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Journal Articles

Electronic structure simulations in the cloud computing environment

J. Chem. Phys. 161, 150902 (2024)

https://doi.org/10.1063/5.0226437

Published: October 2024

View articletitled, Electronic structure simulations in the cloud computing environment

Journal Articles

Ultrafast x-ray pump x-ray probe transient absorption spectroscopy: A computational study and proposed experiment probing core-valence electronic correlations in solvated complexes

Chelsea E. Liekhus-Schmaltz, Phay J. Ho, Robert B. Weakly, Andrew Aquila, Robert W. Schoenlein, Munira Khalil, Niranjan Govind

J. Chem. Phys. 154, 214107 (2021)

https://doi.org/10.1063/5.0047381

Published: June 2021

View articletitled, Ultrafast x-ray pump x-ray probe transient absorption spectroscopy: A computational study and proposed experiment probing core-valence electronic correlations in solvated complexes

Includes: Supplementary data

Journal Articles

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

Yu Zhang, Uwe Bergmann, Robert Schoenlein, Munira Khalil, Niranjan Govind

J. Chem. Phys. 151, 144114 (2019)

https://doi.org/10.1063/1.5111141

Published: October 2019

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

Includes: Supplementary data

Journal Articles

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

Anne Marie March, Gilles Doumy, Amity Andersen, Andre Al Haddad, Yoshiaki Kumagai, Ming-Feng Tu, Joohee Bang, Christoph Bostedt, Jens Uhlig, Daniel R. Nascimento, Tadesse A. Assefa, Zoltán Németh, György Vankó, Wojciech Gawelda, Niranjan Govind, Linda Young

J. Chem. Phys. 151, 144306 (2019)

https://doi.org/10.1063/1.5117318

Published: October 2019

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

Includes: Supplementary data

Journal Articles

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

Soumen Ghosh, Jason C. Asher, Laura Gagliardi, Christopher J. Cramer, Niranjan Govind

J. Chem. Phys. 150, 104103 (2019)

https://doi.org/10.1063/1.5061746

Published: March 2019

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

Includes: Supplementary data

Journal Articles

Magnetic-Bottle and velocity-map imaging photoelectron spectroscopy of APS⁻ (A=C₁₄H₁₀ or anthracene): Electron structure, spin-orbit coupling of APS^•, and dipole-bound state of APS⁻

Qin-qin Yuan, Zheng Yang, Ren-zhong Li, Wesley J. Transue, Zhi-peng Li, Ling Jiang, Niranjan Govind, Christopher C. Cummins, Xue-Bin Wang

Chin. J. Chem. Phys. 31, 463–470 (2018)

https://doi.org/10.1063/1674-0068/31/cjcp1805114

Published: August 2018

View articletitled, Magnetic-Bottle and velocity-map imaging photoelectron spectroscopy of APS− (A=C14H10 or anthracene): Electron structure, spin-orbit coupling of APS•, and dipole-bound state of APS−

Includes: Supplementary data

Journal Articles

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

Jianqing Qi, Niranjan Govind, M. P. Anantram

J. Chem. Phys. 143, 094306 (2015)

https://doi.org/10.1063/1.4929909

Published: September 2015

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

Journal Articles

Reliable modeling of the electronic spectra of realistic uranium complexes

Paweł Tecmer, Niranjan Govind, Karol Kowalski, Wibe A. de Jong, Lucas Visscher

J. Chem. Phys. 139, 034301 (2013)

https://doi.org/10.1063/1.4812360

Published: July 2013

View articletitled, Reliable modeling of the electronic spectra of realistic uranium complexes

Journal Articles

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

Yu Zhang, Jason D. Biggs, Daniel Healion, Niranjan Govind, Shaul Mukamel

J. Chem. Phys. 137, 194306 (2012)

https://doi.org/10.1063/1.4766356

Published: November 2012

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

Journal Articles

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

Jiří Brabec, Kiran Bhaskaran-Nair, Niranjan Govind, Jiří Pittner, Karol Kowalski

J. Chem. Phys. 137, 171101 (2012)

https://doi.org/10.1063/1.4764355

Published: November 2012

View articletitled, Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

Journal Articles

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

Randa Reslan, Kenneth Lopata, Christopher Arntsen, Niranjan Govind, Daniel Neuhauser

J. Chem. Phys. 137, 22A502 (2012)

https://doi.org/10.1063/1.4729047

Published: July 2012

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

Journal Articles

Photoelectron spectroscopy of higher bromine and iodine oxide anions: Electron affinities and electronic structures of BrO_2,3 and IO_2–4 radicals

Hui Wen, Gao-Lei Hou, Wei Huang, Niranjan Govind, Xue-Bin Wang

J. Chem. Phys. 135, 184309 (2011)

https://doi.org/10.1063/1.3658858

Published: November 2011

View articletitled, Photoelectron spectroscopy of higher bromine and iodine oxide anions: Electron affinities and electronic structures of BrO2,3 and IO2–4 radicals

Journal Articles

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

Karol Kowalski, Sriram Krishnamoorthy, Oreste Villa, Jeff R. Hammond, Niranjan Govind

J. Chem. Phys. 132, 154103 (2010)

https://doi.org/10.1063/1.3385315

Published: April 2010

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

Journal Articles

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

Jeff R. Hammond, Niranjan Govind, Karol Kowalski, Jochen Autschbach, Sotiris S. Xantheas

J. Chem. Phys. 131, 214103 (2009)

https://doi.org/10.1063/1.3263604

Published: December 2009

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

Journal Articles

Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle

Shubin Liu, Niranjan Govind, Lee G. Pedersen

J. Chem. Phys. 129, 094104 (2008)

https://doi.org/10.1063/1.2976767

Published: September 2008

View articletitled, Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle

Journal Articles

Effect of surface phosphorus on the oxidative dehydrogenation of ethane: A first-principles investigation

Amitesh Maiti, Niranjan Govind, Paul Kung, Dominic King-Smith, James E. Miller, Conrad Zhang, George Whitwell

J. Chem. Phys. 117, 8080–8088 (2002)

https://doi.org/10.1063/1.1510122

Published: November 2002

View articletitled, Effect of surface phosphorus on the oxidative dehydrogenation of ethane: A first-principles investigation

Journal Articles

Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

Thorsten Klüner, Niranjan Govind, Yan Alexander Wang, Emily A. Carter

J. Chem. Phys. 116, 42–54 (2002)

https://doi.org/10.1063/1.1420748

Published: January 2002

View articletitled, Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

Journal Articles

Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems

Niranjan Govind, Yan Alexander Wang, Emily A. Carter

J. Chem. Phys. 110, 7677–7688 (1999)

https://doi.org/10.1063/1.478679

Published: April 1999

View articletitled, Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems

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Electronic structure simulations in the cloud computing environment

Ultrafast x-ray pump x-ray probe transient absorption spectroscopy: A computational study and proposed experiment probing core-valence electronic correlations in solvated complexes

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

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

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

Magnetic-Bottle and velocity-map imaging photoelectron spectroscopy of APS⁻ (A=C₁₄H₁₀ or anthracene): Electron structure, spin-orbit coupling of APS^•, and dipole-bound state of APS⁻

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

Reliable modeling of the electronic spectra of realistic uranium complexes

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

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

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

Photoelectron spectroscopy of higher bromine and iodine oxide anions: Electron affinities and electronic structures of BrO_2,3 and IO_2–4 radicals

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

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

Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle

Effect of surface phosphorus on the oxidative dehydrogenation of ethane: A first-principles investigation

Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems

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