Ramakrishnan R - Search Results

1

Stereo-electronic factors influencing the stability of hydroperoxyalkyl radicals: transferability of chemical trends across hydrocarbons and ab initio methods.

Kandpal SC, Otukile KP, Jindal S, Senthil S, Matthews C, Chakraborty S, Moskaleva LV, Ramakrishnan R. Kandpal SC, et al. Among authors: ramakrishnan r. Phys Chem Chem Phys. 2023 Oct 18;25(40):27302-27320. doi: 10.1039/d3cp03598k. Phys Chem Chem Phys. 2023. PMID: 37791466

2

The chemical space of B, N-substituted polycyclic aromatic hydrocarbons: Combinatorial enumeration and high-throughput first-principles modeling.

Chakraborty S, Kayastha P, Ramakrishnan R. Chakraborty S, et al. Among authors: ramakrishnan r. J Chem Phys. 2019 Mar 21;150(11):114106. doi: 10.1063/1.5088083. J Chem Phys. 2019. PMID: 30902009

3

Critical benchmarking of popular composite thermochemistry models and density functional approximations on a probabilistically pruned benchmark dataset of formation enthalpies.

Das SK, Chakraborty S, Ramakrishnan R. Das SK, et al. Among authors: ramakrishnan r. J Chem Phys. 2021 Jan 28;154(4):044113. doi: 10.1063/5.0032713. J Chem Phys. 2021. PMID: 33514111

4

Troubleshooting unstable molecules in chemical space.

Senthil S, Chakraborty S, Ramakrishnan R. Senthil S, et al. Among authors: ramakrishnan r. Chem Sci. 2021 Mar 2;12(15):5566-5573. doi: 10.1039/d0sc05591c. Chem Sci. 2021. PMID: 34163773 Free PMC article.

5

Data-driven modeling of S₀ → S₁ excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design.

Gupta A, Chakraborty S, Ghosh D, Ramakrishnan R. Gupta A, et al. Among authors: ramakrishnan r. J Chem Phys. 2021 Dec 28;155(24):244102. doi: 10.1063/5.0076787. J Chem Phys. 2021. PMID: 34972385

6

Understanding the Role of Intramolecular Ion-Pair Interactions in Conformational Stability Using an Ab Initio Thermodynamic Cycle.

Chakraborty S, Mandal K, Ramakrishnan R. Chakraborty S, et al. Among authors: ramakrishnan r. J Phys Chem B. 2023 Jan 26;127(3):648-660. doi: 10.1021/acs.jpcb.2c06803. Epub 2023 Jan 13. J Phys Chem B. 2023. PMID: 36638237

7

Resilience of Hund's rule in the chemical space of small organic molecules.

Majumdar A, Ramakrishnan R. Majumdar A, et al. Among authors: ramakrishnan r. Phys Chem Chem Phys. 2024 May 22;26(20):14505-14513. doi: 10.1039/d4cp00886c. Phys Chem Chem Phys. 2024. PMID: 38741560

8

Influence of pseudo-Jahn-Teller activity on the singlet-triplet gap of azaphenalenes.

Majumdar A, Jindal K, Das S, Ramakrishnan R. Majumdar A, et al. Among authors: ramakrishnan r. Phys Chem Chem Phys. 2024 Oct 30;26(42):26723-26733. doi: 10.1039/d4cp02761b. Phys Chem Chem Phys. 2024. PMID: 39403735

9

Machine learning modeling of Wigner intracule functionals for two electrons in one-dimension.

Bhavsar R, Ramakrishnan R. Bhavsar R, et al. Among authors: ramakrishnan r. J Chem Phys. 2019 Apr 14;150(14):144114. doi: 10.1063/1.5089597. J Chem Phys. 2019. PMID: 30981252

10

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.

Kilaj A, Gao H, Tahchieva D, Ramakrishnan R, Bachmann D, Gillingham D, von Lilienfeld OA, Küpper J, Willitsch S. Kilaj A, et al. Among authors: ramakrishnan r. Phys Chem Chem Phys. 2020 Jun 24;22(24):13431-13439. doi: 10.1039/d0cp01396j. Phys Chem Chem Phys. 2020. PMID: 32515452

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