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- David A. Bardwell, Claire S. Adjiman, +38 authors Ilia K. Zhitkov
- Acta crystallographica. Section B, Structural…
- 2011

Following on from the success of the previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at the Cambridge Crystallographic Data Centre. A range of methodologies was used by the participating groups in order to evaluate the ability of the current computational… (More)

- Kelin Jose, Dilip Kumar Pratihar
- Robotics and Autonomous Systems
- 2016

- K V Jovan Jose, Nongnuch Artrith, Jörg Behler
- The Journal of chemical physics
- 2012

An accurate determination of the potential energy is the crucial step in computer simulations of chemical processes, but using electronic structure methods on-the-fly in molecular dynamics (MD) is computationally too demanding for many systems. Constructing more efficient interatomic potentials becomes intricate with increasing dimensionality of the… (More)

- K V Jovan Jose, Shridhar R Gadre
- The Journal of chemical physics
- 2008

An ab initio investigation on CO(2) homoclusters is done at MPWB1K6-31++G(2d) level of theory. Electrostatic guidelines are found to be useful for generating initial structures of (CO(2))(n) clusters. The ab initio minimum energy geometries of (CO(2))(n) with n=2-8 are T shaped, cyclic, trigonal pyramidal, tetragonal pyramidal, tetragonal bipyramidal,… (More)

- K V Jovan Jose, Krishnan Raghavachari
- Journal of chemical theory and computation
- 2015

Molecules-in-Molecules (MIM) is a general hybrid fragment-based extrapolation approach for calculating accurate total energies of large molecules, similar in spirit to the popular ONIOM methodology. In this work, the MIM model is extended for the precise evaluation of the energy gradients and infrared (IR) vibrational spectra of large molecules. The… (More)

- K V Jovan Jose, Krishnan Raghavachari
- Journal of chemical theory and computation
- 2017

We present an efficient implementation of the molecules-in-molecules (MIM) fragment-based quantum chemical method for the evaluation of NMR chemical shifts of large biomolecules. Density functional techniques have been employed in conjunction with large basis sets and including the effects of the solvent environment in these calculations. The MIM-NMR method… (More)

- K V Jovan Jose, Daniel Beckett, Krishnan Raghavachari
- Journal of chemical theory and computation
- 2015

We present the first implementation of the vibrational circular dichroism (VCD) spectrum of large molecules through the Molecules-in-Molecules (MIM) fragment-based method. An efficient projection of the relevant higher energy derivatives from smaller fragments to the parent molecule enables the extension of the MIM method for the evaluation of VCD spectra… (More)

- K V Jovan Jose, Shridhar R Gadre, K Sundararajan, K S Viswanathan
- The Journal of chemical physics
- 2007

Effect of nitrogen and argon matrices on the C-H asymmetric stretching and bending infrared frequencies of the acetylene molecule, C(2)H(2), has been studied by matrix isolation experiments as well as by calculations at MP2 level of theory. The complexes of C(2)H(2) in nitrogen and argon matrices, viz., C(2)H(2)(N(2))(m) (with m=2-8) and C(2)H(2)(Ar)(n)… (More)

- K V Jovan Jose, Krishnan Raghavachari
- Chirality
- 2016

The molecules-in-molecules (MIM) fragment-based method has recently been adapted to evaluate the chiroptical (vibrational circular dichroism [VCD] and Raman optical activity [ROA]) spectra of large molecules such as peptides. In the MIM-VCD and MIM-ROA methods, the relevant higher energy derivatives of the parent molecule are assembled from the… (More)

An algorithm based on molecular electrostatic potential (MESP) and molecular tailoring approach (MTA) for building energetically favorable molecular clusters is presented. This algorithm is tested on prototype (CO 2) n clusters with n ϭ 13, 20, and 25 to explore their structure, energetics, and properties. The most stable clusters in this series are seen to… (More)

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