Pesquisa | BVS Doenças Infecciosas e Parasitárias

Teale, Andrew M; Helgaker, Trygve; Savin, Andreas; Adamo, Carlo; Aradi, Bálint; Arbuznikov, Alexei V; Ayers, Paul W; Baerends, Evert Jan; Barone, Vincenzo; Calaminici, Patrizia; Cancès, Eric; Carter, Emily A; Chattaraj, Pratim Kumar; Chermette, Henry; Ciofini, Ilaria; Crawford, T Daniel; De Proft, Frank; Dobson, John F; Draxl, Claudia; Frauenheim, Thomas; Fromager, Emmanuel; Fuentealba, Patricio; Gagliardi, Laura; Galli, Giulia; Gao, Jiali; Geerlings, Paul; Gidopoulos, Nikitas; Gill, Peter M W; Gori-Giorgi, Paola; Görling, Andreas; Gould, Tim; Grimme, Stefan; Gritsenko, Oleg; Jensen, Hans Jørgen Aagaard; Johnson, Erin R; Jones, Robert O; Kaupp, Martin; Köster, Andreas M; Kronik, Leeor; Krylov, Anna I; Kvaal, Simen; Laestadius, Andre; Levy, Mel; Lewin, Mathieu; Liu, Shubin; Loos, Pierre-François; Maitra, Neepa T; Neese, Frank; Perdew, John P; Pernal, Katarzyna.

Phys Chem Chem Phys ; 24(47): 28700-28781, 2022 Dec 07.

Artigo em Inglês | MEDLINE | ID: mdl-36269074

14.

On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors.

Pal, Ranita; Poddar, Arpita; Chattaraj, Pratim Kumar.

J Phys Chem A ; 126(39): 6801-6813, 2022 Oct 06.

Artigo em Inglês | MEDLINE | ID: mdl-36154006

15.

Controlling Tunneling Oscillation and Quantum Localization in an Asymmetric Double-Well Potential: A Bohmian Perspective.

Chakraborty, Bhrigu; Jha, Ruchi; Kar, Susmita; Chattaraj, Pratim Kumar.

J Phys Chem A ; 126(29): 4834-4847, 2022 Jul 28.

Artigo em Inglês | MEDLINE | ID: mdl-35834735

16.

Can the Fluxionality in Borospherene Influence the Confinement-Induced Bonding between Two Noble Gas Atoms?

Pal, Ranita; Chattaraj, Pratim Kumar.

Molecules ; 27(24)2022 Dec 08.

Artigo em Inglês | MEDLINE | ID: mdl-36557816

17.

Possible effects of fluxionality of a cavitand on its catalytic activity through confinement.

Pal, Ranita; Chattaraj, Pratim Kumar.

Phys Chem Chem Phys ; 23(30): 15817-15834, 2021 Aug 04.

Artigo em Inglês | MEDLINE | ID: mdl-34169304

18.

Substituent Effects on Electride Characteristics of Mg₂(Î·⁵-C₅H₅)₂: A Theoretical Study.

Das, Prasenjit; Chattaraj, Pratim Kumar.

J Phys Chem A ; 125(28): 6207-6220, 2021 Jul 22.

Artigo em Inglês | MEDLINE | ID: mdl-34254514

19.

Reactivity Dynamics.

Sarkar, Utpal; Chattaraj, Pratim Kumar.

J Phys Chem A ; 125(10): 2051-2060, 2021 Mar 18.

Artigo em Inglês | MEDLINE | ID: mdl-33566617

20.

XNgNSi (X = HCC, F; Ng = Kr, Xe, Rn): A New Class of Metastable Insertion Compounds Containing Ng-C/F and Ng-N Bonds and Possible Isomerization therein.

Jana, Gourhari; Pal, Ranita; Chattaraj, Pratim Kumar.

J Phys Chem A ; 125(49): 10514-10523, 2021 Dec 16.

Artigo em Inglês | MEDLINE | ID: mdl-34747606

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CO₂ reduction using aluminum hydride: Generation of in-situ frustrated Lewis pairs and small molecule activation therein.

Structure, stability, reactivity and bonding in noble gas compounds.

Bonobo Optimizer: A New Tool Toward the Global Optimization of Small Atomic Clusters.

Electrophilicity index revisited.

Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: A DFT approach.

Frustrated Lewis Pairs: Bonding, Reactivity, and Applications.

On the Nature of the Partial Covalent Bond between Noble Gas Elements and Noble Metal Atoms.

Impact of Static-Oriented Electric Fields on the Kinetics of Some Representative Suzuki-Miyaura and Metal-Cluster Mediated Reactions.

CSiGaAl₂ ^-/0 and CGeGaAl₂ ^-/0 having planar tetracoordinate carbon atoms in their global minimum energy structures.

Molecular Electrides: An In Silico Perspective.

CB₆Al^0/+: Planar hexacoordinate boron (phB) in the global minimum structure.

CSi_nGe_4-n²⁺ (n = 1-3): prospective systems containing planar tetracoordinate carbon (ptC).

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.