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Machine Learning Modeling of Materials with a Group-Subgroup Structure
Prakriti Kayastha, Raghunathan Ramakrishnan
Crystal structures connected by continuous phase transitions are linked through mathematical relations between crystallographic groups and their subgroups. In the present study, we…
Troubleshooting Unstable Molecules in Chemical Space
Salini Senthil, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
A key challenge in automated chemical compound space explorations is ensuring veracity in minimum energy geometries---to preserve intended bonding connectivities. We discuss an ite…
High-Throughput Design of Peierls and Charge Density Wave Phases in Q1D Organometallic Materials
Prakriti Kayastha, Raghunathan Ramakrishnan
Soft-phonon modes of an undistorted phase encode a material's preference for symmetry lowering. However, the evidence is sparse for the relationship between an unstable phonon wave…
Revving up 13C NMR shielding predictions across chemical space: Benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
Amit Gupta, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
The requirement for accelerated and quantitatively accurate screening of nuclear magnetic resonance spectra across the small molecules chemical compound space is two-fold: (1) a ro…
Critical Benchmarking of the G4(MP2) Model, the Correlation Consistent Composite Approach and Popular Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies
Sambit Kumar Das, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
First-principles calculation of the standard formation enthalpy, (298K), in such large scale as required by chemical space explorations, is amenable only with density…
Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: Separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase
Ardita Kilaj, Hong Gao, Diana Tahchieva +6
The Diels-Alder cycloaddition, in which a diene reacts with a dienophile to form a cyclic compound, counts among the most important tools in organic synthesis. Achieving a precise…