Publications

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[ Author(Desc)] Title Type Year
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Iouchtchenko, D. ; Roy, P. - N. . Ground States Of Linear Rotor Chains Via The Density Matrix Renormalization Group. The Journal of chemical physics 2018, 148, 134115.
Iouchtchenko, D. ; Roy, P. - N. . Estimating Ground State Entanglement Entropy Using Path Integral Molecular Dynamics. In Recent Progress in Quantum Monte Carlo; American Chemical Society, 2016; pp. 145–154.
Islam, S. M. ; Havranek, B. ; Ibnat, Z. ; Roy, P. - N. . New Insights Into The Role Of Hydrogen Bonding In Furanoside Binding To Protein. The Journal of Physical Chemistry B 2020, 124, 1919–1927.
Islam, S. M. ; Roy, P. - N. . Performance Of The Scc-Dftb Model For Description Of Five-Membered Ring Carbohydrate Conformations: Comparison To Force Fields, High-Level Electronic Structure Methods, And Experiment. Journal of chemical theory and computation 2012, 8, 2412–2423.
Islam, S. M. ; Roy, P. - N. . Performance Of The Scc-Dftb Model For Description Of Five-Membered Ring Carbohydrate Conformations: Comparison To Force Fields, High-Level Electronic Structure Methods, And Experiment. Journal of chemical theory and computation 2012, 8, 2412–2423.
Islam, S. M. ; Roy, P. - N. . Performance Of The Scc-Dftb Model For Description Of Five-Membered Ring Carbohydrate Conformations: Comparison To Force Fields, High-Level Electronic Structure Methods, And Experiment. Journal of chemical theory and computation 2012, 8, 2412–2423.
Islam, S. M. ; Richards, M. R. ; Taha, H. A. ; Byrns, S. C. ; Lowary, T. L. ; Roy, P. - N. . Conformational Analysis Of Oligoarabinofuranosides: Overcoming Torsional Barriers With Umbrella Sampling. Journal of chemical theory and computation 2011, 7, 2989–3000.
Islam, S. M. ; Richards, M. R. ; Taha, H. A. ; Byrns, S. C. ; Lowary, T. L. ; Roy, P. - N. . Conformational Analysis Of Oligoarabinofuranosides: Overcoming Torsional Barriers With Umbrella Sampling. Journal of chemical theory and computation 2011, 7, 2989–3000.
Islam, S. M. ; Richards, M. R. ; Taha, H. A. ; Byrns, S. C. ; Lowary, T. L. ; Roy, P. - N. . Conformational Analysis Of Oligoarabinofuranosides: Overcoming Torsional Barriers With Umbrella Sampling. Journal of chemical theory and computation 2011, 7, 2989–3000.
Issack, B. B. ; Roy, P. - N. . Geometric Constraints In Semiclassical Initial Value Representation Calculations In Cartesian Coordinates: Excited States. The Journal of chemical physics 2007, 126, 024111.
Issack, B. B. ; Roy, P. - N. . Quantum Molecular Dynamics Of Hydrogen Bonded Complexes Of Rigid Molecules Using The Semiclassical Initial Value Representation In Cartesian Coordinates. The Journal of chemical physics 2007, 127, 054105.
Issack, B. B. ; Roy, P. - N. . Semiclassical Initial Value Representation Treatment Of A Hydrogen Bonded Complex Of Rigid Water Molecules From A Single Trajectory In Cartesian Coordinates. The Journal of chemical physics 2007, 127, 144306.
Issack, B. B. ; Roy, P. - N. . Geometric Constraints In Semiclassical Initial Value Representation Calculations In Cartesian Coordinates: Excited States. The Journal of chemical physics 2007, 126, 024111.
Issack, B. B. ; Roy, P. - N. . Quantum Molecular Dynamics Of Hydrogen Bonded Complexes Of Rigid Molecules Using The Semiclassical Initial Value Representation In Cartesian Coordinates. The Journal of chemical physics 2007, 127, 054105.
Issack, B. B. ; Roy, P. - N. . Semiclassical Initial Value Representation Treatment Of A Hydrogen Bonded Complex Of Rigid Water Molecules From A Single Trajectory In Cartesian Coordinates. The Journal of chemical physics 2007, 127, 144306.
Issack, B. B. ; Roy, P. - N. . Geometric Constraints In Semiclassical Initial Value Representation Calculations In Cartesian Coordinates: Excited States. The Journal of chemical physics 2007, 126, 024111.
Issack, B. B. ; Roy, P. - N. . Quantum Molecular Dynamics Of Hydrogen Bonded Complexes Of Rigid Molecules Using The Semiclassical Initial Value Representation In Cartesian Coordinates. The Journal of chemical physics 2007, 127, 054105.
Issack, B. B. ; Roy, P. - N. . Semiclassical Initial Value Representation Treatment Of A Hydrogen Bonded Complex Of Rigid Water Molecules From A Single Trajectory In Cartesian Coordinates. The Journal of chemical physics 2007, 127, 144306.
Issack, B. B. ; Roy, P. - N. . Geometric Constraints In Semiclassical Initial Value Representation Calculations In Cartesian Coordinates: Accurate Reduction In Zero-Point Energy. The Journal of chemical physics 2005, 123, 084103.
Issack, B. B. ; Roy, P. - N. . Geometric Constraints In Semiclassical Initial Value Representation Calculations In Cartesian Coordinates: Accurate Reduction In Zero-Point Energy. The Journal of chemical physics 2005, 123, 084103.

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