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Authors whose works are in public domain in at least one jurisdiction

List of works by Niranjan Govind

A combined gas-phase photoelectron spectroscopic and theoretical study of Zeise's anion and its bromine and iodine analogues

scientific article published on 08 May 2012

A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics

scientific article published on 14 March 2019

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

scientific article published on 01 December 2009

Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer.

scientific article published in April 2010

An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

scientific article published on 20 May 2021

Basis Set Selection for Molecular Core-Level <i>GW</i> Calculations

scientific article published on 11 July 2022

Cation–Cation Interactions in [(UO2)2(OH)n]4–n Complexes ⬇️

scientific article published on September 11, 2013

Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited

scientific article published on 17 June 2015

Communication: Application of state-specific multireference coupled cluster methods to core-level excitations.

scientific article published in November 2012

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States

scientific article published on 5 February 2015

Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths

scientific article published on 09 May 2018

Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory ⬇️

scientific article published on November 21, 2012

Correction to "Quantitatively probing the Al distribution in zeolites"

scientific article published on 10 February 2015

Correction to “Magnetic Ordering in Gold Nanoclusters”

scientific article published on 13 July 2017

Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

scientific article published on 19 January 2017

Curvature and Frontier Orbital Energies in Density Functional Theory

scientific article

Direct dynamics simulation of dissociation of the [CH3--I--OH]- ion-molecule complex

scientific article published on 26 January 2015

Double core hole valence-to-core x-ray emission spectroscopy: A theoretical exploration using time-dependent density functional theory

scientific article published on 01 October 2019

EOMCC, MRPT, and TDDFT studies of charge transfer processes in mixed-valence compounds: application to the spiro molecule

scientific article published on 26 August 2010

Effect of doping and chemical ordering on the optoelectronic properties of complex oxides: Fe2O3-V2O3 solid solutions and hetero-structures.

scientific article

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT.

scientific article published in November 2015

Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin-Orbit Coupling

scientific article published on September 2010

Electron ionization mass spectrum of tellurium hexafluoride.

scientific article published on May 2015

Electron transfer beyond the static picture: A TDDFT/TD-ZINDO study of a pentacene dimer ⬇️

scientific article published on December 14, 2012

Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al(3+)·(H2O)6, and Aqueous Al(OH)4(-).

scientific article published on 17 June 2015

Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity

scientific article published on 01 October 2019

Emerging investigator series: methylmercury speciation and dimethylmercury production in sulfidic solutions.

scientific article published in February 2018

Entangled Valence Electron–Hole Dynamics Revealed by Stimulated Attosecond X-ray Raman Scattering ⬇️

scientific article published on August 8, 2012

Equilibrium structure and bonding of small silicon clusters studied using an orbital-free kinetic-energy functional

scientific article published on 01 March 1995

Evidence of Skewness and Sub-Gaussian Character in Temperature-Dependent Distributions of One Million Electronic Excitation Energies in PbS Quantum Dots

scientific article published on 23 January 2020

Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory

scientific article published on 01 May 2009

Excited State Absorption from Real-Time Time-Dependent Density Functional Theory

article published in 2015

Excited states of DNA base pairs using long-range corrected time-dependent density functional theory.

scientific article published in September 2009

Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine

scientific article published on 28 March 2016

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO.

scientific article published on 3 October 2011

Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem

scientific article published in March 2009

Highly Selective Colorimetric and Luminescence Response of a Square-Planar Platinum(II) Terpyridyl Complex to Aqueous TcO4(-)

scientific article published on 08 October 2015

In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye

scientific article published on 22 October 2021

Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems

scientific article published on 10 November 2015

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study

article

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption

scientific article published on 27 August 2012

Long live vinylidene! A new view of the H(2)C=C: --> HC triple bond CH rearrangement from ab initio molecular dynamics.

scientific article published in January 2001

Magnetic Ordering in Gold Nanoclusters

scientific article published on 12 June 2017

Manipulating valence and core electronic excitations of a transition-metal complex using UV/Vis and X-ray cavities

scientific article

Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores.

scientific article published on 19 April 2011

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

scientific article published on 16 August 2017

Molecular structure and stability of dissolved lithium polysulfide species

scientific article published in June 2014

Monitoring Long-Range Electron Transfer Pathways in Proteins by Stimulated Attosecond Broadband X-ray Raman Spectroscopy

scientific article

NWChem: Past, present, and future

scientific article published on 01 May 2020

Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory.

scientific article published on 30 September 2013

Near-Edge X-ray Absorption Fine Structure Spectroscopy of Heteroatomic Core-Hole States as a Probe for Nearly Indistinguishable Chemical Environments

scientific article published on 08 January 2020

Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations

scientific article published on 24 January 2017

Optical absorption and spectral photoconductivity in α-(Fe₁-xCrx)₂O₃ solid-solution thin films.

scientific article

Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark

scientific article published on 21 September 2011

Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals

scientific article published on 02 April 2022

Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores

scientific article published on 25 August 2009

Photoelectron spectroscopy of higher bromine and iodine oxide anions: electron affinities and electronic structures of BrO(2,3) and IO(2-4) radicals

scientific article published on 01 November 2011

Prediction of electronic excited states of adsorbates on metal surfaces from first principles

scientific article published on 01 June 2001

Quantitatively probing the Al distribution in zeolites

scientific article published on 02 June 2014

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

scientific article published in Physical Review Letters

Real-Time Time-Dependent Electronic Structure Theory

scientific article published on 19 August 2020

Reliable modeling of the electronic spectra of realistic uranium complexes.

scientific article

Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes Within a Simplified Time-Dependent Density Functional Theory Framework

scientific article published on 29 April 2021

Resonant X-ray Sum-Frequency-Generation Spectroscopy of K-Edges in Acetyl Fluoride

scientific article published on 26 November 2019

Revisiting the hydration structure of aqueous Na.

scientific article

Scalable Molecular GW Calculations: Valence and Core Spectra

scientific article published on 02 December 2021

Scalar Relativistic Computations of Nuclear Magnetic Shielding andg-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals

scientific article published on 14 September 2011

Self-learning kinetic Monte Carlo simulations of Al diffusion in Mg. ⬇️

scientific article published on 16 March 2016

Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory

scientific article published on 23 November 2013

Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimers

scientific article published on 17 May 2013

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

scientific article

Structural Elucidation of cis/trans Dicaffeoylquinic Acid Photoisomerization Using Ion Mobility Spectrometry-Mass Spectrometry

scientific article published on 7 March 2017

Supersaturated calcium carbonate solutions are classical.

scientific article published on 26 January 2018

The role of cytosine methylation on charge transport through a DNA strand

scientific article published in September 2015

Time Domain Simulations of Single Molecule Raman Scattering

scientific article published on 05 September 2018

Time-Domain Simulations of Transient Species in Experimentally Relevant Environments

scientific article published on 11 January 2016

Total-energy calculations using a gradient-expanded kinetic-energy functional

scientific article published on 01 October 1994

Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene.

scientific article published on 19 June 2014

Toward understanding the nature of internal rotation barriers with a new energy partition scheme: ethane and n-butane

scientific article published on 19 June 2008

Unraveling the spectral signatures of solvent ordering in K-edge XANES of aqueous Na

scientific article published on 01 September 2018

Utilizing high performance computing for chemistry: parallel computational chemistry.

scientific article published on 08 June 2010

Valence-to-core X-ray emission spectroscopy of vanadium oxide and lithiated vanadyl phosphate materials

X-ray circular dichroism signals: a unique probe of local molecular chirality.

scientific article published on 26 June 2017

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