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The Journal of Chemical Physics
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December 22, 2010
Steepest descent reaction path integration using a first-order predictor-corrector method
Hrant P Hratchian, Michael J Frisch, H Bernhard Schlegel
The Journal of Chemical Physics
|
March 17, 2017
Explaining the MoVO<sub>4</sub><sup>-</sup> photoelectron spectrum: Rationalization of geometric and electronic structure
Lee M Thompson, Caroline C Jarrold, Hrant P Hratchian
The Journal of Chemical Physics
|
November 5, 2013
Divalent pseudoatoms for modeling Si(100) surfaces
Benjamin C Gamoke, Ujjal Das, Hrant P Hratchian, et al.
The Journal of Physical Chemistry. B
|
February 24, 2006
Hydrogen-bonding interactions in peptide nucleic acid and deoxyribonucleic acid: a comparative study
Holly Elizabeth Herbert, Mathew D Halls, Hrant P Hratchian, et al.
Journal of Chemical Theory and Computation
|
January 12, 2026
Excitation/Relaxation Analysis of Electronic Transitions Using Difference Density Natural Orbitals
Andrew J Bovill, Ali Abou Taka, Hassan Harb, et al.
The Journal of Physical Chemistry Letters
|
May 19, 2025
Quantifying Design Principles for Light-Emitting Materials with Inverted Singlet-Triplet Energy Gaps
Varun Rishi, Ali Abou Taka, Hrant P Hratchian, et al.
Journal of Chemical Theory and Computation
|
November 29, 2022
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models
Ali Abou Taka, Hector H Corzo, Aurora Pribram Jones, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 25, 2006
Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis
John E Knox, Mathew D Halls, Hrant P Hratchian, et al.
Journal of Computational Chemistry
|
December 22, 2021
Using projection operators with maximum overlap methods to simplify challenging self-consistent field optimization
Hector H Corzo, Ali Abou Taka, Aurora Pribram-Jones, et al.
Journal of Chemical Theory and Computation
|
October 27, 2025
Generalized Internal Coordinates for Creative Exploration of Interatomic Geometries
Aleksandr V Marenich, Edward N Brothers, Hrant P Hratchian, et al.
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of 6
Search research articles
Search
Showing results (21-30 of 58) with videos related to
Sort By:
Page
of 6
The Journal of Chemical Physics
|
December 22, 2010
Steepest descent reaction path integration using a first-order predictor-corrector method
Hrant P Hratchian, Michael J Frisch, H Bernhard Schlegel
The Journal of Chemical Physics
|
March 17, 2017
Explaining the MoVO<sub>4</sub><sup>-</sup> photoelectron spectrum: Rationalization of geometric and electronic structure
Lee M Thompson, Caroline C Jarrold, Hrant P Hratchian
The Journal of Chemical Physics
|
November 5, 2013
Divalent pseudoatoms for modeling Si(100) surfaces
Benjamin C Gamoke, Ujjal Das, Hrant P Hratchian, et al.
The Journal of Physical Chemistry. B
|
February 24, 2006
Hydrogen-bonding interactions in peptide nucleic acid and deoxyribonucleic acid: a comparative study
Holly Elizabeth Herbert, Mathew D Halls, Hrant P Hratchian, et al.
Journal of Chemical Theory and Computation
|
January 12, 2026
Excitation/Relaxation Analysis of Electronic Transitions Using Difference Density Natural Orbitals
Andrew J Bovill, Ali Abou Taka, Hassan Harb, et al.
The Journal of Physical Chemistry Letters
|
May 19, 2025
Quantifying Design Principles for Light-Emitting Materials with Inverted Singlet-Triplet Energy Gaps
Varun Rishi, Ali Abou Taka, Hrant P Hratchian, et al.
Journal of Chemical Theory and Computation
|
November 29, 2022
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models
Ali Abou Taka, Hector H Corzo, Aurora Pribram Jones, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 25, 2006
Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis
John E Knox, Mathew D Halls, Hrant P Hratchian, et al.
Journal of Computational Chemistry
|
December 22, 2021
Using projection operators with maximum overlap methods to simplify challenging self-consistent field optimization
Hector H Corzo, Ali Abou Taka, Aurora Pribram-Jones, et al.
Journal of Chemical Theory and Computation
|
October 27, 2025
Generalized Internal Coordinates for Creative Exploration of Interatomic Geometries
Aleksandr V Marenich, Edward N Brothers, Hrant P Hratchian, et al.
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of 6