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Saikiran Kotaru

Showing results (1-10 of 5) with videos related to

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Molecular Biosystems|June 27, 2017
Ligand-induced conformational preorganization of loops of c-MYC G-quadruplex DNA and its implications in structure-specific drug designS Harikrishna, Saikiran Kotaru, P I Pradeepkumar
The Journal of Chemical Physics|December 22, 2022
Spin-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculationsSaikiran Kotaru, Pavel Pokhilko, Anna I Krylov
Journal of Computational Chemistry|June 14, 2022
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin-flip DFT and Heisenberg effective HamiltoniansSaikiran Kotaru, Sven Kähler, Maristella Alessio, et al.
The Journal of Physical Chemistry Letters|June 4, 2026
VPT2 Calculations of Vibrational Energies of CH<sub>3</sub>COOC<sub>6</sub>H<sub>4</sub>COOH Done in Seconds on a Laptop Using a Machine Learned PotentialSaikiran Kotaru, Chen Qu, Apurba Nandi, et al.
The Journal of Physical Chemistry. A|January 7, 2026
New Permutationally Invariant Polynomial Potential Energy Surfaces for H<sub>5</sub>O<sub>2</sub><sup>+</sup> with Fast Analytical Gradients Calculated Using Reverse DifferentiationSaikiran Kotaru, Chen Qu, Paul L Houston, et al.
Pageof 1

Showing results (1-10 of 5) with videos related to

Sort By:
Pageof 1
Molecular Biosystems|June 27, 2017
Ligand-induced conformational preorganization of loops of c-MYC G-quadruplex DNA and its implications in structure-specific drug designS Harikrishna, Saikiran Kotaru, P I Pradeepkumar
The Journal of Chemical Physics|December 22, 2022
Spin-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculationsSaikiran Kotaru, Pavel Pokhilko, Anna I Krylov
Journal of Computational Chemistry|June 14, 2022
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin-flip DFT and Heisenberg effective HamiltoniansSaikiran Kotaru, Sven Kähler, Maristella Alessio, et al.
The Journal of Physical Chemistry Letters|June 4, 2026
VPT2 Calculations of Vibrational Energies of CH<sub>3</sub>COOC<sub>6</sub>H<sub>4</sub>COOH Done in Seconds on a Laptop Using a Machine Learned PotentialSaikiran Kotaru, Chen Qu, Apurba Nandi, et al.
The Journal of Physical Chemistry. A|January 7, 2026
New Permutationally Invariant Polynomial Potential Energy Surfaces for H<sub>5</sub>O<sub>2</sub><sup>+</sup> with Fast Analytical Gradients Calculated Using Reverse DifferentiationSaikiran Kotaru, Chen Qu, Paul L Houston, et al.
Pageof 1