共 15 条
- [1] Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and MaterialsJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, 7 (05) : 1336 - 1343Mayhall, Nicholas J.Raghavachari, Krishnan
- [2] Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large moleculesMOLECULAR PHYSICS, 2015, 113 (19-20) : 3057 - 3066Jose, K. V. JovanRaghavachari, Krishnan
- [3] Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent MoleculesJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (08) : 2669 - 2675Mayhall, Nicholas J.Raghavachari, Krishnan
- [4] Exploring protein-ligand interactions using molecules-in-molecules (MIM) fragment-based approachABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 256Thapa, BishnuBeckett, DanielRaghavachari, Krishnan
- [5] Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based ApproachJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (09) : 4238 - 4247Jose, K. V. JovanBeckett, DanielRaghavachari, Krishnan
- [6] Efficient implementation of molecules-in-molecules fragment-based method for chiroptical vibrational spectra of large moleculesABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252Jose, K. V. JovanRaghavachari, Krishnan
- [7] Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based ApproachJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (02) : 585 - 594Jose, K. V. JovanRaghavachari, Krishnan
- [8] Efficient implementation of molecules-in-molecules fragment-based approach for chiroptical vibrational spectra of large moleculesABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252Jose, K. V. JovanRaghavachari, Krishnan
- [9] Fragment-based models for calculating accurate potential energy surfaces and spectroscopic properties of large molecules and nanoscale systemsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254Raghavachari, Krishnan
- [10] Fragment-based models for calculating accurate potential energy surfaces and spectroscopic properties of large molecules and nanoscale systemsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252Raghavachari, Krishnan