Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities von Parthiban, Srinivasan, Martin, Jan M. L.

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Acridinedione-based fluorescence ‘turn-off’ sensor for real-time detection of carcinogenic Cr (VI) ions von Parthiban Ragavi, Srinivasan, Viswambaran Asharani, Indira

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Benchmark ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y- + CH3X → CH3Y + X- (X,Y = F,Cl,Br). Validation of Hybrid DFT Methods von Parthiban, Srinivasan, de Oliveira, Glênisson, Martin, Jan M. L

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Dual-channel fluorescent sensor for rapid Cu2+ and Fe3+ detection: Enhanced sensitivity and selectivity with triazole-substituted acridinedione derivative von Ragavi, Srinivasan Parthiban, Thirumalai, Dhakshanamurthy, Asharani, Indira Viswambaran, Radhakrishnan, Vidya, Jerome, Peter

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Dual-channel fluorescent sensor for rapid Cu 2+ and Fe 3+ detection: Enhanced sensitivity and selectivity with triazole-substituted acridinedione derivative von Ragavi, Srinivasan Parthiban, Thirumalai, Dhakshanamurthy, Asharani, Indira Viswambaran, Radhakrishnan, Vidya, Jerome, Peter

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Post-CCSD(T) ab initio thermochemistry of halogen oxides and related hydrides XOX, XOOX, HOX, XOn, and HXOn (X = F, Cl), and evaluation of DFT methods for these systems von Karton, Amir, Parthiban, Srinivasan, Martin, Jan M L

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Bench scale production of methanol from crude glycerol (1,2,3-Propanetriol) using Zirconium loaded fluorine doped tin oxide von Mani, Yuvarani, Ramakrishnan, Rajkumar, Senthil Kumar, P., Devaraj, Thiruselvi, Rajendran, Deva, Narasimman, Arunbalaji Venkatalakshmi, Srinivasan, Roobak Parthiban, Sivanesan, Subramanian

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HeCiX: Integrating Knowledge Graphs and Large Language Models for Biomedical Research von Kulkarni, Prerana Sanjay, Jain, Muskaan, Sheshanarayana, Disha, Parthiban, Srinivasan

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Fully ab initio atomization energy of benzene via Weizmann-2 theory von Parthiban, Srinivasan, Martin, Jan M. L.

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Post-CCSD(T) ab Initio Thermochemistry of Halogen Oxides and Related Hydrides XOX, XOOX, HOX, XO n , and HXO n (X = F, Cl), and Evaluation of DFT Methods for These Systems von Karton, Amir, Parthiban, Srinivasan, Martin, Jan M. L

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HeCiX: Integrating Knowledge Graphs and Large Language Models for Biomedical Research von Prerana Sanjay Kulkarni, Jain, Muskaan, Sheshanarayana, Disha, Srinivasan Parthiban

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Discovery of the First Metallaquinone von Ashkenazi, Nissan, Vigalok, Arkadi, Parthiban, Srinivasan, Ben-David, Yehoshoa, Shimon, Linda J. W, Martin, Jan M. L, Milstein, David

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Theoretical study of XONO2 (X=Br, OBr, O2Br): Implications for stratospheric bromine chemistry von Parthiban, Srinivasan, Lee, Timothy J.

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Benchmark ab Initio Energy Profiles for the Gas-Phase S{sub N}2 Reactions Y- + CH{sub 3}X {yields} CH{sub 3}Y + X{sup -} (X,Y = F,Cl,Br). Validation of Hybrid DFT Methods von Parthiban, Srinivasan, Oliveira, Glenisson de, Martin, Jan

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Theoretical Study of Chlorine Nitrates:  Implications for Stratospheric Chlorine Chemistry von Parthiban, Srinivasan, Lee, Timothy J, Guha, Sujata, Francisco, Joseph S

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Ab initio investigation of the atmospheric molecule bromine nitrate: Equilibrium structure, vibrational spectrum, and heat of formation von Parthiban, Srinivasan, Lee, Timothy J.

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Benchmark ab Initio Energy Profiles for the Gas-Phase S N 2 Reactions Y - + CH 3 X → CH 3 Y + X - (X,Y = F,Cl,Br). Validation of Hybrid DFT Methods von Parthiban, Srinivasan, de Oliveira, Glênisson, Martin, Jan M. L.

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Adiabatic electron affinity and ionization potential for BrO radical von Francisco, Joseph S., Parthiban, Srinivasan, Lee, Timothy J.

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Accurate calculations on excited states: new theories applied to the –OX, –XO, and –XO2 (X=Cl and Br) chromophores and implications for stratospheric bromine chemistry von Lee, Timothy J., Parthiban, Srinivasan, Head-Gordon, Martin

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Accurate calculations on excited states: new theories applied to the –OX, –XO, and –XO 2 (X=Cl and Br) chromophores and implications for stratospheric bromine chemistry von Lee, Timothy J., Parthiban, Srinivasan, Head-Gordon, Martin

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