Anita Das
Anita Das
Assistant Professor, Rampurhat College
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Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended …
A Das, T Müller, F Plasser, H Lischka
The Journal of Physical Chemistry A 120 (9), 1625-1636, 2016
COLUMBUS, an ab initio electronic structure program
H Lischka, R Shepard, I Shavitt, R Pitzer, M Dallos, T Müller, PG Szalay, ...
Release, 2017
Renner–Teller intersections along the collinear axes of polyatomic molecules: as a case study
A Das, D Mukhopadhyay, S Adhikari, M Baer
The Journal of chemical physics 133 (8), 084107, 2010
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
H Lischka, R Shepard, T Müller, PG Szalay, RM Pitzer, AJA Aquino, ...
The journal of chemical physics 152 (13), 134110, 2020
Kinetics of the strain-promoted oxidation-controlled cycloalkyne-1, 2-quinone cycloaddition: experimental and theoretical studies
J Escorihuela, A Das, WJE Looijen, FL Van Delft, AJA Aquino, H Lischka, ...
The Journal of organic chemistry 83 (1), 244-252, 2018
Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons
AV Luzanov, F Plasser, A Das, H Lischka
The Journal of Chemical Physics 146 (6), 064106, 2017
Lithium doped tubular structure in LiB 20 and LiB 20−: a viable global minimum
W Liang, A Das, X Dong, Z Cui
Physical Chemistry Chemical Physics 20 (23), 16202-16208, 2018
Jahn–Teller Intersections Induced by Introduction of Bending in Linear Polyatomics: Study with HCNH, a Selected Molecular System
A Das, D Mukhopadhyay
The Journal of Physical Chemistry A 116 (7), 1774-1785, 2012
Dressed adiabatic and diabatic potentials to study conical intersections for F + H2
A Das, T Sahoo, D Mukhopadhyay, S Adhikari, M Baer
The Journal of Chemical Physics 136 (5), 054104, 2012
A tri-atomic Renner-Teller system entangled with Jahn-Teller conical intersections
A Csehi, A Bende, GJ Halász, Á Vibók, A Das, D Mukhopadhyay, M Baer
The Journal of Chemical Physics 138 (2), 024113, 2013
The adiabatic‐to‐diabatic transformation angle and the berry phase for coupled jahn–teller/renner–teller systems: The F+ H2 as a case study
A Das, D Mukhopadhyay, S Adhikari, M Baer
International Journal of Quantum Chemistry 112 (13), 2561-2570, 2012
Derivation of diabatic potentials for F+ H2 employing non-adiabatic coupling terms
A Das, D Mukhopadhyay, S Adhikari, M Baer
Chemical Physics Letters 517 (1-3), 92-97, 2011
Stable global tubular boron clusters in Na 2 B 18 and Na 2 B 18−
X Dong, A Das, W Liang, M Wang, Z Cui
RSC advances 9 (8), 4665-4670, 2019
The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster
H Lischka, M Barbatti, F Siddique, A Das, AJA Aquino
Chemical Physics 515, 472-479, 2018
Dressed Adiabatic and Diabatic Potentials To Study Topological Effects for F + H2
A Csehi, A Bende, GJ Halász, Á Vibók, A Das, D Mukhopadhyay, ...
The Journal of Physical Chemistry A 118 (33), 6361-6366, 2014
Jahn–Teller intersections involving excited states of the F+ H2 system: Identification and influence on the reaction system
A Das, D Mukhopadhyay
Chemical Physics 412, 51-57, 2013
Tuning the biradicaloid nature of polycyclic aromatic hydrocarbons: The effect of graphitic nitrogen doping in zethrenes
A Das, M Pinheiro Jr, FBC Machado, AJA Aquino, H Lischka
ChemPhysChem 19 (19), 2492-2499, 2018
Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor–Donor Substituents on the Biradical Character of the Polycyclic Aromatic …
A Das, T Muller, F Plasser, DB Krisiloff, EA Carter, H Lischka
Journal of chemical theory and computation 13 (6), 2612-2622, 2017
Single and double carbon vacancies in pyrene as first models for graphene defects: a survey of the chemical reactivity toward hydrogen
R Nieman, A Das, AJA Aquino, RG Amorim, FBC Machado, H Lischka
Chemical Physics 482, 346-354, 2017
Study of Nonadiabatic Effects in Low-Lying Electronic States of HCNH with Implication in Its Dissociation to HCN and HNC
A Das, D Mukhopadhyay
The Journal of Physical Chemistry A 117 (36), 8680-8690, 2013
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