List of works - Srinivasan S Iyengar

A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues

scientific article published on 13 October 2016

A multistage ab initio quantum wavepacket dynamics formalism for electronic structure and dynamics in open systems

scientific article published in July 2010

Ab Initio Molecular Dynamics Using Recursive, Spatially Separated, Overlapping Model Subsystems Mixed within an ONIOM-Based Fragmentation Energy Extrapolation Technique

scientific article

Active 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 Contributions

scientific article published on 14 July 2015

Adaptive Dimensional Decoupling for Compression of Quantum Nuclear Wave Functions and Efficient Potential Energy Surface Representations through Tensor Network Decomposition

scientific article published on 01 May 2019

Adaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree–Fock Accuracy

scientific article published on 17 May 2018

Analysis of Hydrogen Tunneling in an Enzyme Active Site Using von Neumann Measurements ⬇️

scientific article published on January 1, 2010

Can the Four-Coordinated, Penta-Valent Oxygen in Hydroxide Water Clusters Be Detected through Experimental Vibrational Spectroscopy?

scientific article published in June 2007

Challenges in constructing accurate methods for hydrogen transfer reactions in large biological assemblies: rare events sampling for mechanistic discovery and tensor networks for quantum nuclear effects

scientific article published on 01 December 2019

Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory

scientific article published on 7 August 2008

Comment 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)]

scientific article published on 8 July 2005

Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique

scientific article published in September 2006

Constructing Periodic Phase Space Orbits from ab Initio Molecular Dynamics Trajectories to Analyze Vibrational Spectra: Case Study of the Zundel (H5O2+) Cation

scientific article published on 7 November 2012

Dynamical effects on vibrational and electronic spectra of hydroperoxyl radical water clusters

scientific article published on 22 August 2005

Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysis

scientific article published in September 2004

Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions

scientific article

Efficient, "On-the-Fly", Born-Oppenheimer and Car-Parrinello-type Dynamics with Coupled Cluster Accuracy through Fragment Based Electronic Structure

scientific article published on 31 March 2017

Exotic 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 intensities

scientific article published on 7 August 2018

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

scientific article

Fragment-Based Electronic Structure for Potential Energy Surfaces Using a Superposition of Fragmentation Topologies

scientific article published on 15 October 2019

Further analysis of the dynamically averaged vibrational spectrum for the “magic” protonated 21-water cluster

scientific article published on 7 June 2007

Gauging 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

scientific article published on 17 August 2012

Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions

scientific article published on 09 October 2021

Graph-|<i>Q</i>⟩⟨<i>C</i>|, a Graph-Based Quantum/Classical Algorithm for Efficient Electronic Structure on Hybrid Quantum/Classical Hardware Systems: Improved Quantum Circuit Depth Performance

scientific article published on 12 April 2022

Hybrid Extended Lagrangian, Post-Hartree–Fock Born–Oppenheimer ab Initio Molecular Dynamics Using Fragment-Based Electronic Structure

scientific article published on 2 June 2016

Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspective

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

scientific article published on 27 December 2011

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

scientific article published in May 2008

Isotope dependent, temperature regulated, energy repartitioning in a low-barrier, short-strong hydrogen bonded cluster

scientific article published on 28 June 2010

Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators

scientific article published on 25 October 2021

Multiscale theory of collective and quasiparticle modes in quantum nanosystems

scientific article published in April 2008

Multistage ab initio quantum wavepacket dynamics for electronic structure and dynamics in open systems: Momentum representation, coupled electron-nuclear dynamics, and external fields

scientific article published on 21 February 2011

Photoelectrons Are Not Always Quite Free

scientific article published on 20 December 2018

Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C2H5+ and C3H3.

scientific article published on 9 October 2017

Quantum Wavepacket Ab Initio Molecular Dynamics for Extended Systems

scientific article published on 16 June 2011

Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systems.

scientific article

Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects

scientific article published on 26 September 2007

Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure

scientific article published on November 2010

Shannon Entropy Based Time-Dependent Deterministic Sampling for Efficient "On-the-Fly" Quantum Dynamics and Electronic Structure.

scientific article

The electron shuffle: Cerium influences samarium 4f orbital occupancy in heteronuclear Ce-Sm oxide clusters

scientific article

The properties of ion-water clusters. I. The protonated 21-water cluster

scientific article

The properties of ion-water clusters. II. Solvation structures of Na+, Cl-, and H+ clusters as a function of temperature

scientific article

Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the “On-the-Fly” Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD)

scientific article published on 15 May 2014

Weighted-Graph-Theoretic Methods for Many-Body Corrections within ONIOM: Smooth AIMD and the Role of High-Order Many-Body Terms

scientific article published on 23 April 2021

“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 Intermediates

scientific article published on 12 April 2012

List of works by Srinivasan S Iyengar

A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues

A multistage ab initio quantum wavepacket dynamics formalism for electronic structure and dynamics in open systems

Ab Initio Molecular Dynamics Using Recursive, Spatially Separated, Overlapping Model Subsystems Mixed within an ONIOM-Based Fragmentation Energy Extrapolation Technique

Active 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 Contributions

Adaptive Dimensional Decoupling for Compression of Quantum Nuclear Wave Functions and Efficient Potential Energy Surface Representations through Tensor Network Decomposition

Adaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree–Fock Accuracy

Analysis of Hydrogen Tunneling in an Enzyme Active Site Using von Neumann Measurements ⬇️

Can the Four-Coordinated, Penta-Valent Oxygen in Hydroxide Water Clusters Be Detected through Experimental Vibrational Spectroscopy?

Challenges in constructing accurate methods for hydrogen transfer reactions in large biological assemblies: rare events sampling for mechanistic discovery and tensor networks for quantum nuclear effects

Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory

Comment 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)]

Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique

Constructing Periodic Phase Space Orbits from ab Initio Molecular Dynamics Trajectories to Analyze Vibrational Spectra: Case Study of the Zundel (H5O2+) Cation

Dynamical effects on vibrational and electronic spectra of hydroperoxyl radical water clusters

Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysis

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

Exotic 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 intensities

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

Fragment-Based Electronic Structure for Potential Energy Surfaces Using a Superposition of Fragmentation Topologies

Further analysis of the dynamically averaged vibrational spectrum for the “magic” protonated 21-water cluster

Gauging 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

Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions

Graph-|<i>Q</i>⟩⟨<i>C</i>|, a Graph-Based Quantum/Classical Algorithm for Efficient Electronic Structure on Hybrid Quantum/Classical Hardware Systems: Improved Quantum Circuit Depth Performance

Hybrid Extended Lagrangian, Post-Hartree–Fock Born–Oppenheimer ab Initio Molecular Dynamics Using Fragment-Based Electronic Structure

Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspective

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

Isotope dependent, temperature regulated, energy repartitioning in a low-barrier, short-strong hydrogen bonded cluster

Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators

Multiscale theory of collective and quasiparticle modes in quantum nanosystems

Multistage ab initio quantum wavepacket dynamics for electronic structure and dynamics in open systems: Momentum representation, coupled electron-nuclear dynamics, and external fields

Photoelectrons Are Not Always Quite Free

Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C2H5+ and C3H3.

Quantum Wavepacket Ab Initio Molecular Dynamics for Extended Systems

Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systems.

Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects

Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure

Shannon Entropy Based Time-Dependent Deterministic Sampling for Efficient "On-the-Fly" Quantum Dynamics and Electronic Structure.

The electron shuffle: Cerium influences samarium 4f orbital occupancy in heteronuclear Ce-Sm oxide clusters

The properties of ion-water clusters. I. The protonated 21-water cluster

The properties of ion-water clusters. II. Solvation structures of Na+, Cl-, and H+ clusters as a function of temperature

Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the “On-the-Fly” Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD)

Weighted-Graph-Theoretic Methods for Many-Body Corrections within ONIOM: Smooth AIMD and the Role of High-Order Many-Body Terms

“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 Intermediates