News

4-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." 

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!