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AuthorTitleYearJournal/ProceedingsReftypeDOI/URL
Genova, A., Ceresoli, D., Krishtal, A., Andreussi, O., DiStasio Jr., RobertA.. and Pavanello, M. eQE --- A Densitiy Functional Embedding Theory Code For The Condensed Phase 2017 Int. J. Quantum Chem.
Vol. 117, pp. e25401 
article DOI  
Harrell, J., Acikgoz, M., Sasson, H.L., Visoly-Fisher, I., Genova, A. and Pavanello, M. Models of Surface Morphology and Electronic Structure of Indium Oxide and Indium Tin Oxide for Several Surface Hydroxylation Levels 2017 J. Phys. Chem. C
Just Accepted 
article DOI  
Sudheer Kumar, P., Genova, A. and Pavanello, M. Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water 2017 J. Phys. Chem. Lett.
Vol. 8(20), pp. 5077-5083 
article DOI  
Zhao, J., Huang, R., Ramos, P., Yue, Y., Wu, Q., Pavanello, M., Zhou, J., Kuai, X., Gao, L., He, H. and Wang, Y. Structural Transformation of Li-Excess Cathode Materials via Facile Preparation and Assembly of Sonication-Induced Colloidal Nanocrystals for Enhanced Lithium Storage Performance 2017 ACS Applied Materials & Interfaces
Vol. 9(36), pp. 31181-31191 
article DOI  
Genova, A., Ceresoli, D. and Pavanello, M. Avoiding Fractional Electrons in Subsystem DFT Based Ab-Initio Molecular Dynamics Yields Accurate Models For Liquid Water and Solvated OH Radical 2016 J. Chem. Phys.
Vol. 144, pp. 234105 
article DOI URL 
Hernández-Fernández, F., Pavanello, M. and Visscher, L. Effect of metallation, substituents and inter/intra-molecular polarization on electronic couplings for hole transport in stacked porphyrin dyads 2016 Phys. Chem. Chem. Phys.
Vol. 18, pp. 21122-21132 
article DOI URL 
Krishtal, A. and Pavanello, M. Revealing Electronic Open Quantum Systems with Subsystem TDDFT 2016 J. Chem. Phys.
Vol. 144, pp. 124118 
article DOI  
Ramos, P., Mankarious, M. and Pavanello, M. A Critical Look at Methods for Calculating Charge Transfer Couplings Fast and Accurately 2016 Practical Aspects in Computational Chemistry IV  incollection DOI URL 
Ramos, P. and Pavanello, M. Constrained Subsystem Density-Functional Theory 2016 Phys. Chem. Chem. Phys.
Vol. 18, pp. 21172 
article DOI  
Genova, A. and Pavanello, M. Exploiting the Locality of Subsystem Density Functional Theory: Efficient Sampling of the Brillouin Zone 2015 J. Phys.: Condens. Matter
Vol. 27, pp. 495501 
article DOI  
Krishtal, A., Sinha, D., Genova, A. and Pavanello, M. Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions 2015 J. Phys.: Condens. Matter
Vol. 27, pp. 183202 
article URL 
Krishtal, A., Ceresoli, D. and Pavanello, M. Subsystem Real-Time Time Dependent Density Functional Theory 2015 J. Chem. Phys.
Vol. 142, pp. 154116 
article URL 
Ramos, P. and Pavanello, M. Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions 2015 J. Phys. Chem. B
Vol. 119, pp. 7541-7557 
article URL 
Sinha, D. and Pavanello, M. Exact Kinetic Energy Enables Accurate Evaluation of Weak Interactions by the FDE-vdW Method 2015 J. Chem. Phys.
Vol. 143, pp. 084120 
article DOI URL 
Genova, A., Ceresoli, D. and Pavanello, M. Periodic Subsystem Density-Functional Theory 2014 J. Chem. Phys.
Vol. 141, pp. 174101 
article DOI URL 
Kevorkyants, R., Eshuis, H. and Pavanello, M. FDE-vdW: A van der Waals Inclusive Subsystem Density-Functional Theory 2014 J. Chem. Phys.
Vol. 141, pp. 044127 
article DOI URL 
Luo, C., Huang, R., Kevorkyants, R., Pavanello, M., He, H. and Wang, C. Self-Assembled Organic Nanowires for High Power Density Lithium Ion Batteries 2014 Nano Lett.
Vol. 14, pp. 1596-1602 
article DOI URL 
Ramos, P. and Pavanello, M. Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems 2014 J. Chem. Theory Comput.
Vol. 10, pp. 2546-2556 
article DOI URL 
Solovyeva, A., Pavanello, M. and Neugebauer, J. Describing long-range charge-separation processes with subsystem density-functional theory 2014 J. Chem. Phys.
Vol. 140, pp. 164103 
article DOI URL 
Diniz, L.G., Mohallem, J.R., Alijah, A., Pavanello, M., Adamowicz, L., Polyansky, O.L. and Tennyson, J. Vibrationally and rotationally nonadiabatic calculations on H_3^+ using coordinate-dependent vibrational and rotational masses 2013 Phys. Rev. A
Vol. 88, pp. 032506 
article DOI URL 
Janke, S.M., Pavanello, M., Kroes, G.-J., Auerbach, D., Wodtke, A.M. and Kandratsenka, A. Toward Detection of Electron-Hole Pair Excitation in H-atom Collisions with Au(111): Adiabatic Molecular Dynamics with a Semi-Empirical Full-Dimensional Potential Energy Surface 2013 Z. Phys. Chem.
Vol. 0, pp. 1-24 
article DOI URL 
Kevorkyants, R., Wang, X., Close, D.M. and Pavanello, M. Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT is the Key 2013 J. Phys. Chem. B
Vol. 117, pp. 13967-13974 
article DOI URL 
Pavanello, M., Van Voorhis, T., Visscher, L. and Neugebauer, J. An Accurate and Linear-Scaling Method for Calculating Charge-Transfer Excitation Energies and Diabatic Couplings 2013 J. Chem. Phys.
Vol. 138, pp. 054101 
article DOI URL 
Pavanello, M. On the Subsystem Formulation of Linear-Response Time-Dependent DFT 2013 J. Chem. Phys.
Vol. 138, pp. 204118 
article DOI URL 
Pavanello, M., Auerbach, D.J., Wodtke, A.M., Blanco-Rey, M., Alducin, M. and Kroes, G.-J. Adiabatic Energy Loss in Hyperthermal H Atom Collisions with Cu and Au: A Basis for Testing the Importance of Nonadiabatic Energy Loss 2013 J. Phys. Chem. Lett.
Vol. 0, pp. 3735-3740 
article DOI URL 
Tung, W.-C., Pavanello, M., Sharkey, K.L., Kirnosov, N. and Adamowicz, L. Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one pi electron 2013 J. Chem. Phys.
Vol. 138, pp. 124101 
article DOI URL 
Bubin, S., Pavanello, M., Tung, W.-C., Sharkey, K.L. and Adamowicz, L. Born-Oppenheimer and Non-Born-Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians 2012 Chem. Rev.
Vol. 113, pp. 36-79 
article DOI URL 
Adamowicz, L. and Pavanello, M. Progress in calculating the potential energy surface of H_3^+ 2012 Phil. Trans. R. Soc. A
Vol. 370, pp. 5001-5013 
article DOI URL