>O<sub>2</sub><sup>+</sup>, and D<sub>4</sub>HO<sub>2</sub><sup>+</sup> from 50 to 300 K
Oluwaseun Omodemi, Martina Kaledin
Journal of Chemical Theory and Computation
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November 28, 2015
Ab Initio Studies of Structural and Vibrational Properties of Protonated Water Cluster H7O3(+) and Its Deuterium Isotopologues: An Application of Driven Molecular Dynamics
Martina Kaledin, Christopher A Wood
The Journal of Physical Chemistry. A
|
February 17, 2015
Driven molecular dynamics studies of the shared proton motion in the H5O2+·Ar cluster: the effect of argon tagging and deuteration on vibrational spectra
Martina Kaledin, Deborah T Adedeji
The Journal of Physical Chemistry. A
|
June 28, 2019
Assignment of Infrared-Active Combination Bands in the Vibrational Spectra of Protonated Molecular Clusters Using Driven Classical Trajectories: Application to N<sub>4</sub>H<sup>+</sup> and N<sub>4</sub>D<sup></sup>
Reagan Hooper, Dalton Boutwell, Martina Kaledin
Journal of Computational Chemistry
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June 23, 2022
Permutationally invariant polynomial representation of polarizability tensor surfaces for linear regression analysis
Oluwaseun Omodemi, Martina Kaledin, Alexey L Kaledin
The Journal of Physical Chemistry. A
|
March 3, 2006
Vibrational analysis of the H5O2+ infrared spectrum using molecular and driven molecular dynamics
Martina Kaledin, Alexey L Kaledin, Joel M Bowman
The Journal of Physical Chemistry. A
|
February 24, 2025
First-Principles Path Integral Monte Carlo Studies of the Pseudo Jahn-Teller Effect in the Aromatic Cyclo[10]carbon
Anna H James, Martina Kaledin, Alexey L Kaledin
Journal of Chemical Theory and Computation
|
December 3, 2015
All-Atom Calculation of the Normal Modes of Bacteriorhodopsin Using a Sliding Block Iterative Diagonalization Method
Alexey L Kaledin, Martina Kaledin, Joel M Bowman
The Journal of Physical Chemistry Letters
|
May 3, 2024
Quantum Monte Carlo Simulations of the Vibrational Wavefunction of the Aromatic Cyclo[10]carbon Using a Full Dimensional Permutationally Invariant Potential Energy Surface
Benjamin D Gibbas, Martina Kaledin, Alexey L Kaledin
Journal of Chemical Theory and Computation
|
August 10, 2023
Fitting Potential Energy Surfaces by Learning the Charge Density Matrix with Permutationally Invariant Polynomials
Younos Hashem, Katheryn Foust, Martina Kaledin, et al.
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Search research articles
Search
Showing results (1-10 of 19) with videos related to
Sort By:
Page
of 2
The Journal of Physical Chemistry. A
|
October 22, 2025
First-Principles Molecular Dynamics Simulations of Infrared and Raman Vibrational Spectra of H<sub>5</sub>O<sub>2</sub><sup>+</sup>, D<sub>5</sub>O<sub>2</sub><sup>+</sup>, DH<sub>4</sub>O<sub>2</sub><sup>+</sup>, and D<sub>4</sub>HO<sub>2</sub><sup>+</sup> from 50 to 300 K
Oluwaseun Omodemi, Martina Kaledin
Journal of Chemical Theory and Computation
|
November 28, 2015
Ab Initio Studies of Structural and Vibrational Properties of Protonated Water Cluster H7O3(+) and Its Deuterium Isotopologues: An Application of Driven Molecular Dynamics
Martina Kaledin, Christopher A Wood
The Journal of Physical Chemistry. A
|
February 17, 2015
Driven molecular dynamics studies of the shared proton motion in the H5O2+·Ar cluster: the effect of argon tagging and deuteration on vibrational spectra
Martina Kaledin, Deborah T Adedeji
The Journal of Physical Chemistry. A
|
June 28, 2019
Assignment of Infrared-Active Combination Bands in the Vibrational Spectra of Protonated Molecular Clusters Using Driven Classical Trajectories: Application to N<sub>4</sub>H<sup>+</sup> and N<sub>4</sub>D<sup></sup>
Reagan Hooper, Dalton Boutwell, Martina Kaledin
Journal of Computational Chemistry
|
June 23, 2022
Permutationally invariant polynomial representation of polarizability tensor surfaces for linear regression analysis
Oluwaseun Omodemi, Martina Kaledin, Alexey L Kaledin
The Journal of Physical Chemistry. A
|
March 3, 2006
Vibrational analysis of the H5O2+ infrared spectrum using molecular and driven molecular dynamics
Martina Kaledin, Alexey L Kaledin, Joel M Bowman
The Journal of Physical Chemistry. A
|
February 24, 2025
First-Principles Path Integral Monte Carlo Studies of the Pseudo Jahn-Teller Effect in the Aromatic Cyclo[10]carbon
Anna H James, Martina Kaledin, Alexey L Kaledin
Journal of Chemical Theory and Computation
|
December 3, 2015
All-Atom Calculation of the Normal Modes of Bacteriorhodopsin Using a Sliding Block Iterative Diagonalization Method
Alexey L Kaledin, Martina Kaledin, Joel M Bowman
The Journal of Physical Chemistry Letters
|
May 3, 2024
Quantum Monte Carlo Simulations of the Vibrational Wavefunction of the Aromatic Cyclo[10]carbon Using a Full Dimensional Permutationally Invariant Potential Energy Surface
Benjamin D Gibbas, Martina Kaledin, Alexey L Kaledin
Journal of Chemical Theory and Computation
|
August 10, 2023
Fitting Potential Energy Surfaces by Learning the Charge Density Matrix with Permutationally Invariant Polynomials
Younos Hashem, Katheryn Foust, Martina Kaledin, et al.
Page
of 2