NON COVALENT INTERACTIONS LABORATORY
.....from molecules to materials
.....from molecules to materials
The Non Covalent Interactions (NCI) Lab is dedicated to exploring the origin, nature, and utility of noncovalent interactions in molecular and supramolecular systems. Noncovalent interactions, such as hydrogen, halogen, chalcogen, pnictogen, and triel bonding, play a central role in determining molecular structure, stability, reactivity, and assembly. Understanding these interactions at a fundamental level is critical for advancing modern chemistry, from catalysis to materials design.
At NCI Lab, we combine computational chemistry, quantum chemical analyses, and crystallographic techniques to uncover how weak forces govern molecular recognition, conformational preferences, and crystal packing. Our research spans both fundamental investigations, probing the physical origins of noncovalent interactions, and applied studies, where these insights are harnessed to design functional molecules, supramolecular assemblies, and advanced materials.
The lab’s mission is to bridge theory and experiment, providing a comprehensive understanding of molecular interactions while translating them into practical applications in catalysis, crystal engineering, and materials science. By integrating cutting-edge computational approaches with high-precision structural characterization, NCI Lab aims to uncover guiding principles for rational molecular design, inspire innovative solutions in chemical science, and train the next generation of chemists in fundamental and applied molecular research.
Latest News
May 2026: Congratulations to Dr. Rahul Shukla and collaborators for their latest publication in RSC CrystEngComm
April 2026: Congratulations to Dr. Rahul Shukla for his latest publication in JPCA
February 2026: Congratulations to Dr. Rahul Shukla and collaborators for their latest publication in RSC Journal of Materials Chemistry C
February 2026: Congratulations to Dr. Rahul Shukla and collaborators for their latest publication in JPCA
October 2025 : Congratulations to Dr. Rahul Shukla and collaborators for their latest publication in ChemPlusChem
August 2025: NCI Laboratory welcomes Venu Sandeep P as a full-time PhD student in the NCI Laboratory.
January 2025: NCI Laboratory welcomes Rongali Geetha Sravani as a PhD student in the Laboratory. Dr. Rahul Shukla will be a Co-PI for her thesis work on Supramolecular Chemistry.
December 2024: NCI Laboratory welcomes Yerramsetti Sudheer as M.Sc. Project Student.
December 2024: Congratulations to Dr. Rahul Shukla and collaborators for their latest Computational and Theoretical Chemistry publication.
October 2024: Congratulations to Dr. Rahul Shukla and collaborators for their latest ChemPhysChem publication.
September 2024: NCI Laboratory welcomes Anjali Devi as a PhD student in the Laboratory. Dr. Rahul Shukla will be a Co-PI for her thesis work on donor-acceptor interactions.
June 2024: NCI Laboratory congratulates Setti Handeep and Manepalli Maha Devi for obtaining their M.Sc. Degree.
March 2024: NCI Laboratory congratulates Dr. Rahul Shukla and collaborators for their recent publication in Acta Crystallographica Section B.
March 2024: NCI Laboratory congratulates Dr. Rahul Shukla and collaborators for their recent publication in Computational and Theoretical Chemistry.
February 2024: NCI Laboratory congratulates Dr. Rahul Shukla and collaborators for recent publication in JACS
February 2024: NCI Laboratory welcomes Setti Handeep and Manepalli Maha Devi as M.Sc. Project Student.
November 2023: Congratulations to Dr. Rahul Shukla and collaborators for their latest publication in RSC PCCP
July 2023: Congratulations to Dr. Rahul Shukla for receiving GITAM Research Seed Grant of INR 5,00,000 for his project focusing on application of noncovalent interactions in anion recognition.
June 2023: Congratulations to Dr. Rahul Shukla and collaborators for their latest publication in RSC PCCP
April 2023: Congratulations to Dr. Rahul Shukla and collaborators for their latest publication in JCS
February 2023: Congratulation to Dr. Rahul Shukla and collaborators for their latest publication in RSC PCCP
September 2022: Dr. Rahul Shukla join GITAM (Deemed to be University), Visakhapatnam Campus as Assistant Professor.