Other Information

Educational Qualifications:

• A.I.S.S.C.E (C.B.S.E. Board) from Vikas Vidyalaya, Ranchi (Year:1987)

• B.Sc. (Chemistry Hons.) from Hindu College, University of Delhi (Year:1990)

• M.Sc. (Chemistry) from IIT, Delhi (Year:1992)

• Ph.D. (Chemistry) from University of Delhi (Year:2006)

• GATE-92 (Score=96.8 percentile)

• Twice cleared UGC-CSIR NET Examination(1992,1993)

 

Teaching experience: Approx. 30 Years

• B.Sc.–Physical Chemistry

• M.Sc.–Physical Chemistry

• Computational Chemistry (Pre Ph.D. coursework, CCS University)

 

Research Interest, Experience and Training

 

The primary aim of our research group is to obtain an atomistic-level theoretical understanding of the behaviour and properties of complex condensed-phase chemical and biological systems. This is done by modelling these materials through quantum - mechanical first principles simulations using density functional theory (DFT) and time dependent density functional theory (TDDFT). Codes using localized basis sets (Gaussian-09), plane wave basis sets (CPMD), and a combination of the two (CP2K) are employed and mastered. Motivated by the need for renewable - especially solar - energy, and exciting experiments in the field, one thrust area of our research involves the study of charge dynamics in dye-sensitized solar cells (Gratzel-type solar cells) based on nano-systems (quantum dots).

1. Ph.D. (Year of completion: 2006)

Title of Work:    Electronic Structure and Conduction Properties of Biomolecules and Conducting Polymers

University:          University of Delhi, Delhi

Supervisor:         Prof. A. K. Bakhshi

1. Fellowship

1. 1. IASc –INSA –NASI Summer Research Fellowship-2007 (May – July) Supervisor: Dr. Lavanya. M. Rammaniah,

Institution: Theoretical Physics group,

 

 

Bhabha Atomic Research Centre (BARC), Mumbai

 

1. 1. IASc –INSA –NASI Summer Research Fellowship-2011 (April – June) Supervisor: Prof. S. Ramasesha,

Institution: Solid State Structural Chemistry Unit, Indian Institute of Science (IISc), Banglore

 

 

1. Training/Schools (as participant)

 

1. 1. Biomolecular Simulations (Nov. 2007)

Organized by Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR),

Bangalore

 

1. 1. Multi-scale Modeling and Simulations of Hard and Soft Materials (Dec. 2009)

Organized by Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR),

Bangalore

 

1. 1. Introduction to Gaussian: Theory and Practice (Workshop) Dec. 2012

Organized by Gaussian Inc., USA & University of Delhi, New Delhi

 

1. 1. Workshop on “Dynamics of Photoinduced Electronic Excitations" (May 2017)

Organized by The Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste,

Italy

 

1. Training Programme on Organic Photovoltaics & Electronics Technology-2018 organized by the CSIR-National Physical Laboratory (08-10 August 2018
2. Online Workshop on “Electrochemical Energy Storage: Theory, Experiments and Applications” (May 2022) organized by The Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy

 

1. Research Projects

1. Principal Investigator

Title: First Principles Density Functional Studies of Drugs and Other Bio-molecules Principal Collaborator:                         Prof. Lavanya M Ramaniah, BARC, Mumbai Funding Agency:                                  BRNS (DAE, Govt. of India)

Duration:                                Four Years (2011-2015)

 

Amount Sanctioned:             22.07 lakhs

1. Mentor (Innovation Projects from Colleges 2012-13, Univ. of Delhi)

Title and Project Code:

Title: Understanding the mechanism of action of Prime Ayurvedic Plant drugs by undertaking a first principles quantum mechanical study of the structure property relationship and activity of the various chemical ingredients of these plants and undertaking In-Campus-Plantation aimed at understanding entrepreneurial activities in this area.

Project Code: DS-102

 

Name of College/Institution:              Dyal Singh College, University of Delhi

 

Principal Investigator:                      Dr. Amit Kumar

 

Research Collaborators

1. Prof. Lavanya M. Rammaniah, Physics Group, BARC, Mumbai (Since 2011)
2. Prof. Michael Odelius, Department of Physics, Stockholm University, Sweden (Since 2013)
3. Dr. Kh. S. Singh, Department of Physics, Digambar Jain College, Baraut, Baghpat, Uttar Pradesh (Since 2013)
4. Prof. Shashank Deep, Department of Chemistry, I.I.T., Delhi (Since 2015)
5. Dr. Rohith John, Department of Chemistry, I.I.T., Delhi (Since 2017)

 

1. International visit

Visit to Prof. Michael Odelius at Stockholm University, Sweden research group for a week in the period from 02-12-2013 to 10-12-2013 in connection to a research collaboration on “Dye-sensitized solar cells”. The visit and travel expenses were covered through an internationalization grant from Stockholm University.

1. Research guidance (as supervisor/ co-supervisor)

Completed

1. Dr. Vipin Kumar
2. Dr. Astha
3. Dr. Robin
4. Dr. Kalpna Jain

 

1. Dr. Sakshi Chaudhary

 

 

1. Resource person/Co-Ordinator in Seminars, Conferences, Symposia, Workshops etc.

1. As College Coordinator, successfully organized a one-month (25th February to 27th March 2023) online National Faculty Induction Programme/Orientation Course in collaboration with Guru Angad Dev Teaching Learning Centre, SGTB Khalsa College, University of Delhi, under the Pandit Madan Mohan Malaviya National Mission on Teachers and Teaching (PMMMNMTT), Ministry of Education.

 

1. As resource person successfully conducted a two-day workshop on “Computational Methods and Molecular Modelling” at the Department of Chemistry, University of Delhi, on September 2–3, 2022

 

1. As a resource person conducted two days (6-7th October 2021) on Computational Chemistry: A new approach to understanding and solving chemical problems organised by Department of Chemistry of Acharya Narendra Dev College, University of Delhi
2. 12th July 2021- Resource Person for the workshop on open source tools for Chemistry organised by Rajdhani College, University of Delhi

 

1. 10-16-July-2021- As a resource person conducted hands on session on Avogadro and ORCA during online FDP on online Chemistry teaching organized by department of Chemistry, MES Ponnani College, Kerala in association with SIAS research forum

 

1. Coordinator-26th June 2021- online guidance program (competitive examination) in association with IIT Kanpur Research scholars (College activity)

 

1. 12th February 2021- coordinated outreach program for high school students

 

1. 5th- 16th Feb. 2021- Resource Person in International Workshop on " Supporting Chemistry Research with modern DFT (Density Functional Theory): Software, Techniques, and Applications" organised by Sankalchand Patel University, Gujrat.

 

1. Feb-April-2021-Resource Person and content developer- Short term course cum international workshop on "Computational Chemistry" organized by Hindu College, University of Delhi in collaboration with Department of Physics, Stockholm University, Sweden and Department of Chemistry, Janta Vedic College, Baraut.

 

1. 4th July 2020- organized (as coordinator) a career guidance online program (Resource Person: Dr. Ramkaran Sharma (International Scientist, KAUST university)

 

1. Our Department activity (9th May 2020): As resource person conducted a webinar on "Learning Chemistry through ODYSSEY & SPARTAN" in collaboration with the developer of ODYSSEE software Prof Jurgen Schnitker (Wavefunction Inc., USA) and Neotel Systems & Services Ltd., Chandigarh.

 

1. Resource person; 6th April 2020, Webinar entitled "molecular visualisation series-I" organised by Hindu College, University of Delhi in collaboration with Wavefunction Inc., USA

 

1. 8th May 2020- coordinator outreach program (Dr. Ramakaran)

 

 

1. 2nd May 2020- organized (as coordinator) an online webinar on "Chemistry and Career" (Resource Person: Dr. Ramkaran)

 

• Resource person for the Webinar entitled “Molecular Visualisation Series I” on Learning Chemistry through ODYSSEY Software organized by the Department of Chemistry, Hindu College in collaboration with Wavefunction Inc., USA and Neotel System and Services on 6th April 2020.
• Resource person for the Workshop entitled “Ab-initio molecular modeling of environment friendly organic based materials” during three days science festival organized by Hindu College, University of Delhi on 29-02-2020.
• Invited Speaker at an International Conference on Advanced Materials, Energy & Environmental Sustainability (ICAMEES-2018) held during December 14-15, 2018 at University of Petroleum & Energy Studies (UPES)-Dehradun, India and delivered a lecture  on  “Charge  Transfer  in  Dye-Quantum  Dot  Composites: First Principles DFT Study”
• Invited Speaker, Workshop on “High Performance Supercomputing” at Inter University Accelerator Centre, New Delhi and delivered a lecture on “Dye sensitized Quantum Dots- A first principles density functional theory study” during March 11-13, 2015.
• Delivered oral talk on the topic entitled “Quantum dots sensitized with organic dyes: A first principles density functional theory study” at Guru Gobind Singh Indraprastha University, Dwarka, New Delhi during Feb. 17-18, 2015
• Delivered oral talk on the topic entitled “Quantum dots sensitized with multiple fluorescein dyes: A first principles density functional theory study” in the section of Materials Science during the 102nd Indian Science Congress held at University of Mumbai, Mumbai from January 3 – 7, 2015.
• Delivered oral talk at ISCA Haridwar chapter in National Conference on "Innovations in Science and Technology for Inclusive Development" March 22-23, 2014 at Department of Chemistry, Ch Charan Singh University, Meerut

 

1. Invited Speaker at an international conference on “Recent Trends in Interdisciplinary Sciences: Opportunities and Challenges” (RTISOC-2014) during Feb. 28 – Mar. 01, 2014 at Multanimal Modi College, Modinagar, U.P., India.

1. Invited Speaker in National workshop on “Recent Trends in Materials Science: Experimental and Computational Aspects” 26 – 27th April 2013, at Rukmini Devi Institute of Advanced Studies, Rohini, Delhi.

1. Invited Speaker in Workshop on “High Performance Supercomputing” at Inter University Accelerator Centre, New Delhi (Nov. 2012) and delivered a lecture on “First principles density functional studies of Drugs and other Biomolecules”

1. Invited Speaker in Workshop on “High Performance Supercomputing”, at Inter University Accelerator Centre, New Delhi (2010) and delivered a lecture on “Structures, energetics and Chemical Properties of Bio and Drug molecules: A First Principles Study”
2. Other academic activities

1. Developed contents/tutorials for short term course on Computational Chemistry (Avogadro & ORCA software). The tutorials have been uploaded on YouTube (https://youtube.com/playlist?list=PLJIwRG-f5Gjd95jUG4cGjfSxs2gQfQAza)
2. Development of E-contents (Developed more than 75 video lectures on different topics of Physical Chemistry for UG and PG students. The lectures have been uploaded on Uttar Pradesh Higher Education Digital Library Portal (https://heecontent.upsdc.gov.in/)
3. As resource person delivered lectures (Total:10 each sessions) on methodology and applications of computational chemistry during the Ph. D. Course work at CCS University Meerut (Sessions: 2021, 2018, 2017, 2015, 2014)

 

 

 

1. List of Publications

1. International Refereed Journals

 

1. First principles studies of some polymer–PCBM complexes for PV cells, Kalpna Jain, Reena Jain, Khundrakpam Saratchandra Singh, Shyam Kishor, Lavanya M. Ramaniah, Journal of Physics and Chemistry of Solids, 188, 2024, 111932

 

1. Effect of pH and temperature on physicochemical properties, aggregation behaviour and degradation kinetics of quercetin and baicalein in nearly aqueous media, Nidhi K. Bhatia Vijay Raj Tomar , Ishika , Shyam Kishor and Shashank Deep, Journal of Molecular Liquids, 366, 2022, 120236

 

1. Heteroleptic Cu(I) bis-diimine complexes as sensitizers in dye- sensitized solar cells (DSSCs): on some factors affecting intramolecular charge transfer, Radha Mishra, Kalpna Jain, Vinay Prabha Sharma, Shyam Kishor and Lavanya M. Ramaniah, Phys. Chem. Chem. Phys., 2022,24, 17217-17232

 

 

1. Experimental    and    theoretical    investigations    on    fullerene    (C60) induced                    compact     CH3NH3PbI3 perovskite    thin     films,     Virendra Kumar, Anand                Pandey, Lokendra  Kumar, Manohar          Singh, Ashwani Kumar, Shyam                  Kishor, Kalpna        Jain, Khundrakpma               Saratchandra Singh and Beer Pal Singh, Physica Scripta, 2022, 97, 075809 https://doi.org/10.1088/1402-4896/ac74ec

 

1. Composition Related Tunability of “Green” Core/Shell Quantum Dots for Photovoltaic Applications from First Principles, Kalpna Jain, Shyam Kishor, Khundrakpam Saratchandra Singh, Michael Odelius, and Lavanya M. Ramaniah J. Phys. Chem. C 2021, 125, 27046−27057 https://doi.org/10.1021/acs.jpcc.1c05230

 

1. N-diethylaminosalicylidene based “turn-on”fluorescent Schiffbase chemosensor for Al3+ ion: Synthesis, characterisation and DFT/TD- DFT studies,

Mukesh Kumar, Amit Kumar, Shyam Kishor, Santosh Kumar, Amit Kumar, Navneet Manav, A. K. Bhagi, Sunil Kumar, Rohith P. John , J. Mol. Struct., 2022, 1247, 131257 (Available online 11th August 2021) https://doi.org/10.1016/j.molstruc.2021.131257

Impact factor 3.196. Indexing. ISSN · 0022-2860

 

1. Green CsSnX3 (X = Cl, Br, I)-Derived Quantum Dots for Photovoltaic Applications: First-Principles Investigations, Bhakti Kshirsagar, Namrata Jaykhedkar, Kalpna Jain, Shyam Kishor, Vaishali Shah, Lavanya M. Ramaniah, and Shivani Tiwari, J. Phys. Chem. C , 2021 125 (4), 2592-2606

Impact factor 4.189 Indexing ISSN 1932-7447 (print); 1932-7455 (web)

 

 

1. Structural charecterisation and theoretical study of a dinuclear copper (II) complex bridged by meta –phenylenediiminophenolate moiety, Mukesh Kumar, Shyam Kishor, Amit Kumar, A. K. Bhagi, Rohith P. John , J. Mol. Struct., 2020, 1199, 126996 (Available online 31 August 2019)

Impact factor 3.196. Indexing. ISSN · 0022-2860

 

 

1. Quantum Dot as an Electron or Hole Acceptors: On Some Factors Affecting Charge Transfer in Dye-Quantum Dot Composites, Kalpna Jain, Shyam Kishor, Khundrakpam S. Singh, Michael Odelius and Lavanya M. Ramaniah, Phys.Chem.Chem.Phys. 2018,20, 27036 Impact factor (2018). 3.906 Indexing.

ISSN · 1463-9076 (print) 1463-9084 (web)

 

 

1.             A selective ‘turn on’ fluorescent chemosensor for detection of Al3+ in aqueous medium: Experimental and theoretical studies, Mukesh Kumar, Amit Kumar, Md. Serajul Haque Faizi, Santosh Kumar, Mantu Kumar Singh Sumanta Kumar Sahu, Shyam Kishor, Rohith P. John, Sensor and Actuators

 

B, 2018, 260, 888-899 Impact factor (2018) 5.667. Indexing ISSN 0925-4005

 

 

1. Synthesis, crystal structure and luminescence properties of acenaphthene benzohydrazide based ligand and its zinc(II) complex, Mukesh Kumar, Soumyabrata Roy, Md. Serajul Haque Faizi, Santosh Kumar, Mantu Kumar Singh , Shyam Kishor, Sebastian C. Peter , Rohith P. John, J. of Mol. Struct. 2017, 1128 , 195 Impact factor 3.196. Indexing ISSN ·. 0022-2860

 

1.   Effect of pH and temperature on conformational equilibria and aggregation behaviour of curcumin in aqueous binary mixtures of ethanol, Nidhi K. Bhatia, Shyam Kishor, Nidhi Katyal, Pankaj Gogoi, Payal Narang and Shashank Deep RSC Adv., 2016, 6, 103275 ISSN · 2046-2069 (Impact factor: 3.289)

 

1.   Density functional investigation and some optical experiments on dye- sensitized quantum dots, Kalpna Jain, Sreejith Kaniyankandy, Shyam Kishor, Ida Josefsson, Hirendra N. Ghosh, Khundrakpam S. Singh, Sumit Mookerjee, Michael Odelius and Lavanya M. Ramaniah, Phys.Chem.Chem.Phys., 2015, 17, 28683 Impact factor 4.449. Indexing. ISSN · 1463-9076 (print) 1463-9084 (web)

 

1.   Aryl alkyl carbene–Pd complex assisted C–Cl bond activation: an unprecedented cross-coupling route to trans-stilbenes, Abadh Kishor Jha, Shyam Kishor and Nidhi Jain, RSC Adv., 2015, 5, 55218. ISSN · 2046-2069

 

1.   First-principles DFT study of cyclic and acyclic nucleoside phosphonates, Vipin Kumar, Shyam Kishor and Lavanya M. Ramaniah, Struct Chem 2014, 25, 1725. ISSN: 1040-0400 (Print) 1572-9001 (Online) (Impact factor: 1.854)

 

1.    Understanding the antioxidant behavior of some vitamin molecules: a first- principles density functional approach, Vipin Kumar, Shyam Kishor and Lavanya M. Ramaniah, J. Mol. Model. 2013, 19, 3175 - 3186.

ISSN: 1610-2940 (Print) 0948-5023 (Online) (Impact factor: 1.438)

 

1.   First-principles DFT study of some acyclic nucleoside analogues (anti-herpes drugs), Vipin Kumar, Shyam Kishor and Lavanya M. Ramaniah, Med. Chem. Res. 2013, 22, 5990 -6001. ISSN: 1054-2523 (Print) 1554-8120 (Online) (Impact

factor: 1.436)

 

 

1.    Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach, Vipin Kumar, Shyam Kishor and L. M. Ramaniah, J Mol. Model., 2012,18, 3969 ISSN: 1610-2940 (Print) 0948-5023 (Online) (Impact factor: 1.438)

 

1.       Characterisation and evaluation of pharmaceutical solvates of Atorvastatin calcium by thermoanalytical and spectroscopic studies, Renu Chadha, Astha Kuhad, Poonam Arora and Shyam Kishor, Chemistry Central Journal, 2012, 6,

114        ISSN: 1752-153X (electronic version), (Impact factor: 2.552)

 

 

1. Chemical reactivity analysis of some alkylating drug molecules – A density functional theory approach, Vipin Kumar, Gaurav Jain, Shyam Kishor and L. M. Ramaniah, Comput. & Theor. Chem., 2011, 968, 18. ISSN: 2210-271X (Impact factor: 1.403)

 

1. Structural and energetic properties of α-amino acids: a first principles density functional study, Shyam Kishor, S. S. Dhayal, M. Mathur and L. M. Ramaniah, Molecular Physics, 2008, 106, 228 [ISSN: 0026-8976 (Print), 1362-3028 (Online),

Impact factor: 1.837]

 

 

 

1. National Refereed Journals

 

1. 1. Electronic structure of seven component model protein chain: Effect of electron correlations, Shyam Kishor, A.K. Bakhshi, Ind. J. Chem., 2005, 44(A), 2195 ISSN: 0376-4710 (Print) (Impact factor<1)

 

1. 1. Electronic structure of SRY gene, Shyam Kishor, A.K. Bakhshi, Ind. J. Chem., 2005, 44(A), 673.
   2. Electronic structure of model protein chains: Effect of basis set and secondary structure, Shyam Kishor, A. K. Bakhshi, Ind. J. Chem, 2004, 43(A), 1619.
   3. Electronic structure of single stranded DNA base stacks, Shyam Kishor, A.K. Bakhshi, Ind. J. Chem, 2003, 42(A), 1815.

 

Symposium/Conference Proceedings

1. International

 

1. 1. Dye-sensitization of CdS nano-cage – A density functional theory approach, Kalpna Jain, Shyam Kishor, Kh. S. Singh, Ida Josefsson, Micheal Odelius and Lavanya M Ramaniah AIP Conf. Proc. 1731, 050050 (2016)

ISSN :0094-243X (print); 1551-7616 (web)

 

 

1. 1.  A first principles DFT study of UV-Visible absorbing low band gap push pull polymer, Kalpna Jain, Shyam Kishor, Kh. S. Singh and Lavanya M Ramaniah, AIP Conf. Proc. 1731, 080030 (2016)

ISSN :0094-243X (print); 1551-7616 (web)

 

1. 1. First principles DFT study of dye-sensitized CdS quantum dots, Kalpna Jain, Shyam Kishor, Kh. S. Singh, Ida Josefesson, Michael Odelius, and Lavanya M. Ramaniah, AIP Conference Proceedings 2014, 1591, 583

ISSN :0094-243X (print); 1551-7616 (web)

 

 

1. 1. Understanding the antioxidant behavior of water soluble vitamins: a first- principles DFT study, Vipin Kumar, Shyam Kishor and Lavanya M. Ramaniah, Proceedings of the 4th DAE- BRNS International Symposium on Materials Chemistry, (2012) BARC, Mumbai, India.

( Dec 2012; 647 p; Bhabha Atomic Research Centre; Mumbai (India); ISMC-2012: 4. interdisciplinary symposium on materials chemistry; Mumbai (India); 11-15 Dec 2012; ISBN 81-88513-50-4)

 

1. 1. A First Principles DFT Study of Novel 1,3,5-triphenyl-2-pyrazolines,Vipin Kumar, Shyam Kishor, M. Doble and L. M. Ramaniah, Solid State Physics AIP Conf. Proc. 2012, 1447, 171

ISBN: 978-0-7354-1044-2  [http://doi.org/10.1063/1.4709935]

 

1. 1. A first principles DFT study of antiherpes agents, Vipin Kumar, Shyam Kishor and Lavanya M. Ramaniah, Inter. Conf. Comput. Electronics & Nanotech., 1st-2nd March 2012, 9, Amity University Rajasthan, Jaipur

ISBN: 9789381348659

 

1. 1. Density Functional Study of Some Potential Antiviral Drug Molecules, Vipin Kumar, Shyam Kishor and L. M. Ramaniah, Proceedings of the 3rd DAE-BRNS Inter.

Symp. Mater. Chem., 2010, BARC, Mumbai

 

(Society for Materials Chemistry, Mumbai (India); Chemistry Division, Bhabha Atomic Research Centre, Mumbai (India); 629 p; ISBN 81-88513-40-7; Dec 2010; p. 386; ISMC-2010: 3. DAE-BRNS international symposium on materials chemistry; Mumbai (India); 7-11 Dec 2010)

1. 1. First Principles Investigation of the Structures and Energetics of Vitamins by Density Functional Theory, Vipin Kumar, Shyam Kishor and L. M. Ramaniah, Proceedings of the 2nd DAE-BRNS Inter. Symp. Mater. Chem., 2008, 373 BARC,

Mumbai

(Dec 2008; 504 p; Board of Research in Nuclear Sciences; Mumbai (India); ISMC-08: 2. DAE-BRNS international symposium on materials chemistry; Mumbai (India); 2-6 Dec 2008; ISBN 81-88513-26-1)

1. National
   1. Electronic structure of some polythiophene and polysilole based donor- acceptor polymers, Kalpana Jain, Vipin Kumar, Shyam Kishor and Lavanya M. Ramaniah, Proceedings of the DAE-BRNS symposium on “Current Trends in Theoretical Chemistry”, 2013, 50, BARC, Mumbai, India.

(2013; 219 p; Bhabha Atomic Research Centre; Mumbai (India); CTTC-2013: DAE-BRNS symposium on current trends in theoretical chemistry; Mumbai (India); 26-28 Sep 2013; Reference Number 45077797, Publication Year 2013, INIS Volume 45, INIS Issue 31 )

1. 1. Theoretical investigation of the NRTIs: A First Principles DFT Study, Vipin Kumar, Shyam Kishor and L. M. Ramaniah, Proceedings of the DAE Solid State Physics Symposium, 2009, 54, 251.

ISBN 978-81-8372-054-0

(54. DAE solid state physics symposium; Vadodara(India); 14-18 Dec 2009; ISBN 978-81-8372-054-0)

 

1. 1. Theoretical investigation of the Alkylating Drugs: A First Principles DFT Study, Gaurav Jain, Shyam Kishor and L.M.Ramaniah, Proceedings of the DAE Solid State Physics Symposium, (2009), 54, 761.

(54. DAE solid state physics symposium; Vadodara(India); 14-18 Dec 2009; ISBN 978-81-8372-054-0)

 

 

1. 1. First Principles Density Functional Study of the Structures and Energetics of Antiviral Drug Molecules, Vipin Kumar, Shyam Kishor and L. M. Ramaniah, Proceedings of the DAE Solid State Physics Symposium, 2008, 53, 313. ISBN 978-81-

8372-044-1

(53. DAE solid state physics symposium; Mumbai (India); 16-20 Dec 2008; ISBN 978-81-8372-044-1)

 

1. 1. Comparative Investigation of the Structures and Energetics of α-amino acids by First Principles Density Functional Theory, Shyam Kishor, S. S. Dhayal, L. M. Ramaniah, Proceedings of the DAE Solid State Physics Symposium, 2007, 52, 201

(DAE solid state physics symposium; Mysore (India); 27-31 Dec 2007; ISBN 81- 8372-035-8)