David Semrouni

发表

Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.).

C. Cramer, J. Dognon, L. Gagliardi, 2013, Journal of chemical theory and computation.

Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part II. Temperature dependence.

G. Ohanessian, J. Parks, David Semrouni, 2013, The journal of physical chemistry. B.

Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations.

J. Dognon, G. Ohanessian, David Semrouni, 2014, Journal of chemical theory and computation.

Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures.

Tanya K. Ronson, C. Cramer, J. Clegg, 2014, Journal of the American Chemical Society.

Are Zr₆-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse.

J. Hupp, O. Farha, L. Gagliardi, 2014, Chemical communications.

Structure of sodiated polyglycines.

O. Balaj, G. Ohanessian, V. Steinmetz, 2012, Chemistry.

FOCUS: ION SPECTROSCOPY Structure of Sodiated Octa-Glycine: IRMPD Spectroscopy and Molecular Modeling

F. Calvo, O. Balaj, David Semrouni, 2011 .

Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling

F. Calvo, O. Balaj, G. Ohanessian, 2010, Journal of the American Society for Mass Spectrometry.

Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations.

K. Joshi, G. Ohanessian, David Semrouni, 2012, The journal of physical chemistry. B.

Assessment of density functionals for predicting the infrared spectrum of sodiated octa-glycine

J. Dognon, G. Ohanessian, David Semrouni, 2010 .

Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field.

G. Ohanessian, David Semrouni, C. Clavaguéra, 2010, Physical chemistry chemical physics : PCCP.

Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes - a case study of concentrated NaOH.

G. Schenter, A. Clark, S. Clark, 2019, Physical chemistry chemical physics : PCCP.

CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

B. Smit, Jihan Kim, Eric D. Bloch, 2014 .

CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

B. Smit, Jihan Kim, Eric D. Bloch, 2014 .

AMOEBA force field parameterization of the azabenzenes

C. Cramer, L. Gagliardi, David Semrouni, 2014, Theoretical Chemistry Accounts.

Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium Hydroxide-Aluminate Solutions.

E. Mamontov, G. Schenter, A. Clark, 2018, The journal of physical chemistry. B.

Are Zr₆-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse.

Michael J. Katz, J. Hupp, O. Farha, 2014, Chemical communications.

Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures.

Tanya K. Ronson, C. Cramer, J. Clegg, 2014, Journal of the American Chemical Society.