Saumitra Saha

Application of sampling theory in modelling of continuum processes: photoionization cross-sections of atoms

A Kozlov, S Saha, HM Quiney

Journal article  |  2017  |  Journal of Physics B: Atomic, Molecular and Optical Physics

Solvent effects on the excited state characteristics of adenine-thymine base pairs

S Saha, HM Quiney

Journal article  |  2017  |  RSC Advances

Temperature dependent lattice misfit and coherency of Al3X (X = Sc, Zr, Ti and Nb) particles in an Al matrix

Saumitra Saha, TZ Todorova, JW Zwanziger

Journal article  |  2015  |  Acta Materialia

The effect of the aliphatic carboxylate linkers on the electronic structures, chemical bonding and optical properties of the uranium-based metal-organic frameworks

Saumitra Saha, Udo Becker

Journal article  |  2015  |  RSC Advances

Elastic properties of ternary (Al-x,Mg1-x)Sc random alloys from first principles methods

Saumitra Saha, JW Zwanziger

Journal article  |  2014  |  Journal of Alloys and Compounds

Ab initio modeling of Np incorporation in uranium-based metal organic frameworks

Saumitra Saha, Udo Becker

Conference Proceedings  |  2014  |  ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

First-principles molecular dynamics modeling of the molten fluoride salt with Cr solute

HO Nam, A Bengtson, K Vortler, S Saha, R Sakidja, D Morgan

Journal article  |  2014  |  Journal of Nuclear Materials

First-principles molecular dynamics modeling of the LiCl-KCl molten salt system

Amelia Bengtson, Hyo On Nam, Saumitra Saha, Ridwan Sakidja, Dane Morgan

Journal article  |  2014  |  Computational Materials Science

Effect of anomalous compressibility on Fe diffusion in ferropericlase throughout the spin crossover in the lower mantle

Saumitra Saha, Amelia Bengtson, Dane Morgan

Journal article  |  2013  |  Earth and Planetary Science Letters

Diffusion of transition metals in periclase by experiment and first-principles, with implications for core-mantle equilibration during metal percolation

Katherine L Crispin, Saumitra Saha, Dane Morgan, James A Van Orman

Journal article  |  2012  |  Earth and Planetary Science Letters

Effect of positron-atom interactions on the annihilation gamma spectra of molecules

DG Green, S Saha, F Wang, GF Gribakin, CM Surko

Journal article  |  2012  |  New Journal of Physics

Effects of spin transition on iron diffusion in ferropericlase

Dane Morgan, Saumitra Saha, Amelia Bengtson, Katherine L Crispin, James A Van Orman

Conference Proceedings  |  2012  |  ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

Effects of spin transition on diffusion of Fe2 in ferropericlase in Earth's lower mantle

Saumitra Saha, Amelia Bengtson, Katherine L Crispin, James A Van Orman, Dane Morgan

Journal article  |  2011  |  Physical Review B

Calculation of Gamma Spectra for Positron Annihilation on Molecules

DG Green, S Saha, F Wang, GF Gribakin, CM Surko

Journal article  |  2011  |  Materials Science Forum

Density Functional Study on Core Ionization Spectra of Cytidine and Its Fragments

Alexander Thompson, Saumitra Saha, Feng Wang, Takashi Tsuchimochi, Ayako Nakata, Yutaka Imamura, Hiromi Nakai

Journal article  |  2009  |  Bulletin of the Chemical Society of Japan

N-K spectra of adenine amino tautomers

S Saha, F Wang

Journal article  |  2009  |  Journal of Physics: Conference Series

The attachment of amino fragment to purine: inner-shell structures and spectra

Saumitra Saha, Feng Wang, Janay B MacNaughton, Alex Moewes, Denalo P Chong

Journal article  |  2008  |  Journal of Synchrotron Radiation

An (e,2e) coincidence study of formic acid monomer and dimer

KL Nixon, WD Lawrance, DB Jones, P Euripidies, S Saha, F Wang, MJ Brunger

Journal article  |  2008  |  Chemical Physics Letters

Intramolecular proton transfer in adenine imino tautomers

S Saha, F Wang, MJ Brunger

Journal article  |  2006  |  Molecular Simulation

An experimental and theoretical study into the valence electronic structure of bicyclo[2.2.1]hepta-2,5-dione

DB Jones, MA Bolorizadeh, MJ Brunger, S Saha, F Wang, R Gleiter, J Bueber, DA Winkler

Journal article  |  2006  |  Journal of Physics B: Atomic, Molecular and Optical Physics

Adenine tautomers: Relative stabilities, ionization energies, and mismatch with cytosine

CF Guerra, FM Bickelhaupt, S Saha, F Wang

Journal article  |  2006  |  The Journal of Physical Chemistry A

Outer valence orbital response to proton positions in prototropic tautomers of adenine

S Saha, F Wang, CF Guerra, FM Bickelhaupt

Journal article  |  2006  |  Journal of Computational Methods in Sciences and Engineering

Coexistence of 1,3-butadiene conformers in ionization energies and Dyson orbitals

S Saha, F Wang, CT Falzon, MJ Brunger

Journal article  |  2005  |  The Journal of Chemical Physics

Alternative models of passive state of metals. Part III: Comparison of different models

YA Popov, S Saha, A Stephen

Journal article  |  2001  |  Protection of Metals

An analysis of the basic principles of systematization of the modern models of metal passivation

YA Popov, S Sakha

Journal article  |  2001  |  RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY

A kinetic model of the electrode formation of a protective salt layer

YA Popov, DV Sherstyuk, SN Sidorenko, S Sakha

Journal article  |  2000  |  Protection of Metals

Alternative models of passive state of metals: II. Development of K. Vetter's model

YA Popov, S Sakha, S Mukhammed

Journal article  |  2000  |  Protection of Metals

Activation-passivation transition for the anodic dissolution of metals

YA Popov, S Sakha

Journal article  |  2000  |  RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY

Kinetics of crystallization of passivation layers on the surface of metals

YA Popov, S Sakha

Journal article  |  2000  |  RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY

A theory of the active dissolution of alloys

YA Popov, S Mouhammad, S Saha

Journal article  |  2000  |  Protection of Metals

Alternative models of the passive state of metals. I. Basic concepts

YA Popov, S Saha, S Mouhammad

Journal article  |  2000  |  Protection of Metals

Peculiarities of metal passivation .1. Prepassive range

YA Popov, SN Sidorenko, S Sakha

Journal article  |  1997  |  PROTECTION OF METALS