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Journal of Chemical Theory and Computation
|
November 26, 2015
Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy
Raghunath O Ramabhadran, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
April 16, 2021
Pathways for the Formation of Formamide, a Prebiotic Biomonomer: Metal-Ions in Interstellar Gas-Phase Chemistry
Sorakayala Thripati, Raghunath O Ramabhadran
Accounts of Chemical Research
|
November 14, 2014
The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry
Raghunath O Ramabhadran, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
October 24, 2017
Metal-Ion- and Hydrogen-Bond-Mediated Interstellar Prebiotic Chemistry: The First Step in the Formose Reaction
Sorakayala Thripati, Raghunath O Ramabhadran
The Journal of Physical Chemistry. A
|
May 11, 2012
Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methods
Raghunath O Ramabhadran, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
November 24, 2015
Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy
Raghunath O Ramabhadran, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
October 20, 2023
Accurate Computation of Aqueous p<i>K</i><sub>a</sub>s of Biologically Relevant Organic Acids: Overcoming the Challenges Posed by Multiple Conformers, Tautomeric Equilibria, and Disparate Functional Groups with the Fully Black-Box p<i>K</i>-Yay Method
Roshni W Pereira, Raghunath O Ramabhadran
The Journal of Physical Chemistry. A
|
September 24, 2020
pK-Yay: A Black-Box Method Using Density Functional Theory and Implicit Solvation Models to Compute Aqueous p<i>K</i><sub>a</sub> Values of Weak and Strong Acids
Roshni W Pereira, Raghunath O Ramabhadran
The Journal of Physical Chemistry. B
|
July 29, 2014
Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy
Arkajyoti Sengupta, Raghunath O Ramabhadran, Krishnan Raghavachari
Journal of Computational Chemistry
|
August 18, 2015
Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost
Arkajyoti Sengupta, Raghunath O Ramabhadran, Krishnan Raghavachari
Page
of 4
Search research articles
Search
Showing results (1-10 of 31) with videos related to
Sort By:
Page
of 4
Journal of Chemical Theory and Computation
|
November 26, 2015
Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy
Raghunath O Ramabhadran, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
April 16, 2021
Pathways for the Formation of Formamide, a Prebiotic Biomonomer: Metal-Ions in Interstellar Gas-Phase Chemistry
Sorakayala Thripati, Raghunath O Ramabhadran
Accounts of Chemical Research
|
November 14, 2014
The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry
Raghunath O Ramabhadran, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
October 24, 2017
Metal-Ion- and Hydrogen-Bond-Mediated Interstellar Prebiotic Chemistry: The First Step in the Formose Reaction
Sorakayala Thripati, Raghunath O Ramabhadran
The Journal of Physical Chemistry. A
|
May 11, 2012
Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methods
Raghunath O Ramabhadran, Krishnan Raghavachari
Journal of Chemical Theory and Computation
|
November 24, 2015
Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy
Raghunath O Ramabhadran, Krishnan Raghavachari
The Journal of Physical Chemistry. A
|
October 20, 2023
Accurate Computation of Aqueous p<i>K</i><sub>a</sub>s of Biologically Relevant Organic Acids: Overcoming the Challenges Posed by Multiple Conformers, Tautomeric Equilibria, and Disparate Functional Groups with the Fully Black-Box p<i>K</i>-Yay Method
Roshni W Pereira, Raghunath O Ramabhadran
The Journal of Physical Chemistry. A
|
September 24, 2020
pK-Yay: A Black-Box Method Using Density Functional Theory and Implicit Solvation Models to Compute Aqueous p<i>K</i><sub>a</sub> Values of Weak and Strong Acids
Roshni W Pereira, Raghunath O Ramabhadran
The Journal of Physical Chemistry. B
|
July 29, 2014
Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy
Arkajyoti Sengupta, Raghunath O Ramabhadran, Krishnan Raghavachari
Journal of Computational Chemistry
|
August 18, 2015
Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost
Arkajyoti Sengupta, Raghunath O Ramabhadran, Krishnan Raghavachari
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