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Journal of Chemical Theory and Computation
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November 19, 2015
Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach
K V Jovan Jose, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
January 14, 2016
Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach
K V Jovan Jose, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
February 15, 2017
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment
K V Jovan Jose, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
November 21, 2015
Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM Boundaries
K V Jovan Jose, Krishnan Raghavachari
Chirality
|
November 30, 2016
Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptides
K V Jovan Jose, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
June 13, 2025
Geometric Guidance Integrated with Directed Electrostatics Strategy within a Graph Neural Network Approach for Nanocluster Structure Prediction
Sridatri Nandy, K V Jovan Jose
Journal of Chemical Theory and Computation
|
January 15, 2025
Directed Electrostatics Strategy Integrated as a Graph Neural Network Approach for Accelerated Cluster Structure Prediction
Sridatri Nandy, K V Jovan Jose
The Journal of Chemical Physics
|
April 2, 2008
An ab initio investigation on (CO2)n and CO2(Ar)m clusters: geometries and IR spectra
K V Jovan Jose, Shridhar R Gadre
Journal of Chemical Information and Modeling
|
February 24, 2026
Machine Learning-Assisted Local-to-Global Optimization Strategy for Accelerated Molecular Cluster Structure Prediction
Gunjan R Ramteke, K V Jovan Jose
The Journal of Chemical Physics
|
May 23, 2012
Construction of high-dimensional neural network potentials using environment-dependent atom pairs
K V Jovan Jose, Nongnuch Artrith, Jörg Behler
Page
of 3
Search research articles
Search
Showing results (1-10 of 27) with videos related to
Sort By:
Page
of 3
Journal of Chemical Theory and Computation
|
November 19, 2015
Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach
K V Jovan Jose, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
January 14, 2016
Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach
K V Jovan Jose, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
February 15, 2017
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment
K V Jovan Jose, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
November 21, 2015
Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM Boundaries
K V Jovan Jose, Krishnan Raghavachari
Chirality
|
November 30, 2016
Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptides
K V Jovan Jose, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
June 13, 2025
Geometric Guidance Integrated with Directed Electrostatics Strategy within a Graph Neural Network Approach for Nanocluster Structure Prediction
Sridatri Nandy, K V Jovan Jose
Journal of Chemical Theory and Computation
|
January 15, 2025
Directed Electrostatics Strategy Integrated as a Graph Neural Network Approach for Accelerated Cluster Structure Prediction
Sridatri Nandy, K V Jovan Jose
The Journal of Chemical Physics
|
April 2, 2008
An ab initio investigation on (CO2)n and CO2(Ar)m clusters: geometries and IR spectra
K V Jovan Jose, Shridhar R Gadre
Journal of Chemical Information and Modeling
|
February 24, 2026
Machine Learning-Assisted Local-to-Global Optimization Strategy for Accelerated Molecular Cluster Structure Prediction
Gunjan R Ramteke, K V Jovan Jose
The Journal of Chemical Physics
|
May 23, 2012
Construction of high-dimensional neural network potentials using environment-dependent atom pairs
K V Jovan Jose, Nongnuch Artrith, Jörg Behler
Page
of 3