Gateway downtime: 2021 March 25th Thursday from 8:00 am – 10:00 am (Eastern Time) Downtime is for mandatory system update with new features. Please use shared queues if you donot use all 128 cores available on Bridges2 and Expanse. Please set the core count in Create Experiment to the numer of processors you request in the input if any.

Papers and publications

SEAGrid has enabled the following publications. See the Cite page to find out how to cite the SEAGrid project.

2021

  • Syed Imran Hassan, Ashanul Haque, Yassin A. Jeilani, Rashid Ilmi, Md. Serajul Haque Faizi, Imran Khan, Md. Mushtaque, Thioxanthone-based organic probe with aggregation enhanced emission and exceptional mineral acids sensing abilities, Journal of Molecular Structure,Volume 1224,2021,129004, https://doi.org/10.1016/j.molstruc.2020.129004

2020

  • Thi Chinh Ngo, Tam V.-T. Mai, Thao Thi Pham, Svetlana Jeremic, Zoran Markovic, Lam K. Huynh, Duy Quang Dao Natural acridones and coumarins as free radical scavengers: Mechanistic and kinetic studies, Chemical Physics Letters, Volume 746, 2020, 137312, https://doi.org/10.1016/j.cplett.2020.137312.
  • Daniel Dumett Torres and Prashant K. Jain Ab Initio Investigation of Cooperativity in Ion Exchange 2020 124 (46), 25615-25620, DOI: 10.1021/acs.jpcc.0c08197
  • Kheddo, A., Rhyman, L., Elzagheid, M.I. et al. Adsorption of synthetic dyed wastewater using activated carbon from rice husk. SN Appl. Sci. 2, 2170 (2020). https://doi.org/10.1007/s42452-020-03922-5
  • Yassin Aweis Jeilani and Minh Tho Nguyen Autocatalysis in Formose Reaction and Formation of RNA Nucleosides The Journal of Physical Chemistry B Article ASAP DOI: 10.1021/acs.jpcb.0c07070
  • Thi Chinh Ngo, Tam V.-T. Mai, Thao Thi Pham, Svetlana Jeremic, Zoran Markovic, Lam K. Huynh, Duy Quang Dao, Natural acridones and coumarins as free radical scavengers: Mechanistic and kinetic studies, Chemical Physics Letters, 2020, 137312, https://doi.org/10.1016/j.cplett.2020.137312.
  • Savoo, N., Laloo, J. Z. A., Rhyman, L., Ramasami, P., Bickelhaupt, F. M., Poater, J., Activation Strain Analyses of Counterion and Solvent Effects on the Ion‐Pair SN2 Reaction of and CH3Cl,. J. Comput. Chem. 2020, 41, 317– 327. DOI: 10.1002/jcc.26104
  • Leila Tabrizi, Thi Le Anh Nguyen, Hoang Dieu Thao Tran, Minh Quan Pham, and Duy Quang Dao, Antioxidant and Anticancer Properties of Functionalized Ferrocene with Hydroxycinnamate Derivatives—An Integrated Experimental and Theoretical Study, Journal of Chemical Information and Modeling Article ASAP, DOI: 10.1021/acs.jcim.0c00730
  • Daniel Dumett Torres, Sudhakar Pamidighantam ,and Prashant K. Jain, Crystal Symmetry, Strain, and Facet-Dependent Nature of Topological Surface States in Mercury Selenide, . Phys. Chem. C 2020, 124, 19, 10344–10352 https://doi.org/10.1021/acs.jpcc.0c01663
  • Robert D. Bach and H. Bernhard Schlegel, Bond Dissociation Energy of Peroxides Revisited, The Journal of Physical Chemistry A 2020 124 (23), 4742-4751, DOI: 10.1021/acs.jpca.0c02859
  • Thi Chinh Ngo, Quang Thang Trinh, Nguyen Thi Thai An, Nguyen Ngoc Tri, Nguyen Tien Trung, Dinh Hieu Truong, Bui The Huy, Minh Tho Nguyen, and Duy Quang Dao, SERS Spectra of the Pesticide Chlorpyrifos Adsorbed on Silver Nanosurface: The Ag20 Cluster Model, The Journal of Physical Chemistry C 2020, 124 (39), 21702-21716, DOI: 10.1021/acs.jpcc.0c06078
  • Shëyhaane A. Emambocus, Lydia Rhyman and Ponnadurai Ramasami, Theoretical Study of the Microhydration the Chemical Warfare Agent Sulfur Mustard, ACS Omega 2020, 5, 4, 1822–1831 Publication Date:January 22, 2020 https://doi.org/10.1021/acsomega.9b03061
  • Duy Quang Dao, Thi Thu Trang Phan, Thi Le Anh Nguyen, Phan Thi Hoai Trinh, Thi Thanh Van Tran, Jong Seok Lee, Hee Jae Shin, and Byeoung-Kyu Choi, Insight into Antioxidant and Photoprotective Properties of Natural Compounds from Marine Fungus, Journal of Chemical Information and Modeling 2020, 60 (3), 1329-1351, DOI: 10.1021/acs.jcim.9b00964
  • Talla, E., Fotsing, M.C.D., Ismaila, M.B. et al. Density functional theory studies of Hypaphorine from Erythrina mildbraedii and Erythrina addisoniae: structural and biological properties. SN Appl. Sci. 2, 428 (2020). https://doi.org/10.1007/s42452-020-2228-z
  • Alex J. Fairhall, Mia M. Orlando, and Jeffrey A. Bartz, 355 nm Photodissociation of N2O3 Revealed by Velocity-Mapped Ion Imaging, The Journal of Physical Chemistry A 2020 124 (3), 472-478DOI: 10.1021/acs.jpca.9b08688
  • Lydia Rhyman, Mar Ríos-Gutiérrez, Luis R. Domingo and Ponnadurai Ramasami, “Unveiling the High Reactivity of Benzyne in the Formal [3+2] Cycloaddition Reactions towards Thioamides through the Molecular Electron Density Theory” (Tetrahedron, 2020, 76, 131458)
  • Yadhav A. Imrit, Hanusha Bhakhoa, Tetiana Sergeieva, Sergi Danés, Nandini Savoo, Mohamed I. Elzagheid, Lydia Rhyman, Diego M. Andrada and Ponnadurai Ramasami, “A Theoretical Study of the Hydrolysis Mechanism of A-234; The Suspected Novichok Agent in the Skripal Attack” (RSC Advances, 2020, 10, 27884-27893)
  • Syed Imran Hassan, Ashanul Haque, Yassin A. Jeilani, Rashid Ilmi, Md. Serajul Haque Faizi, Imran Khan, Md. Mushtaque, Thioxanthone-based organic probe with aggregation enhanced emission and exceptional mineral acids sensing abilities, Journal of Molecular Structure,Volume 1224, 2021, 129004, https://doi.org/10.1016/j.molstruc.2020.129004.
  • Dhanashree Hallooman, Mar Ríos-Gutiérrez, Lydia Rhyman, Ibrahim A. Alswaidan, Luis R. Domingo and Ponnadurai Ramasami, “A Molecular Electron Density Theory Study of the [3 + 2] Cycloaddition Reaction of 1,4-Diphosphorinium-3-olates with Methyl Acrylate and Methyl Methacrylate” (Theoretical Chemistry Account, 2020, 139, 124
  • R. Kavipriya, Helen P. Kavitha, Jasmine P. Vennila, Lydia Rhyman and Ponnadurai Ramasami, “Spectroscopic and DFT Studies of 2,4-Dichloro-N-phenethylbenzenesulfonamide” (Physical Sciences Reviews, 2020, 5, In Press)
  • Emmanuel Talla, Marthe C. D. Fotsing, Musa B. Ismaila, Charlotte M. Tata, Monisola I. Ikhile, L. Rhyman, Charmaine Arderne, Nicolette Niemann, Ponnadurai Ramasami and Derek T. Ndinteh, “Density Functional Theory Studies of Hypaphorine from Erythrina mildbraedii and Erythrina addisoniae: Structural and Biological Properties” (SN Applied Sciences, 2020, 2, Article number: 428)
  • Shëyhaane A. Emambocus, Lydia Rhyman and Ponnadurai Ramasami, “Theoretical Study of the Microhydration the Chemical Warfare Agent Sulfur Mustard” (ACS Omega, 2020, 5, 1822-1831)
  • Nandini Savoo, Jalal Z. A. Laloo, Lydia Rhyman, Ponnadurai Ramasami, F. Matthias Bickelhaupt and Jordi Poater, “Activation Strain Analyses of Counterion and Solvent Effects on the Ion‐Pair SN2 Reaction of NH2− and CH3Cl” (Journal of Computational Chemistry, 2020, 41, 317-327)
  • Guillaume Ernouf, Egor Chirkin, Lydia Rhyman, Ponnadurai Ramasami and Jean-Christophe Cintrat, “Photochemical Strain‐Release Driven Cyclobutylation of C(sp3)‐centered Radicals” (Angewandte Chemie International Edition, 2020, 132, 2640-2644) (A previous version of this manuscript has been deposited on a preprint server: https://doi.org/10.26434/chemrxiv.8323406.v1)

Book Chapters:

Yi Zhang Yeon-Gil Jung Jing Zhang, Multiscale Modeling of Additively Manufactured Metals, 1st Edition, Application to Laser Powder Bed Fusion Process, Paperback ISBN: 9780128196007 eBook ISBN: 9780128225592, Elsevier, Published Date: 26th June 2020

Pablo Corregidor, and Emilce Ottavianelli, A DFT STUDY OF THE ACETYL TRANSFER REACTION CATALYZED BY H-ZSM-5 ZEOLITE USING A 3T-CLUSTER APPROACH, in An introduction to alluminosilicates, Editor: Nero Regina Blevins, 2020, Nova Science Publishers, Inc, ISBN 978-1-53617-250-8.

Theses:

  • (student thesis) Harshal Dhamade, M.S. Thesis (on-going), Finite element modeling of creep behaviors of 3D printed nickel based superalloys, Purdue University School of Engineering, IUPUI, Indianapolis.
  • Computational methods to study electrophilic substitution of heterocyclic systems, C. Mungur, Dissertation, 2020, University of Mauritius.
  • Computational study of the [3+2] cycloaddition reaction of azomethine ylide and enol ether, W. Aubdoollah, Dissertation, 2020, University of Mauritius.
  • Computational methods to calculate partition coefficient of pesticides, A. Pudaruth, Dissertation, 2020, University of Mauritius.
  • Computational study of silver complexes, M. C. Agathe, Dissertation, 2020, University of Mauritius.
  • Computational study of nanmaterials, G. Chellan, Dissertation, 2020, University of Mauritius.
  • Computational study of cycloaddition reactions, Y. Munisami, Dissertation, 2020, University of Mauritius.
  • Computational study of novel drugs, F. Ramjaun, Dissertation, 2020, University of Mauritius.
  • Computational study of reaction mechanisms, D. Hallooman, Thesis, 2020, University of Mauritius.

Presentations:

How to identify the singly occupied molecular orbital (SOMO)? L. Rhyman, Dissemination Seminar, 2019, University of Mauritius.

Effect of S, Se and Te additives on dehydrogenation of liquid organic hydrogen carrier (LOHC) system, octahydroindole on Pt(111) surface, C. N. M. Ouma, Dissemination Seminar, 2019, University of Mauritius.

Elucidating the mechanism for the release of nitrogen molecule from calcium azide cyclen complex, H. Bhakhoa, Dissemination Seminar, 2019, University of Mauritius.

Well-established nitrogen heterocycles to novel phosphorus heterocycles, D. Hallooman, Dissemination Seminar, 2019, University of Mauritius.

SN2@P reactions: Inversion versus retention pathways, N. Savoo, Dissemination Seminar, 2019, University of Mauritius.

Computational methods to study electrophilic substitution of heterocyclic systems, C. Mungur, Dissemination Seminar, 2019, University of Mauritius.

Computational study of the [3+2] cycloaddition reaction of azomethine ylide and enol ether, W. Aubdoollah, Dissemination Seminar, 2019, University of Mauritius.

Computational methods to calculate partition coefficient of pesticides, A. Pudaruth, Dissemination Seminar, 2019, University of Mauritius.

Computational study of silver complexes, M. C. Agathe, Dissemination Seminar, 2019, University of Mauritius.

Computational Chemistry Methods to Complement Experimental Research, L. Rhyman and P. Ramasami, Botswana International Chemistry Conference, 25th – 27th September 2019, Gaborone, Botswana

The Role of Computational Chemistry in the Sustainable Development Goals, L. Rhyman, 25th – 27th August 2020

Seminar in the Service de Chimie Bio-organique et Marquage (SCBM), CEA, Université Paris-Saclay, Paris, France, 31st January 2020. Oral presentation entitled: Our Journey in using Computational Method to Understand Cycloaddition Reactions’’

Corregidor, Pablo F.; Ottavianelli, Emilce E, MODELO DE CLÚSTER-10T PARA EL ESTUDIO TEÓRICO DE REACCIONES DE ACILACIÓN CON ÁCIDO ACÉTICO CATALIZADAS POR ZEOLITA H-ZSM-5 , XXI CAFQI, Argentine Congress of Physicochemistry and Inorganic Chemistry, National University of Tucumán and INQUINOA, April 14 to 17, 2019, San Miguel de Tucumán, Tucumán, Argentina

Pablo F. Corregidor1, Emilce E. Ottavianelli,, Carolina B. Macías, Carlos Ayón, Maximiliano Tarifa, Ebelia N. Tolaba1, y Roxana del C. Cabana , INFLUENCIA DE FENÓMENOS ELECTRÓNICOS EN LA CATÁLISIS HETEROGENEA.

Corregidor, Pablo1 y Ottavianelli, Emilce, Aplicación de descriptores locales de reactividad al estudio de la transferencia de grupos acilos catalizada por H-ZSM-5,

Inemesit Udofia, Taofeek B. Ogunbayo, In Silico Studies of Selected Multi-Drug Targeting Against 3CLpro and nsp12 RNA Dependent RNA-Polymerase Proteins of SARS-CoV-2 and SARS-CoV", SN Applied Science (SNAS), submitted, with EMID: 207cda1b392fe4e0.

2019

  • Lawrence Nnamdi Obasi, Julius Chigozie Ezeorah, Valentine Ossai, Ayogu Jude, Uchechukwu Susan Oruma, Akachukwu Ibezim, Michael Lutter, Lydia Rhyman, Klaus Jurkschat, Necmi Dege, Ponnadurai Ramasami, Structural, computational and in silico studies of Schiff bases derived from 2,3-dihydroxybenzaldehyde and molecular structure of their zwitterionic forms, Journal of Molecular Structure, Volume 1188, 2019, Pages 69-75, ISSN 0022-2860, https://doi.org/10.1016/j.molstruc.2019.03.081.
  • Robert D. Bach, Structure and Mechanism for Alkane Oxidation and Alkene Epoxidation with Hydroperoxides, α-Hydroxy Hydroperoxides, and Peroxyacids: A Theoretical Study, The Journal of Physical Chemistry A 2019 123 (44), 9520-9530 DOI: 10.1021/acs.jpca.9b06803
  • Zehra Edis, Samir Haj Bloukh, Hamed Abu Sara, Hanusha Bhakhoa, Lydia Rhyman and Ponnadurai Ramasami, ““Smart” Triiodide Compounds: Does Halogen Bonding Influence Antimicrobial Activities?” (Pathogens, 2019, 8, 182)
  • Chitra Sarkar, Saikiran Pendem, Abhijit Shrotri, Duy Quang Dao, Phuong Pham Thi Mai, Tue Nguyen Ngoc, Dhanunjaya Rao Chandaka, Tumula Venkateshwar Rao, Quang Thang Trinh, Matthew P. Sherburne, and John Mondal. “Interface Engineering of Graphene-Supported Cu Nanoparticles Encapsulated by Mesoporous Silica for Size-Dependent Catalytic Oxidative Coupling of Aromatic Amines”, ACS Applied Material and Interfaces 2019, 11, 11722−11735, DOI: 10.1021/acsami.8b18675
  • Veikko Uahengo, Ping Cai, Johannes Naimhwaka, Ateeq Rahman, Likius S. Daniel, Hanusha Bhakhoa, Lydia Rhyman, Ponnadurai Ramasami, Photophysical, electrochemical, and DFT studies of the novel azacrown-bridged dinuclear ruthenium dye sensitizers for solar cells, Polyhedron, Volume 173, 2019, 114106, ISSN 0277-5387, https://doi.org/10.1016/j.poly.2019.114106.
  • J. Heo, D. Dumett Torres, P. Banerjee, and P. K. Jain. In-Situ Electron Microscopy Mapping of an Order-Disorder Transition in a Superionic Conductor. Nat. Comm. 2019, 10, 1505.
  • Grace Busayo Peleyeju, Talla Emmanuel, Charlotte Mungho Tata, Marthe Carine Djuidje Fotsing, Nicolette Niemann, Lydia Rhyman, Charmaine Arderne, Derek Tantoh Ndinteh, Ponnadurai Ramasami, Crystal structure and antibacterial activity of scandenone (warangalone) from Erythrina plants, Journal of Molecular Structure, Volume 1191, 2019, Pages 43-51, ISSN 0022-2860, https://doi.org/10.1016/j.molstruc.2019.04.070.
  • J. Heo, D. Dumett Torres, and P. K. Jain. Unconventional Long-Range Cation Ordering in Copper Selenide Nanocrystals. Chem. Mater. 2019, 31, 68 - 72.
  • Irvin Noel Booysen, Vuyelwa Ngwenya, Allen Mambanda, Mthokozisi Simelane, Lydia Rhyman, Ponnadurai Ramasami, Synthesis, characterization, biological and DFT studies of new 4-substituted phthalonitriles, Journal of Molecular Structure, Volume 1191, 2019, Pages 244-252, ISSN 0022-2860, https://doi.org/10.1016/j.molstruc.2019.04.104
  • Laloo, Jalal Z. A., Savoo, N., Laloo, N., Rhyman, L., Ramasami, P. ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction‐activation strain model J. Comput. Chem. 2019, 40, 619– 624. DOI: 10.1002/jcc.25546
  • Poster: D. Dumett Torres, J. Heo, P. Banerjee, S. Pamidighantam, and P. K. Jain (2019, January). Electronic Structure Investigations of Nanocrystal Phases and Transformations. Nanomaterials for Energy Storage and Conversion Winter School. Tel Aviv University, Israel.
  • Veikko Uahengo, Johannes Naimhwaka, Likius S. Daniel, Ateeq Rahman, Mohamed I. Elzagheid, Lydia Rhyman, Ponnadurai Ramasami and Ping Cai, “A Colorimetric Probe for the Real-Time Naked Eye Detection of Cyanide and Hydroxide Ions in Tap Water: Experimental and Theoretical Studies” (Analyst, 2019, 144, 6422)
  • Lawrence Nnamdi Obasi, Julius Chigozie Ezeorah, Valentine Ossai, Ayogu Jude, Uchechukwu Susan Oruma, Akachukwu Ibezim, Michael Lutter, Lydia Rhyman, Klaus Jurkschat, Necmi Dege, Ponnadurai Ramasami, Structural, computational and in silico studies of Schiff bases derived from 2,3-dihydroxybenzaldehyde and molecular structure of their zwitterionic forms, Journal of Molecular Structure, Volume 1188, 2019, Pages 69-75, ISSN 0022-2860, https://doi.org/10.1016/j.molstruc.2019.03.081.
  • Sekar, N., Katariya, S., Rhyman, L. et al. Molecular and NLO Properties of Red Fluorescent Coumarins – DFT Computations Using Long-Range Separated and Conventional Functionals J Fluoresc (2019) 29: 241. https://doi.org/10.1007/s10895-018-2333-1
  • Hanusha Bhakhoa, Lydia Rhyman and Ponnadurai Ramasami Theoretical study of the molecular aspect of the suspected novichok agent A234 of the Skripal poisoning Royal Society Open Science, http://doi.org/10.1098/rsos.181831
  • Thi Chinh Ngo, Thi Hau Nguyen, and Duy Quang Dao Radical Scavenging Activity of Natural-Based Cassaine Diterpenoid Amides and Amines Journal of Chemical Information and Modeling Article ASAP DOI: 10.1021/acs.jcim.8b00847
  • Leila Tabrizi‡ , Duy Quang Dao‡ and Thuy An Vu Experimental and theoretical evaluation on the antioxidant activity of a copper(II) complex based on lidocaine and ibuprofen amide-phenanthroline agents DOI: 10.1039/C8RA09763A (Paper) RSC Adv., 2019, 9, 3320-3335
  • Minu G. Bhowon, Sabina Jhaumeer Laulloo, Eric C. Hosten, Muzammil M. Khodabaccus, Lydia Rhyman, Ponnadurai Ramasami Synthesis, spectroscopic, biological and DFT studies of new t-butyl substituted salicylaldimines having disulfide moiety Journal of Molecular Structure, Volume 1175, 2019, Pages 13-23, https://doi.org/10.1016/j.molstruc.2018.07.086.
  • Susmita Mandal, Mousumi Das, Piu Das, Amalesh Samanta, Ray J. Butcher, Manan Saha, Ibrahim A. Alswaidan, Lydia Rhyman, Ponnadurai Ramasami, Nitis Chandra Saha Synthesis, characterization, DFT and antimicrobial studies of transition metal ion complexes of a new schiff base ligand, 5-methylpyrazole-3yl-N-(2́-hydroxyphenylamine)methyleneimine, (MPzOAP) Journal of Molecular Structure, Volume 1178, 2019, Pages 100-111, ISSN 0022-2860, https://doi.org/10.1016/j.molstruc.2018.09.095.

2018

  • Sekar, N., Katariya, S., Rhyman, L. et al. Molecular and NLO Properties of Red Fluorescent Coumarins – DFT Computations Using Long-Range Separated and Conventional Functionals J Fluoresc (2018). https://doi.org/10.1007/s10895-018-2333-1
  • J. Heo, D. Dumett Torres, and P. K. Jain. Unconventional Long-Range Order in Copper Selenide Nanocrystals. Submitted to Chem. Mater., 2018.
  • J. Heo, D. Dumett Torres, P. Banerjee, and P. K. Jain. In-Situ TEM Observation of an Order-Disorder Transition in Superionic Conductor Cu2Se. Submitted to Nat. Mater., 2018.
  • Daniel Dumett Torres and Prashant K. Jain Strain Stabilization of Superionicity in Copper and Lithium Selenides The Journal of Physical Chemistry Letters 2018 9 (6), 1200-1205,DOI: 10.1021/acs.jpclett.8b00236
  • Amol G. Jadhav, Lydia Rhyman, Ibrahim A. Alswaidan, Ponnadurai Ramasami, Nagaiyan Sekar Spectroscopic and DFT approach for structure property relationship of red emitting rhodamine analogues: A study of linear and nonlinear optical properties Computational and Theoretical Chemistry, Volume 1131, 1 May 2018, Pages 1-12, ISSN 2210-271X, https://doi.org/10.1016/j.comptc.2018.03.029.
  • Leila Tabrizi, Duy Quang Dao, Thuy An Vu, Experimental and Theoretical Evaluation on Antioxidant Activity of Copper (II) Complex Based on Lidocaine and Ibuprofen Amide-Phenanthroline Agents, Inorganic Chemistry (2018), (Under revision with manuscript ID ic-2018-02153m).
  • Jalal Z. A. Laloo Nandini Savoo Nassirah Laloo Lydia Rhyman Ponnadurai Ramasam, ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction‐activation strain model Journal of Computational Chemistry 2018, Pages 1-6, https://doi.org/10.1002/jcc.25546
  • Andrew Cavanagh' Joel Clancey' Sandeep Sharma' Steven George, Dimer Products from Ligand-Exchange Reactions During Thermal Atomic Layer Etching, 18th International Conference on Atomic Layer Deposition, Incheon, South Korea, July 2018.
  • Susmita Mandal, Mousumi Das, Piu Das, Amalesh Samanta, Ray J. Butcher, Manan Saha, Ibrahim A. Alswaidan, Lydia Rhyman, Ponnadurai Ramasami, Nitis Chandra Saha, Synthesis, characterization, DFT and antimicrobial studies of transition metal ion complexes of a new schiff base ligand, 5-methylpyrazole-3yl-N-(2́-hydroxyphenylamine)methyleneimine, (MPzOAP), Journal of Molecular Structure, 2018, , ISSN 0022-2860, https://doi.org/10.1016/j.molstruc.2018.09.095.
  • Thi Chinh Ngo, Nguyen Thi Hau, Duy Quang Dao, Radical Scavenging Activity of Natural-based Cassaine Diterpenoid Amides and Amines, Journal of Chemical Information and Modeling (2018), (Under review with manuscript ID ci-2018-00644c)
  • Dhanashree Hallooman, Mar Ríos-Gutiérrez, Lydia Rhyman, Ibrahim A. Alswaidand, Luis R. Domingo and Ponnadurai Ramasami DFT exploration of [3 + 2] cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl methacrylate RSC Adv., 2018, 8, 27406-27416, DOI: 10.1039/C8RA04703K
  • Minu G. Bhowon, Sabina Jhaumeer Laulloo, Eric C. Hosten, Muzammil M. Khodabaccus, Lydia Rhyman, Ponnadurai Ramasami Synthesis, spectroscopic, biological and DFT studies of new t-butyl substituted salicylaldimines having disulfide moiety Journal of Molecular Structure, Volume 1175, 2019, Pages 13-23, ISSN 0022-2860, https://doi.org/10.1016/j.molstruc.2018.07.086.
  • Siddheshwar D. Jadhav, Ibrahim A. Alswaidan, Lydia Rhyman, Ponnadurai Ramasami, Nagaiyan Sekar Effect of methoxy group on NLOphoric properties of fluorescent 7-arylstyryl-2-methoxyphenylimidazo[1,2-a]pyridine - Solvatochromic and computational method Journal of Molecular Structure, Volume 1173, 2018, Pages 349-365, ISSN 0022-2860, https://doi.org/10.1016/j.molstruc.2018.07.010.
  • Rhyman, Lydia, Mahir Tursun, Hassan H. Abdallah, et al. "Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus" Physical Sciences Reviews, 3.9 (2018): -. Retrieved 10 Sep. 2018, from doi:10.1515/psr-2017-0198
  • Gawale, Yogesh; Rhyman, Lydia; Elzagheid, Mohamed I.; Ramasami, Ponnadurai; Sekar, Nagaiyan Excited State and Non-linear Optical Properties of NIR Absorbing β-Thiophene-Fused BF2-Azadipyrromethene Dyes—Computational Investigation Journal of Fluorescence 2018, 28, 243-250. https://doi.org/10.1007/s10895-017-2186-z
  • Jalal Z. A. Laloo Lydia Rhyman Olatz Larrañaga Ponnadurai Ramasami Matthias Bickelhaupt Abel de Cozar Ruano Ion‐Pair SN2 Reaction of OH− and CH3Cl: Activation Strain analyses of Counterion and Solvent Effects Chem. Asian J. 10.1002/asia.201800082 https://doi.org/10.1002/asia.201800082
  • Eseoghene H. Umukoroa, Moses G. Peleyejua, Azeez O. Idrisa, Jane C. Ngilaab, Nonhlangabezo Mabubaab, Lydia Rhymanac, Ponnadurai Ramasami*ac and Omotayo A. Arotiba Photoelectrocatalytic application of palladium decorated zinc oxide-expanded graphite electrode for the removal of 4-nitrophenol: experimental and computational studies RSC Adv., 2018, 8, 10255–10266, DOI: 10.1039/c8ra00180d
  • Ezeorah, Julius Chigozie; Ossai Valentine; Obasi Lawrence Nnamdi; Elzagheid, Mohamed I.; Rhyman, Lydia; Lutter, Michael; Jurkschat, Klaus; Dege, Necmi; Ramasami, Ponnadurai Synthesis, characterization and computational studies of 3-{(E)-[(2-hydroxyphenyl)imino]methyl}benzene-1,2-diol and molecular structure of its zwitterionic form Journal of Molecular Structure 1152, 21 - 28 2018, https://doi.org/10.1016/j.molstruc.2017.09.083
  • Yassin A. Jeilani, Brooke Ross, Nasrin Aweis, Chelesa Fearce, Huynh Minh Hung, and Minh Tho Nguyen Reaction Routes for Experimentally Observed Intermediates in the Prebiotic Formation of Nucleobases under High-Temperature Conditions The Journal of Physical Chemistry A 2018 122 (11), 2992-3003 DOI: 10.1021/acs.jpca.7b11466
  • Uchechukwu Susan Oruma Pius Oziri Ukoha Lydia Rhyman Mohamed I. Elzagheid Lawrence Nnamdi Obasi Ponnadurai Ramasami Klaus Jurkschat Synthesis, Characterization, Antimicrobial Screening, and Computational Studies of a Tripodal Schiff Base Containing Pyrimidine Unit Journal of Heterocyclic Chemistry DOI 10.1002/jhet, https://doi.org/10.1002/jhet.3142
  • Barushka Jadoo and Irvin Noel Booysen and Matthew Piers Akerman and Lydia Rhyman and Ponnadurai Ramasami Novel coumarin rhenium(I) and -(V) complexes: Formation, \{DFT\} and \{DNA\} binding studies Polyhedron, 144, 108-118, 2018. https://doi.org/10.1016/j.poly.2018.01.017

2017

  • Gawale, Yogesh and Rhyman, Lydia and Elzagheid, Mohamed I. and Ramasami, Ponnadurai and Sekar, Nagaiyan Excited State and Non-linear Optical Properties of NIR Absorbing $\beta$-Thiophene-Fused BF2-Azadipyrromethene Dyes---Computational Investigation, J Fluoresc (2017). https://doi.org/10.1007/s10895-017-2186-z
  • Hanusha Bhakhoa, Lydia Rhyman, Edmond P. Lee, Daniel K. W. Mok, Ponnadurai Ramasami, John M. Dyke. A study of the Group 1 metal tetra-aza macrocyclic complexes [M(Me4cyclen)(L)]+ using electronic structure calculations. Dalton Trans.. -. http://dx.doi.org/10.1039/C7DT03002A. 2017
  • Adeloye, Adewale O. and Mphahlele, Malose J. and Adekunle, Abolanle S. and Rhyman, Lydia and Ramasami, Ponnadurai Spectroscopic, Electrochemical and DFT Studies of Phosphorescent Homoleptic Cyclometalated Iridium(III) Complexes Based on Substituted 4-Fluorophenylvinyl- and 4-Methoxyphenylvinylquinolines Materials 2017, 10(10), 1061; doi:10.3390/ma10101061
  • Julius Chigozie Ezeorah, Valentine Ossai, Lawrence Nnamdi Obasi, Mohamed I. Elzagheid, Lydia Rhyman, Michael Lutter, Klaus Jurkschat, Necmi Dege, Ponnadurai Ramasami, d Synthesis, characterization and computational studies of 3-{(E)-[(2-hydroxyphenyl)imino]methyl}benzene-1,2-diol and molecular structure of its zwitterionic form Journal of Molecular Structure Available online 22 September 2017, https://doi.org/10.1016/j.molstruc.2017.09.083
  • Santosh B. Katariya,Dinesh Patil, Lydia Rhyman, Ibrahim A.Alswaidan, Ponnadurai Ramasami, Nagaiyan Sekara, Triphenylamine-based fluorescent NLO phores with ICT characteristics: Solvatochromic and theoretical study, Journal of Molecular Structure Available online 28 August 2017, https://doi.org/10.1016/j.molstruc.2017.08.084
  • Kesete Ghebreyessus and Stefan M. Cooper, Jr. Photoswitchable Arylazopyrazole-Based Ruthenium(II) Arene Complexes Organometallics 2017 36 (17), 3360-3370 DOI: 10.1021/acs.organomet.7b00493
  • Daniel Dumett Torres, Progna Banerjee, Sudhakar Pamidighantam, and Prashant K. Jain, A Non-Natural Wurtzite Polymorph of HgSe: A Potential 3D Topological Insulator Chemistry of Materials 2017 29 (15), 6356-6366 DOI: 10.1021/acs.chemmater.7b01674
  • N.L. Obasi, G.U. Kaior, A. Ibezimb, Alfred E. Ochonogor, Lydia Rhymand, Veikko Uahengo, Michael Lutter, Klaus Jurkschat, Ponnadurai Ramasami Synthesis, characterization, antimicrobial screening and in silico studies of Schiff bases derived from trans-para-methoxycinnamaldehyde Journal of Molecular Structure 1149, 5, 2017, 8–16,https://doi.org/10.1016/j.molstruc.2017.07.097
  • Ramjauny, S. U. A. Alswaidan, I. A. Jaufeerally-Safee, N. B. Rhyman, L. Ramasami, P. Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study" Journal of Molecular Modeling, 23 (8), 232, 2017, doi="10.1007/s00894-017-3410-0"
  • Najaah Toorabally, Lydia Rhyman, Ibrahim A. Alswaidan, Cemal Parlak, Mohamed I. Elzagheid, Veikko Uahengo, Radhakrishna Somanah, Ponnadurai Ramasami, Structural and spectroscopic parameters of CnF2+ (n = 1-5): Insights using MP2/CBS method, Journal of Fluorine Chemistry, Available online 16 June 2017, ISSN 0022-1139, https://doi.org/10.1016/j.jfluchem.2017.06.008.
  • N Benyza, A Messai, A Hamdaoui, T Lanez, K Sayin Synthesis, quantum chemical computations and x-ray crystallographic studies of a new complex based of manganese (+II) Journal of Fundamental and Applied Sciences 9.2 (2017): 770-789
  • Dhanashree Hallooman, Hanusha Bhakhoa, Mar Ríos-Gutiérrez, Lydia Rhyman, Alexander A. Oliferenko, Alan R. Katritzky, Ibrahim A. Alswaidan, Mohamed I. Elzagheid, Luis R. Domingo, Ponnadurai Ramasami, Copper(I)-catalysed regioselective synthesis of pyrazolo[5,1-c]-1,2,4-triazoles: A DFT mechanistic study, Tetrahedron, Available online 21 June 2017, ISSN 0040-4020, https://doi.org/10.1016/j.tet.2017.06.040.
  • Nguyen, Huyen Thi, Tran Dieu Hang, and Minh Tho Nguyen. Theoretical Study of Silicon Monoxide Reactions with Ammonia and Methane. The Journal of Physical Chemistry A 121.5 (2017): 1032-1040.
  • Katariya, S., Rhyman, L., Alswaidan, I.A. et al. Triphenylamine-Based Fluorescent Styryl Dyes: DFT, TD-DFT and Non-Linear Optical Property Study J Fluoresc (2017). doi:10.1007/s10895-017-2034-1
  • Hung Tan Pham, Nguyen Minh Tam, Yassin A. Jeilani, Minh Tho Nguyen, Structural evolution and bonding of phosphorus-doped silicon clusters SinPm-/0/+ with n = 1-10, m = 1,2, Computational and Theoretical Chemistry, Available online 3 February 2017, ISSN 2210-271X, http://dx.doi.org/10.1016/j.comptc.2017.01.032.
  • Katariya, S., Rhyman, L., Alswaidan, I.A. Ponnadurai RamasamiEmail authorNagaiyan Sekar, Triphenylamine-Based Fluorescent Styryl Dyes: DFT, TD-DFT and Non-Linear Optical Property Study J Fluoresc (2017) 27: 993. doi:10.1007/s10895-017-2034-1
  • Mphahlele, Malose Jack and Maluleka, Marole Maria and Rhyman, Lydia and Ramasami, Ponnadurai and Mampa, Richard Mokome, Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides, Molecules, 22, 2017, 1, 83.

2016

  • John J. Biswakarma, Vlad Ciocoi, and Robert Q. Topper , Energetics, Thermodynamics and Hydrogen Bonding Diversity in Ammonium Halide Clusters J. Phys. Chem. A, Just Accepted Manuscript • DOI: 10.1021/acs.jpca.6b06788 Publication Date (Web): 22 Sep 2016
  • L.N. Obasi, G.U. Kaior, L. Rhyman, Ibrahim A. Alswaidan, Hoong-Kun Fun, P. Ramasami, Synthesis, characterization, antimicrobial screening and computational studies of 4-[3-(4-methoxy-phenyl)-allylideneamino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one Journal of Molecular Structure Volume 1120, 15 September 2016, Pages 180–186
  • Manoj M. Jadhav, Lydia Rhyman, Ponnadurai Ramasami , Nagaiyan Sekar, Unfolding ESIPT in Bis-2,5-(2-benzoxazolyl) Hydroquinone and 2,5-Bis(benzo[d]oxazol-2-yl)-4-methoxyphenol: a Comprehensive Computational Approach, Journal of Fluorescence July 2016, Volume 26, Issue 4, pp 1295-1307
  • Dhanashree Hallooman, Mar Ríos-Gutiérrez, Lydia Rhyman, Ibrahim A. Alswaidan, Hoong-Kun Fun, Luis R. Domingo, Ponnadurai Ramasamip, [3+2] Cycloaddition reaction of 1H-phosphorinium-3-olate and 1-methylphosphorinium-3-olate with methyl acrylate: A DFT study Computational and Theoretical Chemistry Volume 1087, 1 July 2016, Pages 36–47
  • Jeilani, Yassin Aweis and Williams, Phoenix N. and Walton, Sofia and Nguyen, Minh Tho, Unified reaction pathways for the prebiotic formation of RNA and DNA nucleobases, Phys. Chem. Chem. Phys., 2016, Advance Article; DOI: 10.1039/C6CP02686A
  • Reza Takjoo , Ponnadurai Ramasami , Joel T. Mague , Zohreh Hasani , Lydia Rhyman, Dioxidomolybdenum(VI) complexes of allyl N’-2-hydroxy-3-methoxybenzylidenecarbamohydrazonothioate: Synthesis, spectral and theoretical investigations Journal of Coordination Chemistry, 2016, 0,ja, 1-20, doi:10.1080/00958972.2016.1143934
  • Hanusha Bhakhoa, Dr. Lydia Rhyman, Dr. Edmond P. F. Lee, Prof. Ponnadurai Ramasami, Prof. John M. Dyke, Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis Chem. Eur. J.. doi:10.1002/chem.201504607
  • Laloo, J. Z. A., Rhyman, L., Ramasami, P., Bickelhaupt, F. M. and de Cózar, A. (2016), Ion-Pair SN2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects. Chem. Eur. J.. doi:10.1002/chem.201504456
  • Kaman Singh, Bhuwan Chandra, Lydia Rhyman, Ponnadurai Ramasami, Effective adsorption of pyridine (Py)—onto mesoporous silica derived from de-oiled mustard cake (DOMC): Experimental and theoretical study Journal of Environmental Chemical Engineering Volume 4, Issue 1, March 2016, Pages 1383–1392
  • Bach, R. D. The DMDO Hydroxylation of Hydrocarbons via the Oxygen Rebound Mechanism J. Phys. Chem. A 2016, 120 (5), pp 840–850, DOI: 10.1021/acs.jpca.5b12086
  • Jeilani, Y.A., Li, H., Harruna, I.I., Alhooshani, K.R., Al-Saadi, A.A. Collision induced dissociations of non-derivatized and trimethylsilyl-derivatized estradiols: Similarities in fragmentation patterns (2016) Journal of Mass Spectrometry, 50 (2), pp. 308-315.
  • Kodi Ramanah, D., Surajbali, P., Rhyman, L., Alswaidan, I.A., Fun, H.-K., Somanah, R., Ramasami, P. Ab initio studies on cyanoacetylenes of astrochemical interest: [Y(CC)CN, y C2H5, C3H7, C4H9, F, Cl, Br and CN] (2016) New Astronomy, 42, pp. 42-48.
  • Sachin N. Margar, Lydia Rhyman, Ponnadurai Ramasami, Nagaiyan Sekar, Fluorescent difluoroboron-curcumin analogs: An investigation of the electronic structures and photophysical properties Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 152 (2016) 241–251

2015

  • Gör, K., Tursun, M., Keşan, G. Güneş Süheyla Kürkçüoğlu, Lydia Rhyman, Cemal Parlak, Ponnadurai Ramasami, Okan Zafer Yeşilel, Orhan Büyükgüngör Novel Cyanide-Bridged Heterometallic Two-Dimensional Complex of 3-Methylpyridazine: Synthesis, Crystallographical, Vibrational, Thermal and DFT Studies, J Inorg Organomet Polym (2015) 25: 1205. doi:10.1007/s10904-015-0229-y
  • N. Seeburrun, I. A. Alswaidan, H.-K. Fun, E. F. Archibong and P. Ramasami Probing the structural and electronic properties of doped gallium oxide and sulfide, M(GaX2)2 where M = alkali or coinage metal; X = O, S RSC Adv., 2015, 5, 106141
  • Josue A. Lopez-Berganza, Yijue Diao, Sudhakar Pamidighantam, and Rosa M. Espinosa-Marzal Ab Initio Studies of Calcium Carbonate Hydration J. Phys. Chem. A, 2015, DOI: 10.1021/acs.jpca.5b09006
  • Umesh Warde & Lydia Rhyman & Ponnadurai Ramasami & Nagaiyan Sekar DFT Studies of the Photophysical Properties of Fluorescent and Semiconductor Polycyclic Benzimidazole Derivatives J Fluoresc (2015) 25:685–694 DOI 10.1007/s10895-015-1554-9
  • Warren Smith, Sudhakar Pamidighantam, and John-Paul Navarro. 2015. Publishing and consuming GLUE v2.0 resource information in XSEDE. In Proceedings of the 2015 XSEDE Conference: Scientific Advancements Enabled by Enhanced Cyberinfrastructure (XSEDE '15). ACM, New York, NY, USA, , Article 25 ,http://doi.acm.org/10.1145/2792745.2792770
  • Yassin A. Jeilani, Chelesa Fearcea and Minh Tho Nguyenb Acetylene as an essential building block for prebiotic formation of pyrimidine bases on Titan Phys. Chem. Chem. Phys., 2015, Advance Article DOI: 10.1039/C5CP03247D
  • Abhinav B. Tathe, Lydia Rhyman, Ponnadurai Ramasami, and Nagaiyan Sekar, Red Emitting Coumarins: Insights of Photophysical Properties with DFT Methods J Fluoresc (2015) 25:1117–1126 DOI 10.1007/s10895-015-1602-5
  • Coleman, S.P. and Spearot, D.E. (2015) Atomistic simulation and virtual diffraction characterization of homophase and heterophase alumina interfaces, Acta Materialia, 82, 403-412 doi:10.1016/j.actamat.2014.09.019
  • Martin J. D. Champion, John M. Dyke, William Levason, Mark E. Light, David Pugh, Hanusha Bhakhoa, Lydia Rhyman, Ponnadurai Ramasami, and Gillian Reid Sodium Thioether Macrocyclic Chemistry: Remarkable Homoleptic Octathia Coordination to Na+ Inorg. Chem., 2015, 54 (6), pp 2497–2499 DOI: 10.1021/acs.inorgchem.5b00156
  • D. Kodi Ramanaha, P. Surajbali, L. Rhymana, I.A. Alswaidan, H.-K. Fun, R. Somanah, P. Ramasami, Ab initio studies on cyanoacetylenes of astrochemical interest: [Y(C≡C)CN, Y = C2H5, C3H7, C4H9, F, Cl, Br and CN] New Astronomy(2015) http://dx.doi.org/10.1016/j.newast.2015.07.001
  • P. Surajbali, D. Kodi Ramanah, L. Rhyman, I. A. Alswaidan, H.-K. Fun, R. Somanah, and P. Ramasami, Density Functional Theory Study of Cyanoetheneselenol: A Molecule of Astrobiological Interest Orig Life Evol Biosph DOI 10.1007/s11084-015-9436-3
  • Yassin A. Jeilani, Huayang Li , Issifu I. Harruna, Khalid R. S. Alhooshani, Abdulaziz A. Al-Saadi “Collision Induced Dissociations of Non-Derivatized and Trimethylsilyl-Derivatized Estradiols: Similarities in Fragmentation Patterns,” Journal of Mass Spectrometry, Accepted, Online publication expected in February 2015.
  • Malose Jack Mphahlele Hugues Kamdem Paumo, Lydia Rhyman and Ponnadurai Ramasami Synthesis and Photophysical Properties of Polycarbo-Substituted Quinazolines Derived from the 2-Aryl-4-chloro-6-iodoquinazolines Molecules 2015, 20, 14656-14683; doi:10.3390/molecules200814656
  • Yassin A. Jeilani, Kameron Duncan, Domnique Newallo, Albert Thompson, and Nripendra Bose “Tandem Mass Spectrometry and Density Functional Theory of RDX Fragmentation Pathways: Role of Ion Molecule Complexes in Loss of NO3 and Lack of Molecular Ion Peak” Rapid Communications in Mass Spectrometry, Accepted January 2015.
  • Schoultz, X., Gerber, T.I.A., Hosten, E., Betz, R., Rhyman, L., Ramasami, P. The reaction of [ReIIICl3(t-BuNC)(PPh3)2] with aniline derivatives: Isolation of imido-Re(V) complexes and a Re(III) complex containing iminobenzoquinonate as ligand Polyhedron volume 96, issue , year 2015, pp. 6 - 15
  • Direm, A., Tursun, M., Parlak, C., Benali-Cherif, N. Trans-dichlorotetrakis(1H-pyrazole-κN2)copper(II): Synthesis, crystal structure, hydrogen bonding graph-sets, vibrational and DFT studies Journal of Molecular Structure Volume 1093, 5 August 2015, Pages 208-218
  • Lydia Rhymana, Ibrahim A. Alswaidanb, Hoong-Kun Funb, c, John A. Jouled, Ponnadurai Ramasami Theoretical insight into the effect of fluorine substituents on the rearrangement step in Fischer indolisations Tetrahedron, online doi:10.1016/j.tet.2015.02.012
  • Somayesadat Badieyan, Robert D. Bach, Pablo Sobrado Mechanism of N-Hydroxylation Catalyzed by Flavin-dependent Monooxygenases J. Org. Chem. (in press)
  • Chandraju Sadolalu Chidan Kumara, Cemal Parlakc, Mahir Tursunc, Hoong-Kun Funa, Lydia Rhymane, Ponnadurai Ramasami, Ibrahim A. Alswaidand, Gürkan Keşanf, Siddegowda Chandrajug, Ching Kheng Quah 3-Iodobenzaldehyde: XRD, FT-IR, Raman and DFT studies Spectr.Chem.Acta.,A, 145, 90-97 (2015)
  • Neelum Seeburrun, Edet F. Archibong, Ponnadurai Ramasami Mono and digallium selenide clusters as potential superhalogens J.mOl.Model.(2015)21:42

2014

  • Ankush B. More, Soumyaditya Mula, Shrikant Thakare, Nagaiyan Sekar, Alok K. Ray, and Subrata Chattopadhyay Masking and Demasking Strategies for the BF2–BODIPYs as a Tool for BODIPY Fluorophores J. Org. Chem., 2014, 79 (22), pp 10981–10987 DOI: 10.1021/jo502028g
  • Christopher Redwood, V. K. Ratheesh Kumar, Stuart Hutchinson, Frank B. Mallory, Clelia W. Mallory, Ronald J. Clark, Olga Dmitrenko andJack Saltiel Photoisomerization of cis-1,2-di(1-Methyl-2-naphthyl)ethene at 77 K in Glassy Media Phot. Chem. Phot. Biol. online (2014) DOI: 10.1111/php.12367
  • Coleman, S.P. and Spearot, D.E. (2014) Atomistic simulation and virtual diffraction characterization of stable and metastable alumina surfaces, Acta Materialia, 78, 354-368. doi:10.1016/j.actamat.2014.06.061
  • Coleman, S.P., Pamidighantam, S. Van Moer, M., Wang, Y., Koesterke, L. Spearot D.E (2014) Performance improvement and workflow development of virtual diffraction calculations, XSEDE14, doi:10.1145/2616498.2616552
  • Christopher Redwood, V. K. Ratheesh Kumar, Stuart Hutchinson, Frank B. Mallory, Clelia W. Mallory, Olga Dmitrenko, and Jack Saltiel Four-Component Fluorescence of trans-1,2-Di(1-methyl-2-naphthyl)ethene at 77 K in Glassy Media. Conformational Subtleties Revealed J. Phys. Chem. A, Articles ASAP (As Soon As Publishable) Publication Date (Web): August 18, 2014 (Article); DOI: 10.1021/jp5056478
  • Ken J. McDonald, and Robert W. Quandt Ground state surface formation of Cl2 in the dissociation of CCl4 and CHCl3 and comparisons with Br species Computational and Theoretical Chemistry, 2014, 1037, 28-34
  • Brad Slepetza and Miklos Kertesz Divacancies in diamond: a stepwise formation mechanism; Phys. Chem. Chem. Phys., 2014,16, 1515-1521

2013

  • Robert D. Bach and Andrea Mattevi Mechanistic Aspects Regarding the Elimination of H2O2 from C(4a)-Hydroperoxyflavin. The Role of a Proton Shuttle Required for H2O2 Elimination; ; J. Org. Chem. 2013, 78, 8585−8593
  • Ponnadurai Ramasami and Naziah B. Jaufeerallya. First Principle Attempt towards the Thermodynamic Stability of Telluroformaldehyde and its Heavier Analogs:H(2-n)X(n)A=Te (X=H, F, Cl and Br; A=C, Si and Ge; n=0-2). ; Procedia Computer Science 18 ( 2013 ) 806 – 815
  • Darren H. Brouwer, Sylvian Cadars , Juergen Eckert , Zheng Liu , Osamu Terasaki, and Bradley F. Chmelka, A General Protocol for Determining the Structures of Molecularly Ordered but Noncrystalline Silicate Frameworks; J. Am. Chem. Soc., 2013, 135 (15), pp 5641–5655

2012

  • Jack Saltiel , Stuart R. Hutchinson, Katelyn Chitwood, and Olga Dmitrenko; Photoisomerization of cis-1-(3-Methyl-2-naphthyl)-2-phenylethene in Glassy Methylcyclohexane at 77 K; ; J. Phys. Chem. A, 2012, 116 (22), pp 5293–5298
  • Robert D. Bach; The Role of Acid Catalysis in the Baeyer–Villiger Reaction. A Theoretical Study; ; J. Org. Chem., 2012, 77 (16), pp 6801–6815

2011

  • Kathryn A. Perrine , Juan Carlos F. Rodriguez-Reyes , and Andrew V. Teplyakov, Simulating the Reactivity of a Disordered Surface of the TiCN Thin Film ;; J. Phys. Chem. C, 2011, 115 (31), pp 15432–15439
  • Sivakumar Paramasivam, Anand Balakrishnan, Olga Dmitrenko, Amy Godert, Tadhg P. Begley Frank Jordan, and Tatyana Polenova; Solid-State NMR and Density Functional Theory Studies of Ionization States of Thiamin; ; J Phys Chem B. 2011 February 3; 115(4): 730–736
  • Robert D. Bach; Role of the Somersault Rearrangement in the Oxidation Step for Flavin Monooxygenases (FMO). A Comparison between FMO and Conventional Xenobiotic Oxidation with Hydroperoxides ;J. Phys. Chem. A, 2011, 115 (40), pp 11087–11100

2010

  • Robert D. Bach; The Rate-Limiting Step in P450 Hydroxylation of Hydrocarbons A Direct Comparison of the “Somersault” versus the “Consensus” Mechanism Involving Compound; J. Phys. Chem. A, 2010, 114 (34), pp 9319–9332
  • Qing Shao, Yi He, Andrew D. White, and Shaoyi Jiang; Difference in Hydration between Carboxybetaine and Sulfobetaine ; ;J. Phys. Chem. B, 2010, 114 (49), pp 16625–1663
  • William H. James , III, Esteban E. Baquero, Soo Hyuk Choi , Samuel H. Gellman and Timothy S. Zwier; Laser Spectroscopy of Conformationally Constrained alpha-beta-Peptides: Ac-ACPC-Phe-NHMe and Ac-Phe-ACPC-NHM; ; J. Phys. Chem. A, 2010, 114 (3), pp 1581–1591
  • Tian Y.-H. and Kertesz M. Is There a Lower Limit to the CC Bonding Distances in Neutral Radical Ï€-Dimers? The Case of Phenalenyl Derivatives J. Am. Chem. Soc., 2010, 132, 10648-10649
  • Jack Saltiel, Rodney Klima, L. J. van de Burgt, Shujun Wang, and Olga Dmitrenko, Temperature Dependence of the 1,6-Diphenyl-1,3,5-hexatriene Triplet Lifetime in Solution and Theoretical Evaluation of Triplet Conformer Interconversion; ; J. Phys. Chem. B, 2010, 114 (45), pp 14480–14486
  • Robert D. Bach and Olga Dmitrenko, Transient Inverted Metastable Iron Hydroperoxides in Fenton Chemistry. A Nonenzymatic Model for Cytochrome P450 Hydroxylation; ; J. Org. Chem., 2010, 75 (11), pp 3705–3714
  • Slepetz B.; Laszlo I., Gogotsi Y., Hyde-Volpe D. and Kertesz, M. Characterization of large vacancy clusters in diamond from a generational algorithm using tight binding density functional theory Phys. Chem. Chem. Phys. 2010, 12, 14017-14022
  • Tian Y.-H., Huang J.S. and Kertesz M. Fluxional σ-Bonds of 2,5,8-Tri-tert-butyl-1,3-diazaphenalenyl Dimers: Stepwise [3,3], [5,5] and [7,7] Sigmatropic Rearrangements via p-Dimer Intermediates Phys. Chem. Chem. Phys. 2010, 12, 5084-5093
  • C.W. Muller, J.J. Newby, C.P. Liu, C.P. Rodrigo and T.S. Zwier Duschinsky mixing between four non-totally symmetric normal coordinates in the S1-S0 vibronic structure of (E)-phenylvinylacetylene: a quantitative analysis Phys. Chem. Chem. Phys., 2010, DOI: 10.1039/b919912h
  • W.H. James III, E.E. Baquero, S.H. Choi, S.H. Gellman and T.S. Zwier Laser spectroscopy of conformationally constrained alpha/beta-peptides : Ac-ACPC-Phe-NHMe and Ac-Phe-ACPC-NHMe J. Phys. Chem. A., 2010, 114, 1581-1591
  • Chirantha P. Rodrigo, Christian Muller, William H. James III, Nathan R. Pillsbury and Timothy S. Zwier Conformational Isomerization of bis-(4-HYDROXYPHENYL) Methane in a Supersonic Jet Expansion, Part I: Low Barrier Potential Energy Surface in the S0 State OSU International Symposium on Molecular Spectroscopy, 2009

2009

  • J.J. Newby, C.W. Muller, C.P. Liu and T. S. Zwier Jet-cooled vibronic spectroscopy and asymmetric torsional potentials of phenylcyclopentene Phys. Chem. Chem. Phys., 2009, 11, 8330-8341
  • J.J. Newby, C.P. Liu, C.W. Muller and T. S. Zwier Jet-cooled vibronic spectroscopy of potential intermediates along the pathway to PAH: phenylcyclopenta-1,3-diene Phys. Chem. Chem. Phys., 2009, 11, 8316-8329
  • John M. Bailey, Catherine E. Check and Thomas M. Gilbert Computational Studies of Pericyclic Reactions between Aminoalanes and Ethyne, Ethene, and Dienes. A Reactive Aminoalane That Should Prefer [2 + 2] and [4 + 2] Cyclizations to Dimerization Organometallics, 2009, 28 (3), pp 787-794
  • J. Suarez, S.C. Farantos, S. Stamatiadis and L. Lathouwers A Method for Solving the Molecular Schrodinger Equation in Cartesian Coordinates via Angular Momentum Projection Operators Computer Physics Communications Volume 180, Issue 11, November 2009, Pages 2025-2033
  • Nathan R. Pillsbury, Christian W. Muller and Timothy S. Zwier Conformational Isomerization and Collisional Cooling Dynamics of Bis(2-hydroxyphenyl)methane J. Phys. Chem. A, 2009, 113 (17), pp 5013-5021
  • Nathan R. Pillsbury and Timothy S. Zwier Conformational Isomerization of 5-Phenyl-1-pentene Probed by SEP-Population Transfer Spectroscopy J. Phys. Chem. A, 2009, 113 (1), pp 126-134
  • R. Bach Ring Strain Energy in the Cyclooctyl System. The Effect of Strain Energy on [3 + 2] Cycloaddition Reactions with Azides J. Am. Chem. Soc., 2009, 131 (14), pp 5233-5243
  • Sylvian Cadars, Darren H. Brouwerb and Bradley F. Chmelka Probing Local Structures of Siliceous Zeolite Frameworks by Solid-state NMR and First-principles Calculations of 29Si-O-29Si Scalar Couplings Phys. Chem. Chem. Phys., 2009, 11, 1825-1837
  • T.A. LeGreve, W.H. James III and T.S. Zwier Solvent effects on the conformational preferences of serotonin: serotonin-(H2O)n, n=1,2 J. Phys. Chem. A., 2009, 113, 399-410
  • V.A. Shubert, C.W. Muller and T.S. Zwier Water's Role in Reshaping a Macrocycle's Binding Pocket: Infrared and ultraviolet spectroscopy of benzo-15-crown-5-(H2O)n and 4-aminobenzo-15-crown-5-(H2O)n, n=1, 2 J. Phys. Chem. A, 2009, 113, 8067-8079
  • V. Alvin Shubert, William H. James III and Timothy S. Zwier Jet-Cooled Electronic and Vibrational Spectroscopy of Crown Ethers: Benzo-15-Crown-5 Ether and 4'-Amino-Benzo-15-Crown-5 Ether J. Phys. Chem. A, 2009, 113 (28), pp 8055-8066
  • Wei Huang, Joohyun Kim, Shantenu Jha and Fareed Aboul-ela A Mechanism for S-adenosyl Methionine Assisted Formation of a Riboswitch Conformation: a Small Molecule with a Strong Arm Nucleic Acids Res. 2009 Oct; 37(19):6528-39
  • William H. James III, Esteban E. Baquero, V. Alvin Shubert, Soo Hyuk Choi, Samuel H. Gellman and Timothy S. Zwier Single-Conformation and Diastereomer Specific Ultraviolet and Infrared Spectroscopy of Model Synthetic Foldamers: α/β-Peptides J. Am. Chem. Soc., 2009, 131 (18), pp 6574-6590
  • Yong-Hui Tian and Miklos Kertesz Ladder-Type Polyenazine Based on Intramolecular S⋅⋅⋅N Interactions: A Theoretical Study of a Small-Bandgap Polymer Macromolecules, 2009, 42 (16), pp 6123-6127
  • Yong-Hui Tian and Miklos Kertesz Molecular Actuators Designed with S∴N(sp2) Hemibonds Attached to a Conformationally Flexible Pivot Chem. Mater., 2009, 21 (10), pp 2149-2157
  • Yong-Hui Tian and Miklos Kertesz Low-Bandgap Pyrazine Polymers: Ladder-Type Connectivity by Intramolecular S⋅⋅⋅N(sp2) Interactions and Hydrogen Bonds Macromolecules, 2009, 42 (7), pp 2309-2312

2008

  • Brad A. Rowe, Carol A. Roach, Joanna Lin, Vincent Asiago, Olga Dmitrenko and Sharon L. Neal Spectral Heterogeneity of PRODAN Fluorescence in Isotropic Solvents Revealed by Multivariate Photokinetic Analysis J. Phys. Chem. A, 2008, 112 (51), pp 13402-13412
  • Cheri A. McFerrina, Randall W. Hall and Barry Dellinger Ab initio study of the formation and degradation reactions of semiquinone and phenoxyl radicals Journal of Molecular Structure: THEOCHEM Volume 848, Issues 1-3, 15 January 2008, Pages 16-23
  • Ching-Ping Liu, Josh J. Newby, Christian W. Muller, Hsiupu D. Lee and Timothy S. Zwier Spectroscopic Characterization of Structural Isomers of Naphthalene: (E)- and (Z)-Phenylvinylacetylene J. Phys. Chem. A, 2008, 112 (39), pp 9454-9466
  • Juan Carlos F. Rodriguez-Reyes and Andrew V. Teplyakov Role of Surface Strain in the Subsurface Migration of Adsorbates on Silicon Phys. Rev. B 78, 165314 (2008)
  • Juan Carlos F. Rodríguez-Reyes and Andrew V. Teplyakov Chemisorption of Tetrakis(dimethylamido)titanium on Si(100)-2 â—Š 1: C-H and C-N Bond Reactivity Leading to Low-Temperature Decomposition Pathways J. Phys. Chem. C, 2008, 112 (26), pp 9695-9705
  • J. Saltiel, O. Dmitrenko, Z. S. Pillai, R. Klima, S. Wang, T. Wharton, Z. N. Huang, L. J. van de Burgta and J. Arranza Triplet and ground state potential energy surfaces of 1,4-diphenyl-1,3-butadiene: theory and experiment Photochem. Photobiol. Sci., 2008, 7, 566-577
  • Kathryn A. Perrinea, Dimitri B. Skliarb, Brian G. Willis and Andrew V. Teplyakov Molecular level investigation of 2,2,6,6-tetramethyl-3,5-heptanedione on Si(1 0 0)-2 x 1: Spectroscopic and computational studies Surface Science Volume 602, Issue 13, 1 July 2008, Pages 2222-2231
  • Olga Dmitrenko and Colin Thorpe A computational analysis of the interaction between flavin and thiol(ate) groups. Implications for flavoenzyme catalysis Journal of Sulfur Chemistry, Volume 29, Issue 3 & 4 June 2008, pages 415-424
  • Olga Dmitrenko and Colin Thorpe The Mechanism of Thiolate-disulfide Interchange Reactions in Biochemistry J Org Chem. 2008
  • Timothy R. Leftwich and Andrew V. Teplyakov Cycloaddition Reactions of Phenylazide and Benzylazide on a Si(100)-2 â—Š 1 Surface J. Phys. Chem. C, 2008, 112 (11), pp 4297-4303
  • Vinod Tarwade, Olga Dmitrenko, Robert D. Bach and Joseph M. Fox The Curtius Rearrangement of Cyclopropyl and Cyclopropenoyl Azides. A Combined Theoretical and Experimental Mechanistic Study J. Org. Chem., 2008, 73 (21), pp 8189-8197
  • Xiaochun Zhang and Andrew V. Teplyakov Adsorption of C60 Buckminster Fullerenes on an 11-Amino-1-undecene-Covered Si(111) Substrate Langmuir, 2008, 24 (3), pp 810-820

2007

  • Anne Marie Sough et al. A visible light photocatalyst: effects of vanadium substitution on ETS-10. Phys. Chem. Chem. Phys., 2007, 9, 5096 - 5104, 2007
  • Juan Carlos F. Rodriguez-Reyes and Andrew V. Teplyakov Surface Transamination Reaction for Tetrakis(dimethylamido) Titanium with NHX-Terminated Si(100) Surfaces J. Phys. Chem. C, 2007, 111 (44), pp 16498-16505
  • J.C.F. Rodríguez-Reyes and A.V. Teplyakov Cooperative nitrogen insertion processes: Thermal transformation of NH3 on a Si(100) surface PHYSICAL REVIEW B 76, 075348, 2007
  • Olga Dmitrenko, Colin Thorpe, and Robert D. Bach Mechanism of SN2 Disulfide Bond Cleavage by Phosphorus Nucleophiles. Implications for Biochemical Disulfide Reducing Agents J. Org. Chem., 2007, 72 (22), pp 8298-8307 (PDF)
  • Rodriguez-Reyes, J. C. F. and Teplyakov, A. V. Chemistry of Diffusion Barrier Film Formation: Adsorption and Dissociation of Tetrakis(dimethylamino)titanium on Si(100)-2 × 1 J. Phys. Chem. C.; 2007; 111(12); 4800-4808
  • Takashi Yumura, Miklos Kertesz and Sumio Iijima Confinement Effects on Site Preferences for Cycloadditions into Carbon Nanotubes Chem. Phys. Lett. 2007, 444, 155-160
  • Takashi Yumura, Miklos Kertesz Cooperative behaviors in carbene additions through local modifications of nanotube surfaces Chem. Mater. 2007, 19, 1028-1034
  • Takashi Yumura, Miklos Kertesz and Sumio Iijima Local Modifications of Single Wall Carbon Nanotubes Induced by Bond Formation with Encapsulated Fullerenes Phys. Chem. B. 2007,111, 1099-1109
  • Thomas M. Gilbert and Steven M. Bachrach Computational Studies of [2+2] and [4+2] Pericyclic Reactions between Phosphinoboranes and Alkenes. Steric and Electronic Effects in Identifying a Reactive Phosphinoborane that Should Avoid Dimerization Organometallics, 2007, 26 (10), pp 2672-2678

2006 and before

  • Bach, R. D.; Dmitrenko, O. The Effect of Carbonyl Substitution on the Strain Energy of Small Ring Compounds and their Six-member Ring Reference Compounds J. Am. Chem. Soc. 2006,128(14), 4598
  • Bach, R. D.; Dmitrenko, O. The "Somersault" Mechanism for the P-450 Hydroxylation of Hydrocarbons. The Intervention of Transient Inverted Metastable Hydroperoxides J. Am. Chem. Soc. 2006, 128(5), 1474-1488
  • Semyon Bocharov, Olga Dmitrenko, Lucila P. Mendez De Leo, and Andrew V. Teplyakov Azide Reactions for Controlling Clean Silicon Surface Chemistry: Benzylazide on Si(100)-2 x 1 J. Am. Chem. Soc., 2006, 128 (29), pp 9300-9301
  • Bach, R. D et al. Chemical Reactivity of the Biradicaloid (HO...ONO) Singlet States of Peroxynitrous Acid. The Oxidation of Hydrocarbons, Sulfides, and Selenides J. Am. Chem. Soc. 2005, 127, 3140-3155