Srinivasan Iyengar
Indiana Univ
Appearances
DateApril 5, 2021Division/Committee: [COMP] Division of Computers in ChemistryOrganizer, Presider
Indiana UnivOrganizers
Michigan State- DateApril 6, 2021Division/Committee: [COMP] Division of Computers in Chemistry
Organizers
Indiana UnivMichigan StateOrganizer, Presider
- DateApril 6, 2021Division/Committee: [COMP] Division of Computers in Chemistry
Organizers
Presider
Univresity of Cambridge - DateApril 7, 2021Division/Committee: [COMP] Division of Computers in Chemistry
Organizers
Indiana UnivMichigan StateOrganizer, Presider
DateApril 7, 2021The accurate computational determination of properties of chemical, materials, biological, and atmospheric systems has critical impact on a wide range of health and environmental problems, but is deeply limited by the steep computational scaling of quantum-mechanical methods…Presenter
Indiana UnivSpeakers
Indiana University- DateApril 8, 2021Division/Committee: [COMP] Division of Computers in Chemistry
Organizers
Presider
- DateApril 8, 2021Division/Committee: [COMP] Division of Computers in Chemistry
Organizer, Presider
Indiana UnivOrganizers
Michigan State 
DateApril 15, 2021I present a graph theoretic approach to adaptively compute many-body-approximations in an efficient manner to perform (a) accurate post-Hartree-Fock AIMD at DFT cost for medium to large sized molecular clusters, (b) hybrid DFT electronic structure calculations for condensed phase simulations at the…Presenter
Indiana Univ- DateApril 7, 2021Division/Committee: [COMP] Division of Computers in Chemistry
Organizers
Indiana UnivOrganizer, Presider
Michigan State - DateMarch 23, 2022We present a graph-theoretic approach to adaptively compute many-body approximations in an efficient manner to perform (a) accurate post-Hartree–Fock (HF) ab initio molecular dynamics (AIMD) at density functional theory (DFT) cost for medium- to large-sized molecular clusters, (b) hybrid DFT electr…
Presenter
Indiana Univ - DateMarch 23, 2022The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of quantum-mechanical methods…
Presenter
Indiana Univ - DateAugust 23, 2022Over a series of publications we have introduced a graph-theoretic description of molecular fragmentation…
Presenter
Indiana Univ - DateAugust 21, 2022Recently, multiple quantum computing technologies, have emerged as platforms to address complex computational challenges. Algorithms to approximate electron correlation problems for small molecular systems, have been implemented on quantum hardware devices…
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Indiana Univ - DateAugust 24, 2022We present a weighted graph based molecular fragmentation approach for electronic structure, ab intiio molecular dynamics and for computing molecular potential energy surfaces…
Presenter
Indiana Univ - DateAugust 24, 2022Calculating the observable properties of chemical systems is often classically intractable, and is widely viewed as a promising application of quantum information processing…
Presenter
Indiana UnivSpeakers
- Environmental studies found that acidic polyfluorinated alkyl substances, especially Perfluorooctanoic acid (PFOA), had spread throughout the environment and bioaccumulated into human populations residing near contaminated watersheds, leading to systemic maladies such as thyroid and kidney diseases…
Speakers
Indiana UnivPresenter
- _One of the biggest challenges in the study of quantum many-body systems is the so-called “course of dimensionality”, namely, the exponential scaling of the system degrees of freedom with its size…
Presenter
Postdoctoral Researcher, Indiana UniversitySpeakers
Indiana UnivIndiana University Bloomington - The accurate computational study of chemical, biological, and atmospheric processes has a critical impact on a wide range of health and environmental problems…
Presenter
Indiana UniversitySpeakers
- Despite ubiquitous applications of chemical dynamics simulations, the rendered computational cost grows exponentially with the degrees of freedom of a chemical system, limiting a classical computer to only specific chemical systems…
Presenter
Indiana University BloomingtonSpeakers
- Over a series of publications we have introduced a graph-theoretic description for molecular fragmentation…
Presenter
Indiana Univ - Molecular fragmentation methods have revolutionized quantum chemistry…
Presenter
Indiana Univ - The quantum mechanical treatment of both electrons and nuclei is critical for a wide range of materials, biological, and atmospheric processes, specifically those that involve the transfer of light nuclei like hydrogen…
Presenters
Indiana UniversityIndiana Univ - Environmental studies found that acidic polyfluorinated alkyl substances, especially Perfluorooctanoic acid (PFOA), had spread throughout the environment and bioaccumulated into human populations residing near contaminated watersheds, leading to systemic maladies such as thyroid and kidney diseases…
Speakers
- : [CINF] Division of Chemical Information
Speakers
Massachusetts Institute of TechnologyCarnegie Mellon UniversityCarnegie Mellon UniversityIndiana UnivPhD student, IBM Research EuropeResearch Scientist, IBM Research - Environmental studies found that acidic polyfluorinated alkyl substances, especially Perfluorooctanoic acid (PFOA), had spread throughout the environment and bioaccumulated into human populations residing near contaminated watersheds, leading to systemic maladies such as thyroid and kidney diseases…
Speakers
- : [CINF] Division of Chemical Information
Speakers
Massachusetts Institute of TechnologyCarnegie Mellon UniversityCarnegie Mellon UniversityIndiana UnivPhD student, IBM Research EuropeResearch Scientist, IBM Research - _One of the biggest challenges in the study of quantum many-body systems is the so-called “course of dimensionality”, namely, the exponential scaling of the system degrees of freedom with its size…
Speakers
Postdoctoral Researcher, Indiana UniversityIndiana UnivIndiana University Bloomington - : [COMP] Division of Computers in Chemistry
Speakers
Florida State UniversityUniversity of California, MercedProf., University of PerugiaMichigan State UniversityPostdoctoral Researcher, Indiana UniversityIndiana UnivIndiana University BloomingtonVirginia Polytechnic Institute and State UniversityVirginia TechUniversity of Wisconsin-Madison College of Letters and Science - The accurate computational study of chemical, biological, and atmospheric processes has a critical impact on a wide range of health and environmental problems…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Florida State UniversityUniversity of California, MercedHOW DOES A QUANTUM MACHINE LEARNING MODEL TRAIN ITSELF?, Purdue UniversityIndiana UniversityIndiana UnivUniversity of Wisconsin-Madison College of Letters and ScienceIndiana University BloomingtonGoogleGraduate Student Researcher, University of California, MercedUniversity of California MercedDalhousie UniversityDalhousie UniversityProfessor, Dalhousie UniversityGraduate Researcher, University of California, Santa Barbara - Despite ubiquitous applications of chemical dynamics simulations, the rendered computational cost grows exponentially with the degrees of freedom of a chemical system, limiting a classical computer to only specific chemical systems…
Speakers
Indiana University BloomingtonIndiana UniversityIndiana Univ - Over a series of publications we have introduced a graph-theoretic description for molecular fragmentation…
Speaker
Indiana Univ - : [COMP] Division of Computers in Chemistry
Speakers
Michigan State UniversityMassachusetts Institute of TechnologyResearch Scientist, IBM Research EuropeHarvardSenior Scientist I, Simetri Inc.US Army ERDCTexas A&M UniversityPhD Student, PNNLPacific Northwest National LaboratoryResearch Scientist, IBM ResearchIndiana UnivArgonne National Laboratory - : [COMP] Division of Computers in Chemistry
Speakers
University of South FloridaAssociate Professor, Messiah CollegeIndiana Univ Purdue Univ IndianapolisUniversity of KentuckyAssociate Professor of Chemistry, University of KentuckyBrooklyn CollegeUniversity of PittsburghUniversity of Texas at El Paso University Research InstituteGeorgia Institute of TechnologyGeorgia Institute of TechPhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversityCarnegie Mellon UniversityUniversity of AkronAssociate Professor of Chemistry, Missouri State UniversityRutgers The State University of New JerseyResearch Scientist, Lawrence Berkeley National LaboratoryE O Lawrence Berkeley National LaboratoryAssistant Professor, Massachusetts Institute of TechnologyRutgers UniversityGraduate Student, University of Minnesota Twin CitiesUC BerkeleyUC BerkeleyPostdoctoral Associate, University of MinnesotaUniversity of MinnesotaMassachusetts Institute of TechnologyThe University of Texas at DallasWayne State UniversityCatalytic principles from natural enzymes for design of synthetic catalystsUniversity of MissouriUniversity of California San DiegoPostdoctoral Research Scholar, University of California, San DiegoUniversity of California, San DiegoRice UniversityGraduate Student, University of VictoriaUniversity of MarylandProfessor, Uppsala UniversityRheinisch Westfalische Technische Hochschule Aachen Fakultat fur Mathematik Informatik und NaturwissenschaftenHead of Lab Linked Scientific Knowledge, Technische InformationsbibliothekCalifornia Institute of TechnologyUniversity of California RiversideUniversity of CaliforniaGraduate Student, Rutgers UniversityUniv of Ontario Inst of TechSchrodinger IncMathew D. Halls, Ph.D.Senior Vice President, Materials Science, Schrödinger, Inc.Assistant Professor, Missouri State UniversityAssociate Professor, University of KansasPh.D. Student, Massachusetts Institute of TechnologyStony Brook UniversityCarlos Simmerling, PhDProfessor, SUNY Stony BrookProfessor, Indian Institute of Technology KharagpurAssociate Professor, Western University of Health SciencesAssociate Professor of Chemistry, Centenary UniversityPhD Student, Indian Institute of Technology JammuPennsylvania State UnivTexas A&M UniversityNationwide Children's HospitalUniv. of Maryland, PharmacyUniversity of PittsburghUniv of North CarolinaAssistant Professor, Eastern Illinois UniversityUniversity of Texas at DallasBrown UnivUniversity of South FloridaThe University of OklahomaUniversity of Kentucky College of Arts and SciencesChemistry Graduate Student, University of IowaUniversity of IowaThe University of MississippiPurdue UniversityAssistant Professor, University of FindlayAssociate Professor of Chemistry, University of FindlayJohns Hopkins UniversityJohns Hopkins UniversityUniversity of Illinois at Urbana-ChampaignUniversity of MinnesotaThe University of MemphisClarkson UniversityApplication Scientist, OptibriumLafayette CollegeIndian Institute of Technology DelhiUniversity of Wisconsin-Eau ClaireComputational Scientist, Pacific Nortwest National LaboratoryGraduate Student Researcher, University of California San DiegoUniversity of PittsburghMichigan State UniversityArgonne National LaboratoryMichigan State UniversityPostdoctoral Research Scholar, Michigan State UniversityMichigan State UniversityStaff Scientist, Sandia National LabsArizona State UniversityProfessor, Haverford CollegeNorth Dakota State UniversityAssociate Professor, North Dakota State UniversityPennsylvania State UniversityTexas A&M UnivIndiana UnivOld Dominion UniversityNorth Dakota State UniversityAssistant Professor, University of South Carolina SystemFlorida Gulf Coast UniversityAssociate Professor, Texas A&M University SystemSyracuse UniversityAssistant Professor, Oakland UniversityNorth Carolina State University - Molecular fragmentation methods have revolutionized quantum chemistry…
Speaker
Indiana Univ - : [COMP] Division of Computers in Chemistry
Speakers
University of KansasPurdue UniversityUniv of MinnesotaThe Ohio State UniversityThe Ohio State University College of Arts and SciencesStudent, University of ChicagoUniversity of MinnesotaUniversity of Colorado DenverIndiana UnivAssistant Professor of Chemistry, University of Southern California - Environmental studies found that acidic polyfluorinated alkyl substances, especially Perfluorooctanoic acid (PFOA), had spread throughout the environment and bioaccumulated into human populations residing near contaminated watersheds, leading to systemic maladies such as thyroid and kidney diseases…
Speakers
- : [CINF] Division of Chemical Information
Speakers
Massachusetts Institute of TechnologyCarnegie Mellon UniversityCarnegie Mellon UniversityIndiana UnivPhD student, IBM Research EuropeResearch Scientist, IBM Research - _One of the biggest challenges in the study of quantum many-body systems is the so-called “course of dimensionality”, namely, the exponential scaling of the system degrees of freedom with its size…
Speakers
Postdoctoral Researcher, Indiana UniversityIndiana UnivIndiana University Bloomington - : [COMP] Division of Computers in Chemistry
Speakers
Florida State UniversityUniversity of California, MercedProf., University of PerugiaMichigan State UniversityPostdoctoral Researcher, Indiana UniversityIndiana UnivIndiana University BloomingtonVirginia Polytechnic Institute and State UniversityVirginia TechUniversity of Wisconsin-Madison College of Letters and Science - The accurate computational study of chemical, biological, and atmospheric processes has a critical impact on a wide range of health and environmental problems…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Florida State UniversityUniversity of California, MercedHOW DOES A QUANTUM MACHINE LEARNING MODEL TRAIN ITSELF?, Purdue UniversityIndiana UniversityIndiana UnivUniversity of Wisconsin-Madison College of Letters and ScienceIndiana University BloomingtonGoogleGraduate Student Researcher, University of California, MercedUniversity of California MercedDalhousie UniversityDalhousie UniversityProfessor, Dalhousie UniversityGraduate Researcher, University of California, Santa Barbara - Despite ubiquitous applications of chemical dynamics simulations, the rendered computational cost grows exponentially with the degrees of freedom of a chemical system, limiting a classical computer to only specific chemical systems…
Speakers
Indiana University BloomingtonIndiana UniversityIndiana Univ - Over a series of publications we have introduced a graph-theoretic description for molecular fragmentation…
Speaker
Indiana Univ - : [COMP] Division of Computers in Chemistry
Speakers
Michigan State UniversityMassachusetts Institute of TechnologyResearch Scientist, IBM Research EuropeHarvardSenior Scientist I, Simetri Inc.US Army ERDCTexas A&M UniversityPhD Student, PNNLPacific Northwest National LaboratoryResearch Scientist, IBM ResearchIndiana UnivArgonne National Laboratory - : [COMP] Division of Computers in Chemistry
Speakers
University of South FloridaAssociate Professor, Messiah CollegeIndiana Univ Purdue Univ IndianapolisUniversity of KentuckyAssociate Professor of Chemistry, University of KentuckyBrooklyn CollegeUniversity of PittsburghUniversity of Texas at El Paso University Research InstituteGeorgia Institute of TechnologyGeorgia Institute of TechPhD student, Carnegie Mellon UniversityPhD Student, Carnegie Mellon UniversityCarnegie Mellon UniversityUniversity of AkronAssociate Professor of Chemistry, Missouri State UniversityRutgers The State University of New JerseyResearch Scientist, Lawrence Berkeley National LaboratoryE O Lawrence Berkeley National LaboratoryAssistant Professor, Massachusetts Institute of TechnologyRutgers UniversityGraduate Student, University of Minnesota Twin CitiesUC BerkeleyUC BerkeleyPostdoctoral Associate, University of MinnesotaUniversity of MinnesotaMassachusetts Institute of TechnologyThe University of Texas at DallasWayne State UniversityCatalytic principles from natural enzymes for design of synthetic catalystsUniversity of MissouriUniversity of California San DiegoPostdoctoral Research Scholar, University of California, San DiegoUniversity of California, San DiegoRice UniversityGraduate Student, University of VictoriaUniversity of MarylandProfessor, Uppsala UniversityRheinisch Westfalische Technische Hochschule Aachen Fakultat fur Mathematik Informatik und NaturwissenschaftenHead of Lab Linked Scientific Knowledge, Technische InformationsbibliothekCalifornia Institute of TechnologyUniversity of California RiversideUniversity of CaliforniaGraduate Student, Rutgers UniversityUniv of Ontario Inst of TechSchrodinger IncMathew D. Halls, Ph.D.Senior Vice President, Materials Science, Schrödinger, Inc.Assistant Professor, Missouri State UniversityAssociate Professor, University of KansasPh.D. Student, Massachusetts Institute of TechnologyStony Brook UniversityCarlos Simmerling, PhDProfessor, SUNY Stony BrookProfessor, Indian Institute of Technology KharagpurAssociate Professor, Western University of Health SciencesAssociate Professor of Chemistry, Centenary UniversityPhD Student, Indian Institute of Technology JammuPennsylvania State UnivTexas A&M UniversityNationwide Children's HospitalUniv. of Maryland, PharmacyUniversity of PittsburghUniv of North CarolinaAssistant Professor, Eastern Illinois UniversityUniversity of Texas at DallasBrown UnivUniversity of South FloridaThe University of OklahomaUniversity of Kentucky College of Arts and SciencesChemistry Graduate Student, University of IowaUniversity of IowaThe University of MississippiPurdue UniversityAssistant Professor, University of FindlayAssociate Professor of Chemistry, University of FindlayJohns Hopkins UniversityJohns Hopkins UniversityUniversity of Illinois at Urbana-ChampaignUniversity of MinnesotaThe University of MemphisClarkson UniversityApplication Scientist, OptibriumLafayette CollegeIndian Institute of Technology DelhiUniversity of Wisconsin-Eau ClaireComputational Scientist, Pacific Nortwest National LaboratoryGraduate Student Researcher, University of California San DiegoUniversity of PittsburghMichigan State UniversityArgonne National LaboratoryMichigan State UniversityPostdoctoral Research Scholar, Michigan State UniversityMichigan State UniversityStaff Scientist, Sandia National LabsArizona State UniversityProfessor, Haverford CollegeNorth Dakota State UniversityAssociate Professor, North Dakota State UniversityPennsylvania State UniversityTexas A&M UnivIndiana UnivOld Dominion UniversityNorth Dakota State UniversityAssistant Professor, University of South Carolina SystemFlorida Gulf Coast UniversityAssociate Professor, Texas A&M University SystemSyracuse UniversityAssistant Professor, Oakland UniversityNorth Carolina State University - Molecular fragmentation methods have revolutionized quantum chemistry…
Speaker
Indiana Univ - : [COMP] Division of Computers in Chemistry
Speakers
University of KansasPurdue UniversityUniv of MinnesotaThe Ohio State UniversityThe Ohio State University College of Arts and SciencesStudent, University of ChicagoUniversity of MinnesotaUniversity of Colorado DenverIndiana UnivAssistant Professor of Chemistry, University of Southern California - DateMarch 28, 2023Environmental studies found that acidic polyfluorinated alkyl substances, especially Perfluorooctanoic acid (PFOA), had spread throughout the environment and bioaccumulated into human populations residing near contaminated watersheds, leading to systemic maladies such as thyroid and kidney diseases…
Speakers
Indiana UnivPresenter
- DateMarch 27, 2023One of the biggest challenges in the study of quantum many-body systems is the so-called “course of dimensionality”, namely, the exponential scaling of the system degrees of freedom with its size…
Presenter
Postdoctoral Researcher, Indiana UniversitySpeakers
Indiana UnivIndiana University Bloomington - DateMarch 30, 2023The accurate computational study of chemical, biological, and atmospheric processes has a critical impact on a wide range of health and environmental problems…
Presenter
Indiana UniversitySpeakers
- DateMarch 30, 2023Despite ubiquitous applications of chemical dynamics simulations, the rendered computational cost grows exponentially with the degrees of freedom of a chemical system, limiting a classical computer to only specific chemical systems…
Presenter
Indiana University BloomingtonSpeakers
- DateMarch 29, 2023Over a series of publications we have introduced a graph-theoretic description for molecular fragmentation…
Presenter
Indiana Univ - DateMarch 28, 2023Accurate electronic structure calculation and molecular dynamics calculations have steep, and in many cases exponential, computational costs. This work discusses new approaches that utilize machine learning and graph theory to address these key challenges…
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Speaker
Indiana Univ - DateMarch 28, 2023Proline plays a critical role in reverse turns which are important in protein folding and bio-activity of proteins. Therefore there is a significant interest in the study and control of the proline position in these structures…
Presenter
Speakers
Indiana Univ - DateMarch 26, 2023Molecular fragmentation methods have revolutionized quantum chemistry…
Presenter
Indiana Univ - DateMarch 28, 2023The quantum mechanical treatment of both electrons and nuclei is critical for a wide range of materials, biological, and atmospheric processes, specifically those that involve the transfer of light nuclei like hydrogen…
Presenters
Indiana UniversityIndiana Univ - DateMarch 18, 2024We present a graph theory based molecular fragmentation procedure and discuss its applications to (a) accurate post-Hartree-Fock extended-Lagrangian and Born-Oppenheimer based AIMD at DFT cost, (b) hybrid DFT and post-Hartree-Fock electronic structure for condensed phase systems at the cost of pure…
Presenter
Indiana Univ - DateMarch 18, 2024The accurate computational determination of chemical, materials, biological, and atmospheric
Presenter
Indiana UnivSpeakers
- DateMarch 17, 2024Ab initio molecular dynamics requires accurate and detailed information about the potential energy surface sampled by the system during dynamics…
Presenter
Indiana Univ
