Deformed transition‐state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime von Carvalho‐Silva, Valter H., Aquilanti, Vincenzo, de Oliveira, Heibbe C. B., Mundim, Kleber C.

Volltext

Stereodynamical Origin of Anti-Arrhenius Kinetics: Negative Activation Energy and Roaming for a Four-Atom Reaction von Coutinho, Nayara D, Silva, Valter H. C, de Oliveira, Heibbe C. B, Camargo, Ademir J, Mundim, Kleber C, Aquilanti, Vincenzo

Volltext

"Transitivity": A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena von Machado, Hugo G, Sanches-Neto, Flávio O, Coutinho, Nayara D, Mundim, Kleber C, Palazzetti, Federico, Carvalho-Silva, Valter H

Volltext

Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born–Oppenheimer Molecular Dynamics for OH + HBr von Coutinho, Nayara D, Aquilanti, Vincenzo, Silva, Valter H. C, Camargo, Ademir J, Mundim, Kleber C, de Oliveira, Heibbe C. B

Volltext

Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)n molecular aggregates von A. Morais, Sara. F. de, Mundim, Kleber C., Ferreira, Daví A. C.

Volltext

From statistical thermodynamics to molecular kinetics: the change, the chance and the choice von Aquilanti, Vincenzo, Borges, Ernesto P., Coutinho, Nayara D., Mundim, Kleber C., Carvalho-Silva, Valter H.

Volltext

A model for diffusive systems: Beyond the Arrhenius mechanism von Rosa, A.C.P., Vaveliuk, Pablo, Mundim, Kleber C., Moret, M.A.

Volltext

An alternative interpretation of the ultracold methylhydroxycarbene rearrangement mechanism: cooperative effects von Morais, Sara F. de A, Mundim, Kleber C, Ferreira, Daví A. C

Volltext

Alternative Approach to Calculate Two-Center Overlap Matrix through Deformed Exponential Function von Rangel, Fernando C, Mamiya, Arthur A, de Oliveira, Heibbe C. B, Vieira, Fernando M. C, Mundim, Kleber C

Volltext

Temperature coefficient (Q10) and its applications in biological systems: Beyond the Arrhenius theory von Mundim, Kleber C., Baraldi, Solange, Machado, Hugo G., Vieira, Fernando M.C.

Volltext

Calculation of DFT molecular properties using the q -Integral method von Rangel, Fernando C., de Oliveira, Heibbe C.B., Montel, Adão L.B., Mundim, Kleber C.

Volltext

Use of generalized exponential function to build three-dimensional reactive surfaces von Salviano, Lucas R., Esteves, Cristiano S., de Oliveira, Heibbe C.B., Mundim, Kleber C., Ribeiro, Luciano, Gargano, Ricardo

Volltext

Uniform description of non-Arrhenius temperature dependence of reaction rates, and a heuristic criterion for quantum tunneling vs classical non-extensive distribution von Silva, Valter H.C., Aquilanti, Vincenzo, de Oliveira, Heibbe C.B., Mundim, Kleber C.

Volltext

Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)nmolecular aggregates von A. Morais, Sara. F. de, Mundim, Kleber C., Ferreira, Davi A. C.

Volltext

Simulations of decohesion and slip of the Σ3(111) grain boundary in tungsten with non-empirically derived interatomic potentials: the influence of boron interstitials von DORFMAN, Simon, LIUBICH, Vlad, FUKS, David, MUNDIM, Kleber C

Volltext

Multicenter Bond Index: Grassmann Algebra and N-Order Density Functional von Mundim, Kleber C, Giambiagi, Mario, de Giambiagi, Myriam S

Volltext

Fitting potential energy surface for reactive scattering dynamics through generalized simulated annealing von Vilela, Alessandra F.A., Soares Neto, J.J., Mundim, Kleber C., Mundim, Maria Suely P., Gargano, Ricardo

Volltext

The Na + HF reactive probabilities calculations using two different potential energy surfaces von Espinola López, L.E., Gargano, Ricardo, Mundim, Kleber C., Soares Neto, J.J.

Volltext

Simulations of initial stages of boron deposition on (1 1 0) tungsten surface von Dorfman, Simon, Braga, Ronan R., Mundim, Kleber C., Fuks, David

Volltext

Non-empirical study of the sliding process in the Σ3(111) grain boundary in tungsten von DORFMAN, Simon, FUKS, David, MALBOUISSON, Luiz A. C, MUNDIM, Kleber C

Volltext