1. BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules. Issue 8 (17th December 2019) Authors: Laghuvarapu, Siddhartha; Pathak, Yashaswi; Priyakumar, U. Deva Journal: Journal of computational chemistry Issue: Volume 41:Issue 8(2020) Page Start: 790 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Benchmark study on deep neural network potentials for small organic molecules. Issue 5 (6th December 2021) Authors: Modee, Rohit; Laghuvarapu, Siddhartha; Priyakumar, U. Deva Journal: Journal of computational chemistry Issue: Volume 43:Issue 5(2022) Page Start: 308 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Binding to gold nanoclusters alters the hydrogen bonding interactions and electronic properties of canonical and size-expanded DNA base pairs1. Issue 61 (4th July 2015) Authors: Rai, Sandhya; Singh, Harjinder; Priyakumar, U. Deva Journal: RSC advances Issue: Volume 5:Issue 61(2015) Page Start: 49408 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Carbodicarbenes and Striking Redox Transitions of their Conjugate Acids: Influence of NHC versus CAAC as Donor Substituents. Issue 2 (15th November 2022) Authors: Dolai, Ramapada; Kumar, Rahul; Elvers, Benedict J.; Pal, Pradeep Kumar; Joseph, Benson; Sikari, Rina; Nayak, Mithilesh Kumar; Maiti, Avijit; Singh, Tejender; Chrysochos, Nicolas; Jayaraman, Arumugam; Krummenacher, Ivo; Mondal, Jagannath; Priyakumar, U. Deva; Braunschweig, Holger; Yildiz, Cem B.; ... Journal: Chemistry Issue: Volume 29:Issue 2(2023) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Computational modeling of the catalytic mechanism of hydroxymethylbilane synthase. Issue 15 (28th March 2019) Authors: Bung, Navneet; Roy, Arijit; Priyakumar, U. Deva; Bulusu, Gopalakrishnan Journal: Physical chemistry chemical physics Issue: Volume 21:Issue 15(2019) Page Start: 7932 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Correction: Model molecules to classify CH⋯O hydrogen-bonds. Issue 58 (5th July 2018) Authors: Vibhute, Amol M.; Priyakumar, U. Deva; Ravi, Arthi; Sureshan, Kana M. Journal: Chemical communications Issue: Volume 54:Issue 58(2018) Page Start: 8136 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. DART: deep learning enabled topological interaction model for energy prediction of metal clusters and its application in identifying unique low energy isomers. Issue 38 (27th September 2021) Authors: Modee, Rohit; Agarwal, Sheena; Verma, Ashwini; Joshi, Kavita; Priyakumar, U. Deva Journal: Physical chemistry chemical physics Issue: Volume 23:Issue 38(2021) Page Start: 21995 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Deep learning enabled inorganic material generator. Issue 46 (18th November 2020) Authors: Pathak, Yashaswi; Juneja, Karandeep Singh; Varma, Girish; Ehara, Masahiro; Priyakumar, U. Deva Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 46(2020) Page Start: 26935 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Desolvation of Peptide Bond by O to S Substitution Impacts Protein Stability. (20th October 2021) Authors: Khatri, Bhavesh; Raghunathan, Shampa; Chakraborti, Sohini; Rahisuddin, R.; Kumaran, S.; Tadala, Raghu; Wagh, Padmakar; Priyakumar, U. Deva; Chatterjee, Jayanta Journal: Angewandte Chemie Issue: Volume 133:Number 47(2021) Page Start: 25074 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Desolvation of Peptide Bond by O to S Substitution Impacts Protein Stability. Issue 47 (20th October 2021) Authors: Khatri, Bhavesh; Raghunathan, Shampa; Chakraborti, Sohini; Rahisuddin, R.; Kumaran, S.; Tadala, Raghu; Wagh, Padmakar; Priyakumar, U. Deva; Chatterjee, Jayanta Journal: Angewandte Chemie international edition Issue: Volume 60:Issue 47(2021) Page Start: 24870 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗