News

06-Nov-2025: M.R. Nirmal, Ankit Khandelwal, Manoj Nambiar, and Sharma S. R. K. C. Yamijala published an article titled  "Parallelized Givens Ansatz for Molecular Ground States: Bridging Accuracy and Efficiency on NISQ Platforms" in The Journal of Physical Chemistry A. Congratulations, Nirmal! Link to the article 

01-Nov-2025: Babuji attended the inauguration of the Chennai chapter of the Society for Materials Chemistry (SMC) held at IIT Madras, and presented a poster on “Machine-Learned insights into Ion solvation in Electrolytes”. 

18-Oct-2025: Sumit Kumar, Kalpak Ghosh, Seung-Cheol Lee, and Sharma S. R. K. C. Yamijala published a review article entitled “Quantum Computing for Chemical Applications: Variational Algorithms and Beyond ” in the Journal of Indian Institute of Science. Congragulations Sumit! link to article

04-Oct-2025: Khushboo Bhardwaj, Pramod K. Verma, Samir Kumar Nayak, and Sharma S. R. K. C. Yamijala published an article in Nanoscale titled "Mechanistic Insights into Plasmon-Driven Hot Electron Transfer from Silver Nanoclusters to PFAS: Interplay of Size and Electronic Structure". Congratulations Khushboo! Link to the article

03-05 Oct-2025: Sumit won a chemistry challenge “Materials for Energy” in GenQ Hackathon World Tour 2025 in Calgary, Canada, organized by QAIventures.

25-27 Sept-2025: Samir presented a poster entitled “ Plasmon-Induced Degradation of Short-Chain PFAS by Noble Metal Nanoclusters” Catalysis and Reaction Engineering Symposium 2025 (CARES),  conducted by the Indian Institute of Technology Madras, Chennai. 

22-25 Sept-2025: Soumyasree attended and presented a poster on “ Harnessing the Biradical Nature of Ligands to Control Zero-Field Splitting in Molecular Spin Qubits”, in the QTech-2025 conference at the Hungarian Academy of Sciences, Budapest, Hungary.

08-Sept-2025: Samir, Khushboo, Ankita, Kalpak, and Soumyasree presented posters titled "Plasmon-Induced Degradation of Short-Chain PFAS by Noble Metal Nanoclusters", "Hot Electron Transfer From Nanoparticles to PFAS: A Size Dependent Study", "Effect of Surface Heterogeneity on Electrolyte Stability in Mg-metal Batteries: Insights from Large-scale Ab Initio Molecular Dynamics ", "Harnessing the Biradical Nature of Ligands to Control Zero-Field Splitting in Molecular Spin Qubits " and "Harnessing machine learning and composite quantum chemical methods for the efficient degradation of PFAS " respectively at the Chemistry in-House symposium.

Samir and Khushboo won the Best Poster Award at the symposium. Congratulations to both !

08-Sept-2025: Samir delivered an oral talk entitled “Realizing Direct Hot-Electron Transfer from Metal Nanoparticles to Per- and Polyfluoroalkyl Substances” at the Chemistry in-House Symposium. 

01-05-Sept-2025: Babuji Dandigunta attended the Summer Academy for Modeling Batteries (SAMBA) at the Technical University of Denmark (Lyngby campus), and presented a poster on “Machine-Learned insights into Ion solvation in Electrolytes.”

28-29-Aug-2025: Ankita gave an oral talk entitled “ Interfacial stability of Electrolytes at pure and oxidized Mg surfaces- Insights from Ab Initio Molecular Dynamics” at National Symposium on Electrochemical Science and Technology (NSEST-2025) held at SRMIST, Kattankulathur.

26-Aug-2025: Babuji Dandigunta attended and presented a poster on “Machine-Learned insights into Ion solvation in Electrolytes”, in the PSI-K 2025 conference at EPFL, Lausanne, Switzerland. 

31-Jul-2025: Samir published an article in The Journal of Physical Chemistry Letters entitled "Plasmon-Induced Degradation of Short-Chain PFAS by Noble Metal Nanoclusters". Congratulations Samir! Link to the article

Jul-Nov-2025: Chaitanya is teaching CY5017. Good luck!

17-June-2025: Babuji delivered his research proposal seminar. Congrats, Babuji!

11-12 June-2025: Ankita, Khushboo, and Samir presented posters titled  “ Interfacial Stability of Electrolytes at  Pure and Oxidized Mg Surfaces- Insights from Ab Initio Molecular Dynamics” , “Hot Electron Transfer in Ag Nanoparticles-PFAS Systems: A Size Dependent Study”  and “Efficiency of Bimetallic Noble Nanoclusters in Degrading Per-and Polyfluoroalkyl Substances” respectively at the  Small Sciences Symposium, jointly organized by the Wiley–Small family of journals and the Indian Institute of Technology Madras. 

Ankita won the best poster award at the symposium. Congrats, Ankita!

19 -21-May-2025: Ankita, Babuji, and Khushboo attended the AAPALI PSI-K 2025, held at IISER Pune.

Ankita and  Babuji presented a poster titled “ Interfacial stability of Electrolytes at  Pure and Oxidized Mg Surfaces- Insights from Ab Initio Molecular Dynamics” and "A Computational Framework for Accurate Estimation of Theoretical Specific Capacity: A Case Study of α-graphyne" respectively.

12-May-2025: Khushboo's work on "Phosphole Substitution for Enhanced Power Conversion Efficiencies in Organic Solar Cells" is published in Advanced Theory Simulations. Congratulations, Khushboo on your first lead-author article!

May-2025: Kalpak received the second position in the Tayur prize sponsored by Prof Sridhar Tayur of Carnegie Mellon University. Presentation took place on October 2023, prize was received on May 2025. Congrats, Kalpak!

30-Apr-2025: Pramod's work on "Realizing Direct Hot-Electron Transfer from Metal Nanoparticles to Per- and Polyfluoroalkyl Substances" is published in the Journal of Physical Chemistry Letters. Congratulations Pramod!

20-Apr-2025: Subhadeep's work on "Formation and Evolution of the Solid Electrolyte Interphase at Calcium Surfaces" is published in Applied energy materials. Congratulations Subhadeep! 

Mar-2025: Sumit was selected for Mitacs Global research award quantum initiative for exchange program at University of Calgary. Congrats, Sumit!

07-08-Mar-2025: Kalpak presented a Poster titled "Scaling Molecular Simulations on NISQ Devices by Machine Learning " at the Quantum Symposium for Young Investigators, held at IIT-Madras.

05-Mar-2025: Sumit has been selected for the International Immersion Experience (IIE) award - 7th cycle sponsored by the Office of Global Engagement, IIT-Madras. Congrats, Sumit!

24-Feb-2025: Ankita delivered her research proposal seminar. Congrats, Ankita! 

13-Feb-2025: Subhadeep gave his Ph. D. defence. Congrats, Subhadeep! on the successful completion of your Ph. D. all the best for all your future endeavours.

03 -11-Jan-2025: Ankita, Babuji, Khushboo, Samir, Subhadeep, Pramod, Soumyasree, and Sumit attended the conference on Evolution of Electronic Structure Theory & Experimental Realization (EESTER- 2025) . Soumyasree gave an oral presentation entitled "Cr-acene Complexes as Promising Candidates for Molecular Spin Qubits" . 

Jan-May-2025: Chaitanya is teaching CY5018. Good luck!

19-Oct-2024: Ankita's work on “AB–stacked bilayer β12–borophene as a promising anode material for alkali metal-ion batteries” is published in the Journal of Energy Storage. Congratulations, Ankita on your first lead-author article!

16-Oct-2024: Ankita's collaborative work with Prof. K. Vidyasagar titled "Synthesis and Characterization of Low-Dimensional Quaternary Sulfides of Thallium, Tl2Cu2GeS4, Tl2Ag2GeS4, and Tl2Ag2SnS4" is published in the journal of Inroganic Chemistry. Congratulations, Ankita.

5-Sep-2024: Chaitanya received the prestigious "Young Faculty Recognition Award" from IIT-Madras. Hearty congratulations, Chaitanya!

August 26-30, 2024: Abhinav contributed to an article titled "Quantum computing for applications in quantum chemistry" in  "Quantum Voyages" magazine issued by CQuICC, IIT Madras during the QCMC conference held between 26-30 August, 2024 in Chennai. Great job, Abhinav!

August 26-30, 2024: Sumit Kumar attended the "International Conference on Quantum Communication, Measurement and Computing 2024" (QCMC 24) held at IIT Madras. He was also one of the volunteers of the conference. Thanks for your help, Sumit.

19-Aug-2024: Babuji's work on "α-Graphyne with ultra-low diffusion barriers as a promising sodium-ion battery anode and a computational scheme for accurate estimation of theoretical specific capacity" is published in Nanoscale. Hearty congratulations Babuji on your first lead-author article!

9-Aug-2024: Ankita's collaborative work with Dr. K. D. M. Rao (IACS Kolkata) titled “Unveiling Double A-Site Cation Perovskite-Inspired Materials: From 0D-Cs3Bi2I9 to 2D-Cs2AgBi2I9 with Enhanced Charge Transport” is published in Chemistry of Materials.  Congratulations, Ankita. It is a long wait.

9-Aug-2024: Samir Kumar Nayak received the International Immersion Experience (IIE) award 6th cycle sponsored by the office of Global engagement at IIT Madras. Congratulations, Samir.

July 18-20, 2024: Soumyasree presented a poster titled "Cr-Benzene complex as a new candidate for molecular spin qubit" at the  Symposium on Magnetism and Spintronics (SMS 2024), held at IIT Bombay from 18th to 20th July 2024. Praomd also attended this symposium. Well done, Soumyasree!

July 15-16, 2024: Chaitanya and Pramod attended the "Topics in Quantum Dynamics (Young scientist conclave)" meeting held at IIT Bombay. Chaitanya delivered a lecture on "Plasmon induced degradation of perfluoroalkyl substances" and Pramod gave a talk titled "Plasmon-induced hot-carrier dynamics in metal-PFOA". Great job, Pramod!

July 7-12, 2024: Khushboo presented a poster titled "Effects of Symmetric Substitution on the Central Core and Terminal Groups of Non-Fullerene Acceptors: A Theoretical Study on the Y6 Acceptor" at the Gordon Research Conference on Molecular Interactions and Dynamics held at Stonehill College in Easton, Massachusetts, United States. Great job, Khushboo.

July-Nov-2024: Chaitanya is teaching CY5017 and CY5021. Good luck! 

26-June-2024: Chaitanya participated in the round table discussions at an invited "Technical Exchange" event at IBM, Mumbai. The event is held in connection to the IBM's vice-president, Jay Gambhetta's visit to India.

25-June-2024: Chaitanya delivered an invited lecture during the one-day workshop on "Release, estimation and remediation of PFAS compounds in the environment" organized by Prof. Tabish Nawaz at IIT Bombay. 

June 20-26, 2024: Kalpak attended the Mumbai Workshop on Quantum Chemistry (MWQC 2024) at IIT Bombay on the theme, "Machine Learning methods in Chemistry".

31-May-2024: Chaitanya delivered a lecture on quantum computing for energy applications to Renault company (Online, IIT Madras).

29-May-2024: Vikash and Anupriya's collaborative work with Prof. Pradeep's group on "Interparticle Antigalvanic Reactions of Atomically Precise Silver Nanoclusters with Plasmonic Gold Nanoparticles: Interfacial Control of Atomic Exchange" is published in Chemistry of Materials. Congrats, Vikash and Anupriya!

28-May-2024: Chaitanya's collaborative work with Prof. Sandeep's group on "Dispersion-driven cooperativity in alkyl perylene diimide oligomers: insights from density functional theory" is published in Chem. Phys. Chem. Congrats, Chaitanya!

23-May-2024: Ankita's collaborative work with Prof. Matte's group on "Identification of Environmentally Friendly Solvents to Exfoliate and Stabilize the Dispersions of Antimony Sulfide Nanosheets for Optoelectronic Applications" is published in ACS Appl. Nano Mater.. Congrats, Ankita!

17-May-2024: Chaitanya visited CEAT's R&D center in Vadodara, and delivered a lecture on the use cases of quantum chemistry and quantum computing for simulating materials (specifically, polymers).

15-May-2024: Sirjitha's M. Sc. thesis work on "Molecular graph theory" was selected for the final round of best thesis awards. All the best, Srijitha!

8-May-2024: Deepak, Dhiman, Shubham, and Srijita submitted their M. Sc. theses. All the best folks!

2-May-2024: Chaitanya delivered a lecture on "Computing the electrochemical properties of anode materials" for RSIC students (in our department).

30-Apr-2024: Khushboo successfully delivered her "Research proposal Seminar". Congrats, Khushboo!

6-Apr-2024: Chaitanya submitted two NQM proposals (with IITM and C-DAC) as a Co-PI. All the best!

5-Apr-2024: Prasad's collaborative work with Prof. Pradeep's group on "Spontaneous α-C−H Carboxylation of Ketones by Gaseous CO2 at the Air-water Interface of Aqueous Microdroplets" is published in Angew. Chem. Congrats, Prasad!

2-Apr-2024: Subhadeep gave his colloquium seminar. Congrats, Subhadeep! All the best for your thesis writing.

26-Mar-2024: Samir delivered his research proposal seminar. Congrats, Samir!

25-28-Feb-2024: Chaitanya attended and chaired the poster session at the MD@60 conference held at JNCASR, Bengaluru.

22-24-Feb-2024: Babuji, Samir, and Pramod attended and presented a poster at the International Conference on Materials Genome-III held at SRM University AP, Andhra Pradesh, India.

17-Feb-2024: Chaitanya attended Building India 2047 - IIT Madras CSR Summit.

16-Feb-2024: Chaitanya, Sumit, and Kalpak's collabration work with TCS-research on "Resource-Efficient Quantum Circuits for Molecular Simulations" is published in 16th International Conference on COMmunication Systems & NETworkS (COMSNETS), Bengaluru, India.

15-Feb-2024: Samir's work on "Computing accurate bond dissociation energies of emerging PFAS" is published in the journal of Hazardous materials. Congrats, Samir!

6-Feb-2024: Samir's collaboration work with Prof. Pradeep's group on “Formation and Dissociation of Dimethyl Ether Clathrate Hydrate in Interstellar Ice Mimics” is published in JPCC. Congrats, Samir!

31-Jan-2024: Chaitanya (along with Rohit and Anil) met CEAT officials.

15-Jan-2024: Chaitanya submitted the CEFIPRA proposal along with Rohit. All the best!

8-12-Jan-2024: Chaitanya, Kalpak, and Sumit recorded NPTEL lectures on performing quantum chemistry calculations on quantum computers.

Jan-June-2024: Chaitanya is teaching CY5018 : CHEMICAL BONDING AND GROUP THEORY. This is the first time Chaitanya would be teaching this course for the M. Sc. students. Good luck! 

14-16-Dec-2023: Pramod delivered a talk at Young Investigators Meet QCMT 2023 held at IISER Bhopal.

11-15-Dec-2023: Chaitanya gave an invited lecture on "Simulating 2D anode materials and solid-electrolyte interphase (SEI) using ab initio methods" at the "CoE Winter School on Molecular Materials and Functions 2023" held at IIT Madras. Sumit, Kalpak, Subhadeep, Khushboo, Ankita and Samir attended the school.

7-10-Dec-2023: Khushboo and Subhadeep received the best poster awards for the posters titled 'Effects of symmetric substitutions on the central core and terminal groups of non-fullerene acceptors: A theoretical case study on the Y6 acceptor', and  "A microscopic understanding for the formation and evolution of solid electrolyte interphase (SEI) at the calcium anode surface", respectively, at the Theoretical Chemistry Symposium 2023 (TCS-2023) held at IIT Madras.

Sumit and Kalpak presented the posters titled 'Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices' and "Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers" at TCS-2023.

Chaitanya gave an invited talk on "A microscopic understanding of the formation and evolution of solid electrolyte interphase (SEI) at the calcium anode surface" at TCS-2023. 

4-Dec-2023: Kalpak's work on "Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers." is published in ACS Omega. Congratulations, Kalpak!

24-Nov-2023: Chaitanya (along with the other CAMMD CoE members) delivered the IRIS 2.0 webinar.

13-Nov-2023: Chaitanya met ES&T letter editors.

1-Nov-2023: Dr. Abhinav joined as a postdoc. Welcome, Abhinav!

14-Oct-2023: Sanchit and Sumit's work on "O(3P) + N2 collisions for planetary aeronomy." is published in Monthly Notices of the Royal Astronomical Society. Congratulations, Sanchit and Sumit!

22-Sep-2023:  Dr. Soumyasree got selected as an Institute Post-Doctoral Fellow. Congratulations, Soumyasree!

10-Sep-2023: Prasad's collaboration work with Prof. Baidya's group on "Cobalt(III)-Catalyzed Free-Amine-Directed Site-Selective Allylation in 2-Aminobiaryls with Vinyl Cyclopropanes" is published in ACS Catalysis. Congratulations, Prasad!

23-Aug-2023: Ankita and Samir presented posters on "AB stacked bilayer β12 borophene as anode material for Alkali- metal ion batteries: A first-principles study" and "Accurate Bond Dissociation Energies of Various Per- and Polyfluoroalkyl Substances: Achieving Chemical Accuracy Using Connectivity-Based Hierarchy Schemes", respectively, at the Chemistry in-House Symposium (CiHS-2023). 

14-Aug-2023: Chaitanya gave a talk on "Stability of salts and solvents, and the formation of solid electrolyte interphase (SEI) at the calcium anode surface" at JFBMP-IITM&Deakin-Workshop2-Materials for Energy Generation (online).

11-Aug-2023: Representing the theoretical and computational division of the chemistry department, Chaitanya delivered a talk at Chem-AIM (industry expo) explaining the research of all chemistry faculty of the division. The CCMS group also presented a poster.

4-Aug-2023: Subhadeep gave his research proposal seminar. Congrats, Subhadeep.

3-Aug-2023: Chaitanya delivered an invited talk on "DNN Assisted Quantum Chemistry Calculations on Quantum Computers" at IBM Q3 Asia Pacific Technical Exchange (delivered an online talk).

2-Aug-2023: Chaitanya's review artice in collaboration with Prof. Bryan Wong's group on  "photoinduced PFAS degradation methods" is published in Current Opinion in Chemical Engineering. Congratulations, Chaitanya!

1-Aug-2023: Pramod joined us as a postdoc. A hearty welcome to our group, Pramod!

24-28-July-2023: Chaitanya attended and delivered an invited talk on "Stability of salts and solvents, and the formation of solid electrolyte interphase (SEI) at the calcium anode surface" at the NAMMA (New Approaches and Machine learning Methods for Ab initio calculations) Psi-K conference, which was held at both the IISC and JNC campuses, Bengaluru.

14th-15th-Jul-2023: Chaitanya attended a workshop on "Happiness, Habits and Success" organized by Prof. Siva at IITM.

1-July-2023: Vaibhav and Soumyasree joined as postdocs in the CCMS group. A warm welcome to our group Soumyasree and Vaibhav!

July-Nov-2023: Chaitanya is teaching CY5015 : Classical and Statistical Thermodynamics. This is the first time Chaitanya would be teaching Stat. Mech. for M. Sc. students. Good luck! 

22nd-23rd-Jun-2023: Chaitanya attended the " International Conference on Energy Conversion and Storage (IC-ECS-2023)" at Amrita Vishwa Vidyapeetham Coimbatore and gave a talk on Subhadeep's works on finding anode materials.

26-May-2023: Chaitanya delivered a two hour lecture on "Computing a Few Electrochemical Properties of Anode Materials" to XI and XII students who are attending the "The Research Science Initiative, Chennai (RSI-C)" at IIT-Madras.

12-Apr-2023: Kalpak presented a poster on "Classical ML for a quantum computer: Predicting molecular ground state energies", and  Chaitanya gave a talk on "Exploring chemistry on Quantum Computers" at IBM-IITM industry day held at IITM Research Park.

31-Mar-2023: Subhadeep's work on "Promising anode materials for alkali metal ion batteries: A case study on cobalt anti-MXenes" is published in the journal of "Physical Chemistry Chemical Physics". This is the second first-author publication for Subhadeep and first publication for Ankita (from our group). Hearty congratulations to both of you. Way to go! Thanks to Dr. Sandeep for his constant help throughout the project duration.

23-Mar-2023: Chaitanya is selected as an ‘MPHASIS Faculty Fellow’ for his contributions in Quantum Computing. Congratulations to the entire quantum team!

13-Mar-2023: Prasad's collaboration work with Prof. Pradeep's group on  "Induced Migration of CO2 from Hydrate Cages to Amorphous Solid Water under Ultrahigh Vacuum and Cryogenic Conditions" is published in J. Phys. Chem. Lett. Hearty congratulations, Prasad, for your first work from our group. 

March 06, 2023: Chaitanya "Organized a special Seminar from Aganitha Cognitive Solutions at our chemistry department on at 3.00 pm. Title: "" Insilico solutions for BioPharma - Computational chemistry in conjunction with AI/ML '' Speakers: 1. Chanukya Nanduru - General Manager & Head of Computational Chemistry Practice 2. Dr. Antarip Halder - Lead Scientist, Computational Chemistry Practice"

25-Feb-2023: Chaitanya gave an invited talk on "Computing a Few Electrochemical Properties that can Help us to Identify Whether a 2D Material can be a Promising Anode Material or Not." jointly organized by Electrochemical Society of India - ECS IITM Student Chapter (webinar).

23rd-27th, Jan-2023: Chaitanya Co-organized an internation conference on "Progress in Quantum Science and Technologies" (PiQuST). This conference is organized by the CQuICC center of IIT Madras, 23rd-27th Jan 2023.

Mr. Kalpak Ghosh and Mr. Sumit Kumar attended (and assisted as volunteers for) this conference and presented posters as well. Kalpak presented a poster on "Classical ML for a quantum computer: Predicting molecular ground state energies", and Sumit presented a poster titled “Atomic dance on quantum computer: Ab initio molecular dynamics simulation of small molecules on quantum computer”. Congratulations to everyone!

4th-12th, Jan-2023: Chaitanya Co-organized an internation conference on "Evolution of Electronic Structure Theory & Experimental Realization (EESTER- 2023)". This conference was organized by SRMIST KTR  (4 -7 January 2023) and IIT Madras (9-12 January 2023). 

Ms. Ankita Narwal, Mr. Babuji Dandigunta, Ms. Khushboo, Mr. Samir Kumar Nayak, Mr. Subhadeep Banerjee, and Mr. Sumit Kumar attended this conference. Subhadeep presented a poster titled “Promising anode materials for alkali metal ion batteries: A case study on cobalt anti-MXenes”.  Congrats to everyone! 

Mar-June-2023: Chaitanya is teaching CY1001 (Thermodynamics, Chemical Kinetics, and Quantum Chemistry) for the 1st year B. Tech. students. This is the first time Chaitanya would be teaching the B. Tech. first year students physically. Good luck!

Jan-May-2023: Chaitanya is teaching an elective course, CY6128 (Computational Quantum Chemistry and Molecular Simulations). Good luck, Chaitanya!

8-Dec-2022: Chaitanya gave an invited talk at the "Winter School on Advanced Quantum Computing," organized by the Mphasis Center for Quantum Information, Communication and Computing in collaboration (MCQuICC) with IITM Pravartak foundations and Association for Computing Machinery (ACM). He spoke on "Computing energies of small molecules on a quantum computer using variational quantum eigensolver."

5th-16th, Dec-2022: Mr. Kalpak Ghosh and Mr. Sumit Kumar attended (and assisted as TAs for a few practical sessions) the ACM Winter school on quantum computing. 5 - 16 December, 2022.

5-Dec-2022: Chaitanya gave an invited talk at the international conference, "Molecular Materials and Functions," organized by Prof. Pradeep, at IIT-Madras. He spoke on the "Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations." 

04-Nov-2022: Ankita was selected for the prestigious "Prime Minister Research Fellowship (PMRF)". Hearty congratulations, Ankita.

21-Oct-2022: Chaitanya gave an invited talk on "Variational quantum eigensolver," at a workshop organized by the MCQUICC center of IIT-Madras. 

14-Oct-2022: Chaitanya gave an invited talk to the TCS research team on "Computing energies and gradients of small molecules on a quantum computer using variational quantum eigensolver."

21-Sep-2022: Chaitanya filed the first patent from the CCMS group. The patent is on "A method for degradation of Harmful Perfluoroalkyl substances" (Application No: 202241053942).

5-Aug-2022: Chaitanya attended "Grant writing workshop", organized by ICSR. Delivered by Dr. Rajiv Kumar Tayal, Former Advisor in DST, New Delhi.

14-Jul-2022: Chaitanya attended the "SERB project writing workshop", organized by SERB (local organizer, Prof. Sekar).

21st-23rd, July-2022: Chaitanya attended "How teachers can make a difference", organized by Teaching Learning Center, IITM.

7th-9th, July-2022: Subhadeep presented a poster on his "Cobalt Anti-MXenes" work at the CSRI annual conference in Mohali. Good job, Subhadeep!

5th-11th, July-2022: Babuji, Chaitanya, Khushboo, and Samir attended the "Mumbai workshop on quantum chemistry (MWQC)." It was a nice experience!

July-Nov-2022: Chaitanya is teaching the CY5017 (Principles of QM) and CY5021 (Intro. to Comp. Chem.) courses to the 1st MSc.

14-June-2022: Subhadeep's work on "Cobalt Anti-MXenes as Promising Anode Materials for Sodium-Ion Batteries" is published in the "Journal of Physical Chemistry C." This is the first first-author publication for Subhadeep and first publication for Kalpak. Hearty congratulations to both of you. Way to go! Thanks to Dr. Sandeep for his constant help throughout the project duration.

7-June-2022: Jitender, Kalpak, and Subrat have successfully defended their M. Sc. theses, and all of them got 'A' grades for their projects. Congratulations to all of you!

27-May-2022: Chaitanya's collaboration work on the "Cooperative Supramolecular Polymerization Guided by Dispersive Interactions" along with Dr. Sandeep's and Dr. Venkat's groups is accepted in Wiley's "Chemistry-An Asian Journal" journal.

May-June-2022: Chaitanya is teaching the CY1051 (Spectroscopic methods) course. After joining as a faculty, for the first time, Chaitanya is taking in-person classes. Good luck, Chaitanya!

29-Apr-2022: Chaitanya's work on the "degradation of perfluoroalkyl substances using hydrated electrons" along with Sohag and Bryan is accepted in the ACS "Environmental Science and Technology" journal.

11-Apr-2022: Samir was selected for the prestigious "Prime Minister Research Fellowship (PMRF)". Hearty congratulations, Samir!

21-Mar-2022: Chaitanya's collaborative work with Pandeeswar (IIT-BHU) on "Single Amino Acid Nanozyme for Environmental Remediation" is published in the prestigious Nature Communications journal. Congrats, Chaitanya!

4th-6th, Mar-2022: Subhadeep gave an oral presentation on his "Cobalt Anti-MXenes" work at the SRC conference, IIT Kanpur. Good job, Subhadeep!

27-Feb-2022: Chaitanya gave an invited lecture (invited by Dr. Syambabu, Principal) at the national seminar on "Science, Technology, and Innovation are the key drivers for self-reliant India", DRG Government Degree College, Tadepalligudem, A. P. 

25-Feb-2022: Chaitanya's book chapter on "Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems" is published in the prestigious book series "Reviews in Computational Chemistry". Congrats on your first book chapter, Chaitanya!

Feb-March-2022: Chaitanya is teaching CY1001 (Quantum Part) for the 1st year B. Tech. students. He will be teaching the Angular momentum and Hydrogen atom problems to B. Tech. students in just 3-4 classes. Good luck, Chaitanya!

27-Nov-2021: Chaitanya's collaboration work with Naveen on "half-sandwich ruthenium(II) complexes" is accepted in the Journal of Molecular Structure. Congrats, Chaitanya!

2-Nov-2021: We got the approval for the DST-SERB-SRG grant. Way to go! 

25-Aug-2021: Chaitanya's work on "Photo-induced Degradation of PFASs" is accepted in the Journal of Hazardous Materials. Congrats, Chaitanya!

17-Aug-2021: Anshu defended her M. Sc. project. Congrats, Anshu!

2-Aug-2021: Chaitanya started teaching CY5017 (Quantum) and CY5021 (Computational) classes for the 1st M. Sc. students.

Aug-2021: Ankita, Babuji, Khushboo, and Sumit have joined the group as Ph. D. students. Welcome, all of you! 

16-July-2021: Chaitanya's collaboration work with Prashant (IIT-Patna) on "Borophene" was accepted in Advanced Materials. Congrats, Chaitanya!

31-May-2021: Chaitanya started teaching Quantum Chemistry (CY1001 course) to the B. Tech. students. 

20-May-2021: Kalpak, Subrat, and Jitender joined the group for their M. Sc. projects. Welcome, all of you!

12-May-2021: Chaitanya started teaching the "CY6128: Comp Quantum Chemistry and Molecular Simulations" course to the M. Sc. and Ph. D. students.

1-May-2021: Renovation of NCCR-102 finished, and we inaugurated the CCMS lab. Yay!

28-Apr-2021: Shyam joined the group as an online intern. Welcome, Shyam!

12-Apr-2021: Mriganka joined the group as an online intern. Welcome, Mriganka!

12-Apr-2021: Visakha joined the group as an online intern. Welcome, Visakha!

5-Apr-2021: Pridhi joined the group as an online intern. Welcome, Pridhi!

27-Mar-2021: Chaitanya attended the HPC workshop on OMP programming.

23-Mar-2021: Chaitanya joined the "Atomistic Modelling and Materials Design" projected center of excellence (pCoE) as a co-PI. Congrats, Chaitanya!

18-Mar-2021: Chaitanya got the New Faculty Support Grant (NFSG) from IIT-Madras. Congrats, Chaitanya!

10-Mar-2021: Chaitanya published his research article on "Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations" in ACS Applied Materials. Congrats, Chaitanya!

1-Mar-2021: Chaitanya submitted his SERB-SRG proposal. All the best, Chaitanya!

6-Feb-2021: Chaitanya went as a GATE-IR for the first time. :)

1-Feb-2021: Samir joined the CCMS group as a Ph. D. student. Welcome, Samir!

8-Jan-2021: Chaitanya published his research article on "the development of nonadiabatic dynamics in the DFTB+ software package" in JPCA. Congrats, Chaitanya!

5-Jan-2021: Anshu joined the CCMS group for her M. Sc. project. Welcome, Anshu!

29-Dec-2020: Chaitanya co-authored a publication on "Improved Band Gaps and Structural Properties from Wannier–Fermi–Löwdin Self-interaction Corrections for Periodic Systems" in Journal of Physics: Condensed Matter. Congrats, Chaitanya!

23-Dec-2020: The group got an account on the AQUA cluster. Let us start the work!

11-Dec-2020: Subahdeep joined the CCMS group as a Ph. D. student. Welcome, Subhadeep!

10-Dec-2020: The unfortunate demise of Prof. Amrendra Vijay! We miss you!

5-Dec-2020: Chaitanya got the New Faculty Initiation Grant (NFIG). Congrats, Chaitanya!

3-Dec-2020: Chaitanya published his article on "Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab Initio Molecular Dynamics" in JPC-letters. Congrats, Chaitanya!

3-Dec-2020: Chaitanya delivered a talk on "Adiabatic and Nonadiabatic dynamics: Applications in Catalysis, Batteries, and Organic Photovoltaics" at the CiHS-2020 (in-house symposium).

30-Nov-2020: We were allotted a lab space at NCCR-102. Yay!

17-Nov-2020: Chaitanya met Prof. Bhaskar Ramamurthy, Director, IITM.

Oct-2020: Chaitanya joined IIT-Madras as an assistant professor, and started the "Computational Chemistry and Materials Science, CCMS" group. Congratulations, Chaitanya!