Donald Truhlar
Appearances
DateApril 5, 2021The presentation will survey several recent developments in our group for studying electronically excited states and electronically nonadiabatic processes…Presenter
DateApril 9, 2021Understanding the behaviors of molecules and materials upon excitations requires accurate nonadiabatic dynamics algorithm and electronic structure theory. One often performs such simulation in adiabatic basis…Presenter
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DateAugust 25, 2021Metal-organic frameworks (MOFs) are promising supports for heterogeneous catalysis due to their large surface area, high porosity, and stability…Presenter
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DateAugust 22, 2021As requested by the organizers of this symposium, this talk will introduce some foundational topics at a level aimed at graduate students. The unifying theme will be the inclusion of quantum effects in computational methods for chemical kinetics…Presenter
- DateAugust 24, 2021Multi-Configurational Pair-Density Functional Theory (MC-PDFT) is an electronic structure method that treats both static and dynamic electron correlation using a multireference wave function and an on-top density functional…
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University of Chicago Division of the Physical Sciences - DateAugust 22, 2021Compressed multi-state pair-density functional theory (CMS-PDFT) gives the proper shape of the potential energy surface for systems with nearly-degenerate states, e.g., near conical intersections or locally avoided crossings…
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University of Chicago Division of the Physical Sciences - DateAugust 26, 2021The relaxation of excited electronic states often occurs through intersystem crossing, which plays a crucial role in transition metal catalysis, photovoltaics, and light-emitting processes, and has many important industrial applications…
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Role of Triplet States in Photodynamics of Aniline, University of ChicagoSpeakers
University of Chicago Division of the Physical Sciences - DateMarch 21, 2022Catalytic hydrogenation of CO2 to produce renewable fuels and valuable chemicals provides an approach to reduce both carbon emissions and consumption of fossil fuels, and it offers an effective solution to close the anthropogenic carbon cycle by combining carbon capture and storage…
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University of PittsburghSpeakers
University of Virginia - DateMarch 21, 2022Recent progress on the quantum chemistry of zero field splitting, the Zeeman effect (g tensor), and excited-state chemistry for dynamics will be discussed…
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- DateMarch 22, 2022We introduce multiconfiguration data-driven functional methods (MC-DDFMs), a group of methods which aim to correct the total or classical energy of a qualitatively accurate multiconfigurational wave function using a machine-learned functional of some featurization of the wave function such as its d…
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University of Chicago Division of the Physical Sciences - DateMarch 24, 2022Multiconfiguration pair-density functional theory (MC-PDFT) has been shown to yield accurate electronic energies for strongly correlated molecular systems and to predict reliable electronic excitation energies, barrier heights, and bond energies…
Presenter
Role of Triplet States in Photodynamics of Aniline, University of ChicagoSpeakers
University of Chicago Division of the Physical Sciences - DateMarch 24, 2022Multiconfiguration pair-density functional theory (MC-PDFT) is a multireference electronic structure method that in many cases has a similar accuracy (or even better accuracy) than complete active space second order perturbation theory (CASPT2) at a significantly lower computational cost…
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University of Chicago Division of the Physical Sciences - DateAugust 25, 2022Multiconfiguration pair-density functional theory (MC-PDFT) is a multireference electronic structure method that in many cases has a similar accuracy (or even better accuracy) than complete active space second order perturbation theory (CASPT2), and yet MC-PDFT has the advantage of being significan…
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University of Chicago Division of the Physical Sciences - DateAugust 21, 2022Compressed-state multistate pair-density functional theory (CMS-PDFT) is an electronic structure method that recovers electron correlation using a state-averaged multideterminant wave function and an on-top pair-density functional…
Presenter
Role of Triplet States in Photodynamics of Aniline, University of ChicagoSpeakers
University of Chicago Division of the Physical Sciences - DateAugust 23, 2022In the age of data-driven method development, many methods in quantum chemistry would benefit from a readily available database of high-quality wave functions tied to benchmark data…
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- DateAugust 21, 2022Iron(II) porphyrins are critical components in enzymes and synthetic catalysts. Computationally determining the spin-state energetic ordering for even the basic, unsubstituted iron(II) porphyrin (FeP) is inherently challenging due to its large degree of electron correlation…
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- Accurate electronic structure calculations on systems with strong static correlation are challenging because the wave function cannot be represented well by a single Slater determinant…
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- This lecture will discuss recent advances in methods for calculating photochemical dynamics, electronic energy transfer, and collisions of electronically excited species…
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- Catalytic hydrogenation of CO2 to produce renewable fuels and valuable chemicals provides an approach to reduce both carbon emissions and consumption of fossil fuels, and it offers an effective solution to close the anthropogenic carbon cycle by combining carbon capture and storage…
Presenter
University of PittsburghSpeakers
University of Virginia - Accurate electronic structure calculations on systems with strong static correlation are challenging because the wave function cannot be represented well by a single Slater determinant…
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- : [COMP] Division of Computers in Chemistry
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Florida State UniversityUniversity of California, MercedResearch Chemist, ERDCUniversity of PittsburghUniv PittsburghErik P. Hoy, Ph.D.Assistant Professor, Rowan UniversityVirginia TechUniversity of LouisvilleThe Ohio State UniversityUniversity of California IrvineAssistant Researcher, University of California, Irvine - : [COMP] Division of Computers in Chemistry
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University of South FloridaAssociate Professor, Messiah CollegeIndiana Univ Purdue Univ IndianapolisUniversity of KentuckyFordham UniversityAssociate 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 JerseyCarnegie Mellon UniversityResearch 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 Chicago Division of the Physical SciencesMassachusetts Institute of TechnologyThe University of Texas at DallasWayne State UniversityCatalytic principles from natural enzymes for design of synthetic catalysts, University of California San DiegoUniversity 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 - This lecture will discuss recent advances in methods for calculating photochemical dynamics, electronic energy transfer, and collisions of electronically excited species…
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- : [COMP] Division of Computers in Chemistry
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University of Texas at ArlingtonUniv of MinnesotaIndiana Univ Purdue Univ IndianapolisPrinceton UniversityUniversity of Washington - Accurate electronic structure calculations on systems with strong static correlation are challenging because the wave function cannot be represented well by a single Slater determinant…
Speakers
- : [COMP] Division of Computers in Chemistry
Speakers
Florida State UniversityUniversity of California, MercedResearch Chemist, ERDCUniversity of PittsburghUniv PittsburghErik P. Hoy, Ph.D.Assistant Professor, Rowan UniversityVirginia TechUniversity of LouisvilleThe Ohio State UniversityUniversity of California IrvineAssistant Researcher, University of California, Irvine - : [COMP] Division of Computers in Chemistry
Speakers
University of South FloridaAssociate Professor, Messiah CollegeIndiana Univ Purdue Univ IndianapolisUniversity of KentuckyFordham UniversityAssociate 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 JerseyCarnegie Mellon UniversityResearch 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 Chicago Division of the Physical SciencesMassachusetts Institute of TechnologyThe University of Texas at DallasWayne State UniversityCatalytic principles from natural enzymes for design of synthetic catalysts, University of California San DiegoUniversity 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 - This lecture will discuss recent advances in methods for calculating photochemical dynamics, electronic energy transfer, and collisions of electronically excited species…
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- : [COMP] Division of Computers in Chemistry
Speakers
University of Texas at ArlingtonUniv of MinnesotaIndiana Univ Purdue Univ IndianapolisPrinceton UniversityUniversity of Washington - DateMarch 27, 2023Accurate electronic structure calculations on systems with strong static correlation are challenging because the wave function cannot be represented well by a single Slater determinant…
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Speaker
- DateMarch 28, 2023Multiconfiguration pair-density functional theory (MC-PDFT) is a multireference electronic structure method that predicts reaction energies and excitation energies that are of comparable accuracy (or even better accuracy) than complete active space second-order perturbation theory (CASPT2), and yet…
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Professor, Uppsala UniversityUniversity of Chicago Division of the Physical Sciences - DateMarch 28, 2023This lecture will discuss recent advances in methods for calculating photochemical dynamics, electronic energy transfer, and collisions of electronically excited species…
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- DateMarch 29, 2023Catalytic hydrogenation of CO2 to produce renewable fuels and valuable chemicals provides an approach to reduce both carbon emissions and consumption of fossil fuels, and it offers an effective solution to close the anthropogenic carbon cycle by combining carbon capture and storage…
Presenter
University of PittsburghSpeakers
University of Virginia - DateAugust 14, 2023This talk will present our work on photochemical reactions and electronically inelastic collisions withmulticonfigurational wave function methods and multiconfigurational pair-density functional theory methods, both built on MCSCF wave functions…
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- DateAugust 14, 2023Actinides are important as energy sources, in optical devices, and in nuclear waste management; therefore, understanding the electronic structure and excited states of actinides is very important…
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The University of ChicagoSpeakers
University of Chicago Division of the Physical Sciences - DateAugust 15, 2023Metal sulfides are well established catalysts that can be used in the hydrogenation of unsaturated hydrocarbons and oxygenates…
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University of Virginia - DateMarch 19, 2024Kohn–Sham density functional theory has become the most widely used electronic structure method for complex chemical problems, and the accuracy has seen continuing improvement as density functionals are developed with more ingredients and by more powerful parametrization with larger datasets…
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University of Chicago Division of the Physical Sciences - DateMarch 19, 2024A general difficulty of machine-learned potential energy surfaces (PES) is their unreliability in regions with little or no training data. The goal of this work is to combine the efficiency of machine learning with human intelligence…
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University of Minnesota Twin CitiesSpeakers
- DateMarch 17, 2024When semiclassical electronically nonadiabatic dynamics is carried out in the electronically adiabatic representation, the coupling of electronic states is due to the nonadiabatic coupling vectors (NACs), which are the off-diagonal electronic matrix elements of the nuclear momentum operator…
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- DateAugust 19, 2024Strongly correlated systems are inherently multiconfigurational, and they include many transition metal compounds, most excited states, molecules with stretched bonds, and single-molecule magnets…
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University of Chicago Division of the Physical Sciences
