Works by Govind, Niranjan

Results: 16

A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise's Anion and Its Bromine and Iodine Analogues.

Published in:

Angewandte Chemie, 2012, v. 124, n. 26, p. 6462, doi. 10.1002/ange.201201959

By:

Hou, Gao-Lei;
Wen, Hui;
Lopata, Kenneth;
Zheng, Wei-Jun;
Kowalski, Karol;
Govind, Niranjan;
Wang, Xue-Bin;
Xantheas, Sotiris S.

Publication type:

Article

Titelbild: A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise's Anion and Its Bromine and Iodine Analogues (Angew. Chem. 26/2012).

Published in:

Angewandte Chemie, 2012, v. 124, n. 26, p. 6385, doi. 10.1002/ange.201203656

By:

Hou, Gao-Lei;
Wen, Hui;
Lopata, Kenneth;
Zheng, Wei-Jun;
Kowalski, Karol;
Govind, Niranjan;
Wang, Xue-Bin;
Xantheas, Sotiris S.

Publication type:

Article

Revealing core-valence interactions in solution with femtosecond X-ray pump X-ray probe spectroscopy.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39165-2

By:

Weakly, Robert B.;
Liekhus-Schmaltz, Chelsea E.;
Poulter, Benjamin I.;
Biasin, Elisa;
Alonso-Mori, Roberto;
Aquila, Andrew;
Boutet, Sébastien;
Fuller, Franklin D.;
Ho, Phay J.;
Kroll, Thomas;
Loe, Caroline M.;
Lutman, Alberto;
Zhu, Diling;
Bergmann, Uwe;
Schoenlein, Robert W.;
Govind, Niranjan;
Khalil, Munira

Publication type:

Article

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00587-7

By:

Yesiltepe, Yasemin;
Govind, Niranjan;
Metz, Thomas O.;
Renslow, Ryan S.

Publication type:

Article

An automated framework for NMR chemical shift calculations of small organic molecules.

Published in:

Journal of Cheminformatics, 2018, v. 10, n. 1, p. 1, doi. 10.1186/s13321-018-0305-8

By:

Yesiltepe, Yasemin;
Nuñez, Jamie R.;
Colby, Sean M.;
Thomas, Dennis G.;
Borkum, Mark I.;
Reardon, Patrick N.;
Washton, Nancy M.;
Metz, Thomas O.;
Teeguarden, Justin G.;
Govind, Niranjan;
Renslow, Ryan S.

Publication type:

Article

Surface Functionalization of Black Phosphorus with Nitrenes: Identification of P=N Bonds by Using Isotopic Labeling.

Published in:

Angewandte Chemie International Edition, 2021, v. 60, n. 16, p. 9127, doi. 10.1002/anie.202016033

By:

Walz Mitra, Kendahl L.;
Chang, Christine H.;
Hanrahan, Michael P.;
Yang, Jiaying;
Tofan, Daniel;
Holden, William M.;
Govind, Niranjan;
Seidler, Gerald T.;
Rossini, Aaron J.;
Velian, Alexandra

Publication type:

Article

VQE method: a short survey and recent developments.

Published in:

Materials Theory, 2022, v. 6, n. 1, p. 1, doi. 10.1186/s41313-021-00032-6

By:

Fedorov, Dmitry A.;
Peng, Bo;
Govind, Niranjan;
Alexeev, Yuri

Publication type:

Article

Substituent effects on the geometric and electronic properties of tetracyano- p -quinodimethane (TCNQ): a theoretical study.

Published in:

Molecular Simulation, 2013, v. 39, n. 5, p. 350, doi. 10.1080/08927022.2012.725205

By:

Rainbolt, James E.;
Padmaperuma, Asanga B.;
Govind, Niranjan;
Gaspar, Daniel J.

Publication type:

Article

Theoretical study of the mechanism behind the para-selective nitration of toluene in zeolite H-Beta.

Published in:

Molecular Simulation, 2008, v. 34, n. 10-15, p. 1025, doi. 10.1080/08927020802191958

By:

Andersen, Amity;
Govind, Niranjan;
Subramanian, Lalitha

Publication type:

Article

Cover Picture: A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise's Anion and Its Bromine and Iodine Analogues (Angew. Chem. Int. Ed. 26/2012).

Published in:

Angewandte Chemie International Edition, 2012, v. 51, n. 26, p. 6281, doi. 10.1002/anie.201203656

By:

Hou, Gao-Lei;
Wen, Hui;
Lopata, Kenneth;
Zheng, Wei-Jun;
Kowalski, Karol;
Govind, Niranjan;
Wang, Xue-Bin;
Xantheas, Sotiris S.

Publication type:

Article

A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise's Anion and Its Bromine and Iodine Analogues.

Published in:

Angewandte Chemie International Edition, 2012, v. 51, n. 26, p. 6356, doi. 10.1002/anie.201201959

By:

Hou, Gao-Lei;
Wen, Hui;
Lopata, Kenneth;
Zheng, Wei-Jun;
Kowalski, Karol;
Govind, Niranjan;
Wang, Xue-Bin;
Xantheas, Sotiris S.

Publication type:

Article

Simulating Cl K-edge X-ray absorption spectroscopy in MCl (M = U, Np, Pu) complexes and UOCl using time-dependent density functional theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1463-z

By:

Govind, Niranjan;
Jong, Wibe

Publication type:

Article

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

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 9, p. 644, doi. 10.1002/jcc.26485

By:

Segatta, Francesco;
Nenov, Artur;
Nascimento, Daniel R.;
Govind, Niranjan;
Mukamel, Shaul;
Garavelli, Marco

Publication type:

Article

Surface Functionalization of Black Phosphorus with Nitrenes: Identification of P=N Bonds by Using Isotopic Labeling.

Published in:

Angewandte Chemie, 2021, v. 133, n. 16, p. 9209, doi. 10.1002/ange.202016033

By:

Walz Mitra, Kendahl L.;
Chang, Christine H.;
Hanrahan, Michael P.;
Yang, Jiaying;
Tofan, Daniel;
Holden, William M.;
Govind, Niranjan;
Seidler, Gerald T.;
Rossini, Aaron J.;
Velian, Alexandra

Publication type:

Article

DFT study of methanol conversion to hydrocarbons in a zeolite catalyst.

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 467, doi. 10.1002/qua.10417

By:

Andzelm, Jan;
Govind, Niranjan;
Fitzgerald, George;
Maiti, Amitesh

Publication type:

Article

Projector‐Based Quantum Embedding Study of Iron Complexes.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 3, p. 1, doi. 10.1002/jcc.70043

By:

Waldrop, Jonathan M.;
Panyala, Ajay;
Mejia‐Rodriguez, Daniel;
Windus, Theresa L.;
Govind, Niranjan

Publication type:

Article