Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Kaushik Nanda"'
Publikováno v:
Journal of Chemical Theory and Computation. 18:6189-6202
Calculations of first-order response wave functions in the X-ray regime often diverge within correlated frameworks such as equation-of-motion coupled-cluster singles and doubles (EOM-CCSD), a consequence of the coupling with the valence ionization co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::72c1514f67c6d9af01b0814e91dd8b96
https://doi.org/10.1021/acs.jctc.2c00541
https://doi.org/10.1021/acs.jctc.2c00541
Publikováno v:
Journal of chemical theory and computation. 18(3)
We present several strategies for computing electronic circular dichroism (CD) spectra across different frequency ranges at the equation-of-motion coupled-cluster singles and doubles level of theory. CD spectra of both ground and electronically excit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::93a4128813c75f3d92832480161954cc
https://pubmed.ncbi.nlm.nih.gov/35187935
https://pubmed.ncbi.nlm.nih.gov/35187935
This computational study characterizes charge-transfer-to-solvent (CTTS) states of aqueous thiocyanate anion using equation-of-motion coupled-cluster methods combined with electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) scheme.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b286f62505257fb0af21b6c1d7ea926
Publikováno v:
Journal of Student Research. 10
The past century has seen extensive research on the connection between mental illnesses and eating disorders. In this paper, we review the connection between depression and two common eating disorders, anorexia nervosa and bulimia. We highlight these
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cc5e6c8a2c384c700f9416a0172e0964
https://doi.org/10.47611/jsrhs.v10i4.2159
https://doi.org/10.47611/jsrhs.v10i4.2159
Publikováno v:
ISIE
This paper presents the design and development of an innovative industrial automation device named as “Portable Supervisory Unit and Programmable Automation Control (PUSP AC)” which works as a RTU (Remote Terminal Unit) and also as a PAC (Program
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cfebf5c2d35c35cde107705e3e85bd6d
https://doi.org/10.1109/isie45552.2021.9576422
https://doi.org/10.1109/isie45552.2021.9576422
Autor:
Kaushik Nanda, Anna Krylov
We present an approach for obtaining a molecular orbital picture of the first dipole hyperpolarizability from correlated many-body electronic structure methods. Ab initio calculations of β rely on quadratic response theory, whichrecasts the sum-over
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::122cc662513420e85541724b5e41d731
https://doi.org/10.26434/chemrxiv.14140625
https://doi.org/10.26434/chemrxiv.14140625
Autor:
Anna Krylov, Kaushik Nanda
Damped response theory calculations within the higher-level coupled cluster methods such as EOM-CCSD are typically divergent in the X-ray regime due to the coupling of response states with the valence ionization continuum. We provide a novel strategy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b62dd358d7117302fce3248e4375357
https://doi.org/10.26434/chemrxiv.12611438
https://doi.org/10.26434/chemrxiv.12611438
Autor:
Anna I. Krylov, Kaushik Nanda
Ab initio calculations of resonant inelastic X-ray scattering (RIXS) rely on the damped response theory, which prevents the divergence of response solutions in the resonant regime. Within the damped response theory formalism, RIXS moments are express
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d1a31006661ce84ef3ec9dec73b82ca
https://doi.org/10.26434/chemrxiv.12102456
https://doi.org/10.26434/chemrxiv.12102456
We present a novel approach for computing resonant inelastic X-ray scattering (RIXS) cross sections within the equation-of-motion coupled-cluster (EOM-CC) framework. The approach is based on recasting the sum-over-state expressions for RIXS moments i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76ed4b63b7d2f50a5dbde20edc85ebd0
https://doi.org/10.26434/chemrxiv.9598715.v1
https://doi.org/10.26434/chemrxiv.9598715.v1
Autor:
Kaushik Nanda, Anna Krylov
Solvent can significantly affect nonlinear optical properties of solvated chromophores. We report an extension of a hybrid polarizable embedding method incorporating solvent effects in the electronic structure calculations of two-photon absorp-tion (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65ea63a3ad65b853dd8ea87ff3e635f9
https://doi.org/10.26434/chemrxiv.7044389
https://doi.org/10.26434/chemrxiv.7044389