TK. Theory and Computation

Tuesday, 2020-06-23, 01:45 PM


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TK01 Contributed Talk 15 min 01:45 PM - 02:00 PM
P4561: AN EDGE-SPECIFIC SCHEME FOR EQUATION-OF-MOTION COUPLED-CLUSTER CALCULATIONS OF X-RAY ABSORPTION SPECTRA
XUECHEN ZHENG, LAN CHENG, Department of Chemistry, Johns Hopkins University, Baltimore, MD, USA;
IDEALS Archive
(Abstract PDF)
DOI:
https://dx.doi.org/10.15278/isms.2020.TK01
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TK02 Contributed Talk 15 min 02:03 PM - 02:18 PM
P4589: AB INITIO CALCULATIONS OF VIBRATIONAL LEVELS AND FRANCK-CONDON FACTORS FOR LASER-COOLABLE MOLECULES
CHAOQUN ZHANG, LAN CHENG, Department of Chemistry, Johns Hopkins University, Baltimore, MD, USA;
IDEALS Archive
(Abstract PDF)
DOI:
https://dx.doi.org/10.15278/isms.2020.TK02
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TK03 Contributed Talk 15 min 02:21 PM - 02:36 PM
P4591: DIFFUSION MONTE CARLO USING MACHINE LEARNING POTENTIAL ENERGY SURFACES
MARK A. BOYER, RYAN J. DIRISIO, JACOB M FINNEY, ANNE B McCOY, Department of Chemistry, University of Washington, Seattle, WA, USA;
IDEALS Archive
(Abstract PDF)
DOI:
https://dx.doi.org/10.15278/isms.2020.TK03
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TK04 Contributed Talk 15 min 02:39 PM - 02:54 PM
P4607: USING A ROBUST ∆SCF METHODOLOGY TO SIMULATE VIBRATIONAL SPECTROSCOPY OF EXCITED STATES
ALI ABOU TAKA, HECTOR CORZO, AURORA PRIBRAM-JONES, HRANT P HRATCHIAN, Chemistry and Chemical Biology, University of California Merced, Merced, CA, USA;
IDEALS Archive
(Abstract PDF)
DOI:
https://dx.doi.org/10.15278/isms.2020.TK04
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TK05 Contributed Talk 15 min 02:57 PM - 03:12 PM
P4629: INSIGHTS ON THE ELECTRONIC AND MOLECULAR STRUCTURES OF LANTHANIDE-BASED CLUSTERS
HASSAN HARB, HRANT P HRATCHIAN, Chemistry and Chemical Biology, University of California Merced, Merced, CA, USA;
IDEALS Archive
(Abstract PDF)
DOI:
https://dx.doi.org/10.15278/isms.2020.TK05
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TK06 Contributed Talk 15 min 03:15 PM - 03:30 PM
P4642: GAUSSIAN PROCESSES FOR SPECTROSCOPICALLY ACCURATE POTENTIAL ENERGY SURFACES OF BENZENE DIMER
ZACHARY DYOTT, EDWIN SIBERT, Department of Chemistry, University of Wisconsin-Madison, Madison, WI, USA;
IDEALS Archive
(Abstract PDF)
DOI:
https://dx.doi.org/10.15278/isms.2020.TK06
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TK07 Contributed Talk 15 min 03:33 PM - 03:48 PM
P4673: TERT-BUTYL PEROXY RADICAL:GROUND AND FIRST EXCITED STATE ENERGETICS AND FUNDAMENTAL FREQUENCIES
RONALD M. BERCAW, PETER R. FRANKE, KEVIN B. MOORE III, HENRY F. SCHAEFER III., GARY E. DOUBERLY, Department of Chemistry, University of Georgia, Athens, GA, USA;
IDEALS Archive
(Abstract PDF)
DOI:
https://dx.doi.org/10.15278/isms.2020.TK07
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TK08 Contributed Talk 15 min 03:51 PM - 04:06 PM
P4678: AN ALGEBRAIC DVR APPROACH TO DESCRIBE THE STARK EFFECT
MARISOL BERMÚDEZ MONTAÑA, Chemistry Faculty, National Autonomous National of Mexico, Mexico City, Federal District, Mexico; MARISOL RODRÍGUEZ ARCOS, RENATO LEMUS, Estructura de la Materia, Instituto de ciencias Nucleares, Mexico City, Mexico; ORGAZ BAQUE E, Chemistry Faculty, National Autonomous National of Mexico, Mexico City, Federal District, Mexico;
IDEALS Archive
(Abstract PDF)
DOI:
https://dx.doi.org/10.15278/isms.2020.TK08
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TK09 Contributed Talk 15 min 04:09 PM - 04:24 PM
P4683: SIMULATION OF THE ABSORPTION SPECTRUM OF CHLORINE PEROXIDE (ClOOCl)
MEGAN R BENTLEY, Chemistry, University of Florida, Gainesville, FL, USA; JOHN F. STANTON, Quantum Theory Project, University of Florida, Gainesville, FL, USA;
IDEALS Archive
(Abstract PDF)
DOI:
https://dx.doi.org/10.15278/isms.2020.TK09
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TK10 Contributed Talk 15 min 04:27 PM - 04:42 PM
P4272: FLUORESCENCE DYNAMICS OF EXCITED STATE PROTON TRANSFER IN SALICYLIC ACID: REVISITED
HIRDYESH MISHRA, Department of Physics, Banaras Hindu University, Varanasi, Uttar Pradesh, India;
IDEALS Archive
(Abstract PDF)
DOI:
https://dx.doi.org/10.15278/isms.2020.TK10
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