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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 113, 2015 - Issue 19-20: Special Issue in Honour of Sourav Pal
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Invited Articles

Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules

K.V. Jovan JoseDepartment of Chemistry, Indiana University, Bloomington, IN, USAView further author information
&
Krishnan RaghavachariDepartment of Chemistry, Indiana University, Bloomington, IN, USACorrespondence[email protected]
View further author information
Pages 3057-3066 | Received 26 May 2015, Accepted 09 Jul 2015, Published online: 15 Sep 2015

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Martin Head-Gordon. (2016) Editorial. Molecular Physics 114:9, pages 1445-1446.
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Articles from other publishers (21)

K.V. Jovan Jose & Krishnan Raghavachari. 2024. Comprehensive Computational Chemistry. Comprehensive Computational Chemistry 139 152 .
Laura N. Olive, Eric V. Dornshuld, Henry F. SchaeferIIIIII & Gregory S. Tschumper. (2023) Competition between Solvent···Solvent and Solvent···Solute Interactions in the Microhydration of the Tetrafluoroborate Anion, BF 4 – (H 2 O) n =1,2,3,4 . The Journal of Physical Chemistry A 127:42, pages 8806-8820.
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Nityananda Sahu, Subodh S. Khire & Shridhar R. Gadre. (2023) Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins. The Journal of Chemical Physics 159:4.
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Paige E. Bowling, Dustin R. Broderick & John M. Herbert. (2023) Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions. The Journal of Physical Chemistry Letters 14:16, pages 3826-3834.
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Sruthy K. Chandy & Krishnan Raghavachari. (2023) Accurate and Cost-Effective NMR Chemical Shift Predictions for Nucleic Acids Using a Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Theory and Computation 19:2, pages 544-561.
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Subodh S. Khire, Nityananda Sahu & Shridhar R. Gadre. (2022) MTASpec software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level. Computer Physics Communications 270, pages 108175.
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Sruthy K. Chandy, Bishnu Thapa & Krishnan Raghavachari. (2020) Accurate and cost-effective NMR chemical shift predictions for proteins using a molecules-in-molecules fragmentation-based method. Physical Chemistry Chemical Physics 22:47, pages 27781-27799.
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Benjamin W. Noffke, Daniel Beckett, Liang-shi Li & Krishnan Raghavachari. (2020) Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Theory and Computation 16:4, pages 2160-2171.
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Jana Hudecová & Petr Bouř. 2020. Vibrational Spectroscopy in Protein Research. Vibrational Spectroscopy in Protein Research 219 248 .
John M. Herbert. (2019) Fantasy versus reality in fragment-based quantum chemistry. The Journal of Chemical Physics 151:17.
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Jie Liu, Bhaskar Rana, Kuan-Yu Liu & John M. Herbert. (2019) Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics . The Journal of Physical Chemistry Letters 10:14, pages 3877-3886.
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Ankur Kumar Gupta, Bishnu Thapa & Krishnan Raghavachari. (2019) Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based Approach. Journal of Chemical Theory and Computation 15:7, pages 3991-4002.
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Sibali Debnath, Arkajyoti Sengupta, K. V. Jovan Jose & Krishnan Raghavachari. (2018) Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions. Journal of Chemical Theory and Computation 14:12, pages 6226-6239.
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Albrecht Goez & Johannes Neugebauer. 2018. Frontiers of Quantum Chemistry. Frontiers of Quantum Chemistry 139 179 .
Kuan-Yu Liu & John M. Herbert. (2017) Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs. The Journal of Chemical Physics 147:16.
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K. V. Jovan Jose & Krishnan Raghavachari. 2017. Fragmentation. Fragmentation 141 163 .
K. V. Jovan Jose & Krishnan Raghavachari. (2017) Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment. Journal of Chemical Theory and Computation 13:3, pages 1147-1158.
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K. V. Jovan Jose & Krishnan Raghavachari. (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. Chirality 28:12, pages 755-768.
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Prasad L. Polavarapu. 2016. Chiroptical Spectroscopy. Chiroptical Spectroscopy 89 122 .
Nityananda Sahu & Shridhar R. Gadre. (2016) Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach. The Journal of Chemical Physics 144:11.
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K. V. Jovan Jose & Krishnan Raghavachari. (2016) Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach. Journal of Chemical Theory and Computation 12:2, pages 585-594.
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