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Shannon Entropy Based Time-Dependent Deterministic Sampling for Efficient "On-the-Fly" Quantum Dynamics and Electronic Structure.Experimental and ab initio dynamical investigations of the kinetics and intramolecular energy transfer mechanisms for the OH + 1,3-butadiene reaction between 263 and 423 K at low pressure.The properties of ion-water clusters. I. The protonated 21-water cluster.Analysis of Hydrogen Tunneling in an Enzyme Active Site using von Neumann MeasurementsGauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events.Ab Initio Molecular Dynamics Using Recursive, Spatially Separated, Overlapping Model Subsystems Mixed within an ONIOM-Based Fragmentation Energy Extrapolation Technique.Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure.Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysis.The electron shuffle: Cerium influences samarium 4f orbital occupancy in heteronuclear Ce-Sm oxide clusters.Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions.Efficient, "On-the-Fly", Born-Oppenheimer and Car-Parrinello-type Dynamics with Coupled Cluster Accuracy through Fragment Based Electronic Structure.Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C2H5+ and C3H3.A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues.Influence of water on anharmonicity, stability, and vibrational energy distribution of hydrogen-bonded adducts in atmospheric reactions: case study of the OH + isoprene reaction intermediate using ab initio molecular dynamics.Insights from first principles molecular dynamics studies toward infrared multiple-photon and single-photon action spectroscopy: case study of the proton-bound dimethyl ether dimer.Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.A multistage ab initio quantum wavepacket dynamics formalism for electronic structure and dynamics in open systems.Multiscale theory of collective and quasiparticle modes in quantum nanosystems.Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique.The properties of ion-water clusters. II. Solvation structures of Na+, Cl-, and H+ clusters as a function of temperature.Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systems.Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspectivePhotoelectrons Are Not Always Quite FreeExotic electronic structures of SmxCe3−xOy (x = 0-3; y = 2-4) clusters and the effect of high neutral density of low-lying states on photodetachment transition intensitiesAdaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree–Fock AccuracyHybrid Extended Lagrangian, Post-Hartree–Fock Born–Oppenheimer ab Initio Molecular Dynamics Using Fragment-Based Electronic StructureActive Site Dynamical Effects in the Hydrogen Transfer Rate-limiting Step in the Catalysis of Linoleic Acid by Soybean Lipoxygenase-1 (SLO-1): Primary and Secondary Isotope ContributionsVibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the “On-the-Fly” Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD)“Pump–Probe” Atom-Centered Density Matrix Propagation Studies To Gauge Anharmonicity and Energy Repartitioning in Atmospheric Reactive Adducts: Case Study of the OH + Isoprene and OH + Butadiene Reaction IntermediatesConstructing Periodic Phase Space Orbits from ab Initio Molecular Dynamics Trajectories to Analyze Vibrational Spectra: Case Study of the Zundel (H5O2+) CationMultistage ab initio quantum wavepacket dynamics for electronic structure and dynamics in open systems: Momentum representation, coupled electron-nuclear dynamics, and external fieldsQuantum Wavepacket Ab Initio Molecular Dynamics for Extended SystemsIsotope dependent, temperature regulated, energy repartitioning in a low-barrier, short-strong hydrogen bonded clusterCombining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theoryCan the Four-Coordinated, Penta-Valent Oxygen in Hydroxide Water Clusters Be Detected through Experimental Vibrational Spectroscopy?Further analysis of the dynamically averaged vibrational spectrum for the “magic” protonated 21-water clusterComment on “Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories” [J. Chem. Phys. 121, 11542 (2004)]Dynamical effects on vibrational and electronic spectra of hydroperoxyl radical water clustersAdaptive Dimensional Decoupling for Compression of Quantum Nuclear Wave Functions and Efficient Potential Energy Surface Representations through Tensor Network DecompositionFragment-Based Electronic Structure for Potential Energy Surfaces Using a Superposition of Fragmentation Topologies
P50
Q30381708-D32932A8-369E-45C0-A82F-FB4D76E5F0D3Q33352762-CA245B24-2BF9-498A-899C-55031A5C1E2AQ34451094-1B6BD189-7FA6-482A-8E3F-50483B871CDDQ36190548-E1F191B9-8DB1-4ADB-8175-CA7E8332861AQ36572667-65CF8D71-57AC-4B1A-9CD0-ED698C85E403Q38942059-A11C3606-964D-4979-84A4-619105C3098AQ42819720-4138ECEE-EF13-4F9F-A73C-C4A5F39F332CQ45048292-050439A4-8C07-44B6-B363-92FBDAB03D17Q46363120-F6A1E229-0E6B-43D6-95CB-0CD1E243A17CQ47595065-DC9A1449-BFB3-4C60-8F87-8C10B5608495Q48043257-C948D696-6F5F-4C3B-9787-37772E36E536Q49489425-7B4C1495-D8E1-4B2D-9D71-807DBC347846Q50225802-D19EB802-F6D0-4779-8E89-B58A73E07148Q50521283-4CF9BEDD-A23F-4B23-B261-54F35936B16FQ51621173-C9586F6B-0BFB-472E-B559-E3C7A89AAFF2Q51625338-264AD3DC-B4CA-4896-BE40-3B76EE134F65Q51673435-45F82C50-DDAC-46A8-95DA-5049F0C3A978Q51887446-09CEF46B-4EDE-457F-B3B9-691CAE8458F4Q51934366-96307C97-6F15-4A30-A31B-EC1D4E0EBEE7Q51955618-81A00746-8F43-4728-BE3A-BF6C228439C2Q54299227-C61D9D92-22AA-448C-9C00-FA8E33FE355BQ56897794-7E04E1F1-7276-4C64-BBDA-1FBFC2A7C8C5Q62116653-B0F989D9-B527-46FB-99DD-BE6AA5CFB26AQ62116655-AD67072C-72CD-409E-9C20-408F68CD9F20Q62116656-036E7E32-853A-4AAC-A43D-7B9BC4CC4A3EQ62116657-E6022ED9-D15A-4F54-A3E7-8F05ABB67AA4Q62116659-A2F3607E-C100-4A60-A84A-DF1396F07116Q62116661-75193966-FF2D-481F-BBBC-DBF6DF4F7E7EQ62116664-6FB326A5-97D9-4544-A9AD-B525107FE2C8Q62116665-86FC25BE-0F8D-47F0-965B-3FB0798911D6Q62116666-39C81C78-2A36-43D6-A28C-7F186F4C894FQ62116667-84F68830-2720-4627-9027-DBDC08EC175BQ62116668-7A52A237-D9A5-4DE7-A634-B33E6FDB9EE0Q62116670-BC05CFE2-EF0B-4DDA-A796-F665CF4EE0BBQ62116672-55A4D5F3-B2F7-462A-A8DC-00EF301EECA9Q62116673-E8E84BAA-FEC3-4A88-A059-95211AA757FAQ62116675-6CBEAC37-A8C5-4973-A999-5397621504A6Q62116676-C1496597-DBA0-4088-AB75-16618BC84CE6Q90013102-013130C7-BBBD-4EF8-895E-3ADC8161123BQ90304604-101E9915-A2FC-4119-AA7E-47ECF990D09F
P50
description
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Srinivasan S Iyengar
@ast
Srinivasan S Iyengar
@en
Srinivasan S Iyengar
@es
Srinivasan S Iyengar
@nl
Srinivasan S Iyengar
@sl
type
label
Srinivasan S Iyengar
@ast
Srinivasan S Iyengar
@en
Srinivasan S Iyengar
@es
Srinivasan S Iyengar
@nl
Srinivasan S Iyengar
@sl
prefLabel
Srinivasan S Iyengar
@ast
Srinivasan S Iyengar
@en
Srinivasan S Iyengar
@es
Srinivasan S Iyengar
@nl
Srinivasan S Iyengar
@sl
P1053
B-5570-2017
P106
P31
P3829
P496
0000-0001-6526-2907