biblio
“Introduction to the density matrix renormalization group ansatz in quantum chemistry”, Frontiers in Quantum Systems in Chemistry and Physics, vol. 18, pp. 49-65, 2008.
, “Orbital optimization in the density matrix renormalization group, with applications to polyenes and ss-carotene”, Journal of Chemical Physics, vol. 128, no. 14, 2008.
, “Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations”, International Journal of Quantum Chemistry, vol. 109, no. 10, pp. 2178-2190, 2009.
, “Study of cumulant approximations to n-electron valence multireference perturbation theory”, Journal of Chemical Physics, vol. 130, no. 19, p. Article Number: 194107, 2009.
, “Non-covalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers”, Journal of Physical Chemistry A, vol. 114, no. 48, 2010.
, “Correction to what drives the redox properties of model green fluorescence protein chromophores?”, Journal of Physical Chemistry Letters, vol. 2, no. 21, pp. 2695–2695, 2011.
, “Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk”, Journal of Physical Chemistry A, vol. 115, no. 23, pp. 6028-6038, 2011.
, “What drives the redox properties of model green fluorescence protein chromophores?”, Journal of Physical Chemistry Letters, vol. 2, no. 21, 2011.
, “First-principle protocol for calculating ionization energies and redox potentials of solvatedmolecules and ions: theory and application to aqueous phenol and phenolate”, Journal of Physical Chemistry B, vol. 116, no. 24, pp. 7269-7280, 2012.
, “Toward understanding the redox properties of model chromophores from the greenfluorescent protein family: an interplay between conjugation, resonance stabilization, and solvent effects”, Journal of Physical Chemistry B, vol. 116, no. 41, pp. 12398-12405, 2012.
, “VUV Photoionization and Ab initio determination of the ionization energy of a gas-phasesugar (deoxyribose)”, Journal of Physical , vol. 3, no. 1, pp. 97-101, 2012.
, “Effective fragment potential method in Q-CHEM: a guide for users and developers”, Journal of Computational Chemistry, vol. 34, no. 12, pp. 1060-1070, 2013.
, “Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods”, Journal of Chemical Physics, vol. 139, no. 12, p. 124116, 2013.
, “Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes”, Physical Chemistry Chemical Physics, vol. 16, no. 46, pp. 25247-25250, 2014.
, “Ionization-induced tautomerization in cytosine and effect of solvation”, Journal of Physical Chemistry A, vol. 118, no. 28, pp. 5323-5332, 2014.
, “Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method”, Journal of Chemical Physics, vol. 140, no. 9, p. 094101, 2014.
, “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package”, Molecular Physics, vol. 113, no. 2, pp. 184-215, 2015.
, “Feasibility of ionization-mediated pathway for ultraviolet-induced melanin damage”, Journal of Physical Chemistry B, vol. 119, no. 42, pp. 13288-13293, 2015.
, “Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods”, Physical Chemistry Chemical Physics, vol. 17, no. 15, pp. 9849-9856, 2015.
, “Spectroscopic and ab initio investigation of 2,6-difluorophenylacetylene-amine complexes: coexistence of C-H center dot center dot center dot N and lone-pair center dot center dot center dot pi complexes and intermolecular coulombic decay”, Physical Chemistry Chemical Physics, vol. 17, no. 1, pp. 434-443, 2015.
, “Effect of sequence on the ionization of guanine in DNA”, Physical Chemistry Chemical Physics, vol. 18, no. 9, pp. 6526-6533, 2016.
, “Effect of solvation on electron detachment and excitation energies of a green fluorescent protein chromophore variant”, Journal of Physical Chemistry B, vol. 120, no. 19, pp. 4410-4420, 2016.
, “Effects of the benzoxazole group on green fluorescent protein chromophore crystal structure and solid state photophysics”, Journal of Materials Chemistry C, vol. 4, no. 14, pp. 2793-2801, 2016.
, “Extension of the effective fragment potential method to macromolecules”, Journal of Physical Chemistry B, vol. 120, no. 27, pp. 6562-6574, 2016.
, “Theoretical study of the ground and excited state tautomersim in curcumin using DFT based methods”, Abstracts of Papers of the American Chemical Society, vol. 252, 2016.
, “Electrostatic origin of the red solvatochromic shift of DFHBDI in RNA spinach”, Journal of Physical Chemistry B, vol. 121, no. 18, pp. 4790-4798, 2017.
, “Hybrid equation-of-motion coupled-cluster/effective fragment potential method: a route toward understanding photoprocesses in the condensed phase”, Journal of Physical Chemistry A, vol. 121, no. 4, pp. 741-752, 2017.
, “Interaction energy driven biased sampling technique: a faster route to ionization spectra in condensed phase”, Journal of Computational Chemistry, vol. 38, no. 36, pp. 2248-2257, 2017.
, “Multiscale modelling: hybrid quantum mechanics/molecular mechanics as an example and some recent developments”, Current Science, vol. 112 , no. 7 , pp. 1455-1462, 2017.
, “Nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations”, Physical chemistry Chemical physics, vol. 19, no. 35, pp. 24179-24187, 2017.
, “Unprecedented solvent induced inter-conversion between monomeric and dimeric silylene-zinc iodide adducts”, Dalton Transaction , vol. 46, no. 34, 2017.
, “Machine learning prediction of interaction energies in rigid water clusters”, Physical Chemistry Chemical Physics , vol. 20, no. 35, pp. 22987-22996, 2018.
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