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Scopus Author ID: 7003951565

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United States

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Employment (2)

Pacific Northwest National Laboratory: Richland, Washington, US

2020-04-01 to present | Scientist (Physical and Computational Sciences Directorate)
Employment
Source: Self-asserted source
Niranjan Govind

Pacific Northwest National Laboratory: Richland, Washington, US

2007-04-09 to 2020-03-31 | Scientist (Environmental Molecular Sciences Laboratory)
Employment
Source: Self-asserted source
Niranjan Govind

Research resources (2)

Computational Valence, Core and Magnetic Spectroscopies and Dynamics Studies of Molecules in Complex Environments

Valence and Core-Level Excited State Spectroscopy and Dynamics and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments

Works (50 of 181)

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Page 1 of 4

On the stability constants of metal–nitrate complexes in aqueous solutions

Physical Chemistry Chemical Physics
2025 | Journal article
DOI: 10.1039/D4CP04295F
Contributors: Mohammadhasan Dinpajooh; Greta L. Hightower; Richard E. Overstreet; Lori A. Metz; Neil J. Henson; Niranjan Govind; Andrew M. Ritzmann; Nicolas E. Uhnak
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Conical Intersections Studied by the Configuration-Interaction-Corrected Tamm–Dancoff Method

Journal of Chemical Theory and Computation
2025-03-18 | Journal article
DOI: 10.1021/acs.jctc.4c01768
Contributors: Lei Xu; Victor M. Freixas; Flavia Aleotti; Donald G. Truhlar; Sergei Tretiak; Marco Garavelli; Shaul Mukamel; Niranjan Govind
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Controlling N speciation in solution synthesis of N-doped carbon materials

2025-02-21 | Preprint
DOI: 10.26434/chemrxiv-2025-r6fhv
Contributors: Mi Yeon Byun; Lili Liu; Daniel Mejia Rodriguez; Eric Walter; Zihua Zhu; Niri Govind; Tom Autrey; Maria Sushko
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Local rare-earth dopant structure in a complex-oxide/semiconductor heterojunction: Molecular beam epitaxy grown Yb-doped SrTiO3 on Si(001)

Physical Review B
2025-01-16 | Journal article
DOI: 10.1103/PhysRevB.111.035304
Contributors: Scott A. Chambers; Enrique Ramirez; Deepa Guragain; Joseph H. Ngai; Peter V. Sushko; Krishna P. Koirala; Yingge Du; Niranjan Govind; Mark E. Bowden; Deepnarayan Biswas et al.
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Toward a Machine Learning Approach to Interpreting X-ray Spectra of Trace Impurities by Converting XANES to EXAFS

The Journal of Physical Chemistry A
2025-01-09 | Journal article
DOI: 10.1021/acs.jpca.4c05612
Contributors: Micah P. Prange; Niranjan Govind; Panos Stinis; Eugene S. Ilton; Amanda A. Howard
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Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multiedge Resonant Inelastic X-ray Scattering

The Journal of Physical Chemistry Letters
2024-12-26 | Journal article
DOI: 10.1021/acs.jpclett.4c02687
Contributors: Amke Nimmrich; Niranjan Govind; Munira Khalil
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Crossref

Polaritonic Chemistry Using the Density Matrix Renormalization Group Method

Journal of Chemical Theory and Computation
2024-11-12 | Journal article
DOI: 10.1021/acs.jctc.4c00986
Contributors: Mikuláš Matoušek; Nam Vu; Niranjan Govind; Jonathan J. Foley, IV; Libor Veis
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Crossref

The Curious Case of Pu+: Insight on 5f Orbital Activity from Inductively Coupled Plasma Tandem Mass Spectrometry (ICP-MS/MS) Reactions

Inorganic Chemistry
2024-10-28 | Journal article
DOI: 10.1021/acs.inorgchem.4c03263
Contributors: Richard M Cox; Amanda R. Bubas; Kali M. Melby; Amanda D. French; Michael J. Rodriguez; Micah P. Prange; Niranjan Govind
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Crossref

Electronic structure simulations in the cloud computing environment

The Journal of Chemical Physics
2024-10-21 | Journal article
DOI: 10.1063/5.0226437
Contributors: Eric J. Bylaska; Ajay Panyala; Nicholas P. Bauman; Bo Peng; Himadri Pathak; Daniel Mejia-Rodriguez; Niranjan Govind; David B. Williams-Young; Edoardo Aprà; Abhishek Bagusetty et al.
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Metal–Ligand Covalency in the Valence Excited States of Metal Dithiolenes Revealed by S 1s3p Resonant Inelastic X-ray Scattering

Journal of the American Chemical Society
2024-10-08 | Journal article
DOI: 10.1021/jacs.4c11667
Contributors: Christopher B. Larsen; Kathryn Ledbetter; Daniel R. Nascimento; Elisa Biasin; Muhammad Qureshi; Stanisław H. Nowak; Dimosthenis Sokaras; Niranjan Govind; Amy A. Cordones
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Characterize and control the multi-range structure of solution-phase systems with resonant x-ray scattering

2024-09-25 | Report
DOI: 10.2172/2476520
Contributors: Elisa Biasin; John Fulton; Amity Andersen; Abdullah Kahraman; Mohammadhasan Dinpajooh; Shawn Kathmann; Niranjan Govind; Mrinal Bera
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Smaller Is Better: The Case for Lower-Order Iodoplumbate Species Dominating MAPbI3/Dimethylformamide Solutions

Chemistry of Materials
2024-09-10 | Journal article
DOI: 10.1021/acs.chemmater.4c01523
Contributors: Nadia N. Intan; Blaire A. Sorenson; Yong Kyu Choi; Joshua J. Choi; John L. Fulton; Niranjan Govind; Shelly D. Kelly; Gregory K. Schenter; Paulette Clancy; Christopher J. Mundy
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Crossref

WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation

Journal of Chemical Theory and Computation
2024-06-11 | Journal article
DOI: 10.1021/acs.jctc.4c00310
Contributors: Alessandro Loreti; Victor Manuel Freixas; Davide Avagliano; Francesco Segatta; Huajing Song; Sergei Tretiak; Shaul Mukamel; Marco Garavelli; Niranjan Govind; Artur Nenov
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Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory

Journal of Chemical Theory and Computation
2024-02-13 | Journal article
DOI: 10.1021/acs.jctc.3c01207
Contributors: Nam Vu; Daniel Mejia-Rodriguez; Nicholas P. Bauman; Ajay Panyala; Erdal Mutlu; Niranjan Govind; Jonathan J. Foley, IV
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Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Journal of Chemical Theory and Computation
2024-02-13 | Journal article
DOI: 10.1021/acs.jctc.3c01084
Contributors: Giacomo Prampolini; Amity Andersen; Benjamin I. Poulter; Munira Khalil; Niranjan Govind; Elisa Biasin; Mariachiara Pastore
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The evolution of solvation symmetry and composition in Zn halide aqueous solutions from dilute to extreme concentrations

Physical Chemistry Chemical Physics
2023 | Journal article
DOI: 10.1039/D3CP01559A
Contributors: Diwash Dhakal; Darren M. Driscoll; Niranjan Govind; Andrew G. Stack; Nikhil Rampal; Gregory Schenter; Christopher J. Mundy; Timothy T. Fister; John L. Fulton; Mahalingam Balasubramanian et al.
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G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions

The Journal of Physical Chemistry A
2023-11-23 | Journal article
DOI: 10.1021/acs.jpca.3c04419
Contributors: Daniel Mejia-Rodriguez; Alexander A. Kunitsa; John L. Fulton; Edoardo Aprà; Niranjan Govind
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A Perspective on Sustainable Computational Chemistry Software Development and Integration

Journal of Chemical Theory and Computation
2023-10-24 | Journal article
DOI: 10.1021/acs.jctc.3c00419
Contributors: Rosa Di Felice; Maricris L. Mayes; Ryan M. Richard; David B. Williams-Young; Garnet Kin-Lic Chan; Wibe A. de Jong; Niranjan Govind; Martin Head-Gordon; Matthew R. Hermes; Karol Kowalski et al.
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NWChem: Recent and Ongoing Developments

Journal of Chemical Theory and Computation
2023-10-24 | Journal article
DOI: 10.1021/acs.jctc.3c00421
Contributors: Daniel Mejia-Rodriguez; Edoardo Aprà; Jochen Autschbach; Nicholas P. Bauman; Eric J. Bylaska; Niranjan Govind; Jeff R. Hammond; Karol Kowalski; Alexander Kunitsa; Ajay Panyala et al.
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A Multifidelity and Multimodal Machine Learning Approach for Extracting Bonding Environments of Impurities and Dopants from X-ray Spectroscopies

2023-09-29 | Report
DOI: 10.2172/2263311
Contributors: Micah Prange; Niranjan Govind; Panagiotis Stinis; Eugene Ilton; Amanda Howard
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X-ray and Optical Circular Dichroism as Local and Global Ultrafast Chiral Probes of [12]Helicene Racemization

Journal of the American Chemical Society
2023-09-27 | Journal article
DOI: 10.1021/jacs.3c07032
Contributors: Victor M. Freixas; Jérémy R. Rouxel; Yeonsig Nam; Sergei Tretiak; Niranjan Govind; Shaul Mukamel
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Crossref

Self-Organization of 1-Propanol at H-ZSM-5 Brønsted Acid Sites

JACS Au
2023-09-25 | Journal article
DOI: 10.1021/jacsau.3c00259
Contributors: Sungmin Kim; Mal-Soon Lee; Donald M. Camaioni; Oliver Y. Gutiérrez; Vassiliki-Alexandra Glezakou; Niranjan Govind; Thomas Huthwelker; Ruixue Zhao; Roger Rousseau; John L. Fulton et al.
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0BGRaman: Graph Network based Simulator for Forecasting Molecular Polarizability

2023-09-01 | Report
DOI: 10.2172/2007881
Contributors: Marco Minutoli; Mahantesh Halappanavar; Edoardo Aprà; Patrick El-Khoury; Niranjan Govind
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Uncovering the 3d and 4d Electronic Interactions in Solvated Ru Complexes with 2p3d Resonant Inelastic X-ray Scattering

Inorganic Chemistry
2023-06-26 | Journal article
DOI: 10.1021/acs.inorgchem.3c00919
Contributors: Benjamin I. Poulter; Elisa Biasin; Stanisław H. Nowak; Thomas Kroll; Roberto Alonso-Mori; Robert W. Schoenlein; Niranjan Govind; Dimosthenis Sokaras; Munira Khalil
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A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions

The Journal of Physical Chemistry Letters
2023-06-08 | Journal article
DOI: 10.1021/acs.jpclett.3c00611
Contributors: Soumen Ghosh; Shaul Mukamel; Niranjan Govind
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Exploring Parameter Redundancy in the Unitary Coupled-Cluster Ansätze for Hybrid Variational Quantum Computing

The Journal of Physical Chemistry A
2023-05-25 | Journal article
DOI: 10.1021/acs.jpca.3c00550
Contributors: Shashank G. Mehendale; Bo Peng; Niranjan Govind; Yuri Alexeev
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Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D2CP01132H
Contributors: Daniel R. Nascimento; Niranjan Govind
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Time-Evolving Chirality Loss in Molecular Photodissociation Monitored by X-ray Circular Dichroism Spectroscopy

Journal of the American Chemical Society
2022-11-09 | Journal article
DOI: 10.1021/jacs.2c08458
Contributors: Yeonsig Nam; Daeheum Cho; Bing Gu; Jérémy R. Rouxel; Daniel Keefer; Niranjan Govind; Shaul Mukamel
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Crossref

Water Defect Stabilizes the Bi3+ Lone-Pair Electronic State Leading to an Unusual Aqueous Hydration Structure

Inorganic Chemistry
2022-09-26 | Journal article
DOI: 10.1021/acs.inorgchem.2c01693
Contributors: Darren M. Driscoll; Richard C. Shiery; Nicolas D’Annunzio; Daria Boglaienko; Mahalingam Balasubramanian; Tatiana G. Levitskaia; Carolyn I. Pearce; Niranjan Govind; David C. Cantu; John L. Fulton
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Probing f-orbital covalency through the fold angles of transuranium dithiolene complexes

2022-09-01 | Report
DOI: 10.2172/1989490
Contributors: Gabriel Hall; Micah Prange; Trenton Graham; Herman Cho; Niranjan Govind; Gregg Lumetta
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Crossref

Basis Set Selection for Molecular Core-Level GW Calculations

Journal of Chemical Theory and Computation
2022-08-09 | Journal article
DOI: 10.1021/acs.jctc.2c00247
Contributors: Daniel Mejia-Rodriguez; Alexander Kunitsa; Edoardo Aprà; Niranjan Govind
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Informed Chemical Classification of Organophosphorus Compounds via Unsupervised Machine Learning of X-ray Absorption Spectroscopy and X-ray Emission Spectroscopy

The Journal of Physical Chemistry A
2022-07-28 | Journal article
DOI: 10.1021/acs.jpca.2c03635
Contributors: Samantha Tetef; Vikram Kashyap; William M. Holden; Alexandra Velian; Niranjan Govind; Gerald T. Seidler
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Near-Quantitative Predictions of the First-Shell Coordination Structure of Hydrated First-Row Transition Metal Ions Using K-Edge X-ray Absorption Near-Edge Spectroscopy

The Journal of Physical Chemistry Letters
2022-07-14 | Journal article
DOI: 10.1021/acs.jpclett.2c01532
Contributors: Soumen Ghosh; Harsh Agarwal; Mirza Galib; Ba Tran; Mahalingam Balasubramanian; Nirala Singh; John L. Fulton; Niranjan Govind
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Quantum time dynamics employing the Yang-Baxter equation for circuit compression

Physical Review A
2022-07-08 | Journal article
DOI: 10.1103/PhysRevA.106.012412
Contributors: Bo Peng; Sahil Gulania; Yuri Alexeev; Niranjan Govind
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Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals

Journal of Chemical Theory and Computation
2022-04-12 | Journal article
DOI: 10.1021/acs.jctc.2c00082
Contributors: Georgia Prokopiou; Michal Hartstein; Niranjan Govind; Leeor Kronik
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Proton Affinity Values of Fentanyl and Fentanyl Analogues Pertinent to Ambient Ionization and Detection

Journal of the American Society for Mass Spectrometry
2022-03-02 | Journal article
DOI: 10.1021/jasms.1c00320
Contributors: Elizabeth H. Denis; Jessica L. Bade; Ryan S. Renslow; Kelsey A. Morrison; Megan K. Nims; Niranjan Govind; Robert G. Ewing
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Manipulating valence and core electronic excitations of a transition-metal complex using UV/Vis and X-ray cavities

Chemical Science
2021 | Journal article
DOI: 10.1039/D1SC01774H
Contributors: Bing Gu; Stefano M. Cavaletto; Daniel R. Nascimento; Munira Khalil; Niranjan Govind; Shaul Mukamel
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Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy

Physical Chemistry Chemical Physics
2021 | Journal article
DOI: 10.1039/D1CP02903G
Contributors: Samantha Tetef; Niranjan Govind; Gerald T. Seidler
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Scalable Molecular GW Calculations: Valence and Core Spectra

Journal of Chemical Theory and Computation
2021-12-14 | Journal article
DOI: 10.1021/acs.jctc.1c00738
Contributors: Daniel Mejia-Rodriguez; Alexander Kunitsa; Edoardo Aprà; Niranjan Govind
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Spectral Signatures of Ultrafast Excited-State Intramolecular Proton Transfer from Computational Multi-edge Transient X-ray Absorption Spectroscopy

The Journal of Physical Chemistry Letters
2021-10-14 | Journal article
DOI: 10.1021/acs.jpclett.1c02483
Contributors: Caroline M. Loe; Chelsea Liekhus-Schmaltz; Niranjan Govind; Munira Khalil
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Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches

The Journal of Physical Chemistry A
2021-07-29 | Journal article
DOI: 10.1021/acs.jpca.1c03821
Contributors: Jonathan M. Waldrop; Theresa L. Windus; Niranjan Govind
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Resonant Stimulated X-ray Raman Spectroscopy of Mixed-Valence Manganese Complexes

The Journal of Physical Chemistry Letters
2021-07-01 | Journal article
DOI: 10.1021/acs.jpclett.1c01190
Contributors: Stefano M. Cavaletto; Daniel R. Nascimento; Yu Zhang; Niranjan Govind; Shaul Mukamel
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Mechanistic Investigation of Dimethylmercury Formation Mediated by a Sulfide Mineral Surface

The Journal of Physical Chemistry A
2021-06-24 | Journal article
DOI: 10.1021/acs.jpca.1c04014
Contributors: Peng Lian; Zhongyu Mou; Connor J. Cooper; Ryne C. Johnston; Scott C. Brooks; Baohua Gu; Niranjan Govind; Sofi Jonsson; Jerry M. Parks
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An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

Journal of Chemical Theory and Computation
2021-06-08 | Journal article
DOI: 10.1021/acs.jctc.1c00131
Contributors: Huajing Song; Victor M. Freixas; Sebastian Fernandez-Alberti; Alexander J. White; Yu Zhang; Shaul Mukamel; Niranjan Govind; Sergei Tretiak
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Ultrafast x-ray pump x-ray probe transient absorption spectroscopy: A computational study and proposed experiment probing core-valence electronic correlations in solvated complexes

The Journal of Chemical Physics
2021-06-07 | Journal article
DOI: 10.1063/5.0047381
Contributors: Chelsea E. Liekhus-Schmaltz; Phay J. Ho; Robert B. Weakly; Andrew Aquila; Robert W. Schoenlein; Munira Khalil; Niranjan Govind
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Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes Within a Simplified Time-Dependent Density Functional Theory Framework

Journal of Chemical Theory and Computation
2021-05-11 | Journal article
DOI: 10.1021/acs.jctc.1c00144
Contributors: Daniel R. Nascimento; Elisa Biasin; Benjamin I. Poulter; Munira Khalil; Dimosthenis Sokaras; Niranjan Govind
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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

Chemical Reviews
2021-04-28 | Journal article
DOI: 10.1021/acs.chemrev.0c00998
Contributors: Karol Kowalski; Raymond Bair; Nicholas P. Bauman; Jeffery S. Boschen; Eric J. Bylaska; Jeff Daily; Wibe A. de Jong; Thom Dunning, Jr.; Niranjan Govind; Robert J. Harrison et al.
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Surface Functionalization of Black Phosphorus with Nitrenes: Identification of P=N Bonds by Using Isotopic Labeling

Angewandte Chemie
2021-04-12 | Journal article
DOI: 10.1002/ange.202016033
Contributors: Kendahl L. Walz Mitra; Christine H. Chang; Michael P. Hanrahan; Jiaying Yang; Daniel Tofan; William M. Holden; Niranjan Govind; Gerald T. Seidler; Aaron J. Rossini; Alexandra Velian
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Surface Functionalization of Black Phosphorus with Nitrenes: Identification of P=N Bonds by Using Isotopic Labeling

Angewandte Chemie International Edition
2021-04-12 | Journal article
DOI: 10.1002/anie.202016033
Contributors: Kendahl L. Walz Mitra; Christine H. Chang; Michael P. Hanrahan; Jiaying Yang; Daniel Tofan; William M. Holden; Niranjan Govind; Gerald T. Seidler; Aaron J. Rossini; Alexandra Velian
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Crossref

iSPECTRON: A simulation interface for linear and nonlinear spectra with ab‐initio quantum chemistry software

Journal of Computational Chemistry
2021-04-05 | Journal article
DOI: 10.1002/jcc.26485
Contributors: Francesco Segatta; Artur Nenov; Daniel R. Nascimento; Niranjan Govind; Shaul Mukamel; Marco Garavelli
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Peer review (72 reviews for 9 publications/grants)

Review activity for ACS omega. (1)
Review activity for Analytical chemistry. (1)
Review activity for Chemistry of materials. (1)
Review activity for Inorganic chemistry. (2)
Review activity for Journal of chemical theory and computation : (31)
Review activity for Journal of physical chemistry. (4)
Review activity for Journal of the American Chemical Society. (5)
Review activity for The journal of physical chemistry letters. (18)
Review activity for The journal of physical chemistry. (9)
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