| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 643 | 2021 |
| Electronic structure of δ-Ta2O5 with oxygen vacancy: ab initio calculations and comparison with experiment MV Ivanov, TV Perevalov, VS Aliev, VA Gritsenko, VV Kaichev Journal of Applied Physics 110 (2), 2011 | 114 | 2011 |
| Improving Performance of the SMD Solvation Model: Bondi Radii Improve Predicted Aqueous Solvation Free Energies of Ions and pKa Values of Thiols S Mirzaei, MV Ivanov, QK Timerghazin The Journal of Physical Chemistry A 123 (44), 9498-9504, 2019 | 44 | 2019 |
| Dynamic phosphorylation of the C terminus of Hsp70 regulates the mitochondrial import of SOD2 and redox balance S Zemanovic, MV Ivanov, LV Ivanova, A Bhatnagar, T Michalkiewicz, ... Cell reports 25 (9), 2605-2616. e7, 2018 | 44 | 2018 |
| Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations MV Ivanov, FH Bangerter, AI Krylov Physical Chemistry Chemical Physics 21 (35), 19447-19457, 2019 | 42 | 2019 |
| Energy Gap between the Poly-p-phenylene Bridge and Donor Groups Controls the Hole Delocalization in Donor–Bridge–Donor Wires D Wang, MR Talipov, MV Ivanov, R Rathore Journal of the American Chemical Society 138 (50), 16337-16344, 2016 | 34 | 2016 |
| Genetic Algorithm Optimization of Point Charges in Force Field Development: Challenges and Insights MV Ivanov, MR Talipov, QK Timerghazin The Journal of Physical Chemistry A 119 (8), 1422–1434, 2015 | 33 | 2015 |
| Toward ultracold organic chemistry: Prospects of laser cooling large organic molecules MV Ivanov, FH Bangerter, P Wójcik, AI Krylov The journal of physical chemistry letters 11 (16), 6670-6676, 2020 | 32 | 2020 |
| Two cycling centers in one molecule: Communication by through-bond interactions and entanglement of the unpaired electrons MV Ivanov, S Gulania, AI Krylov The Journal of Physical Chemistry Letters 11 (4), 1297-1304, 2020 | 27 | 2020 |
| Game of Frontier Orbitals: A View on the Rational Design of Novel Charge-Transfer Materials MV Ivanov, SA Reid, R Rathore The journal of physical chemistry letters 9, 3978-3986, 2018 | 26 | 2018 |
| In search of molecular ions for optical cycling: a difficult road MV Ivanov, TC Jagau, GZ Zhu, ER Hudson, AI Krylov Physical Chemistry Chemical Physics 22 (30), 17075-17090, 2020 | 25 | 2020 |
| Hückel Theory + Reorganization Energy = Marcus–Hush Theory: Breakdown of the 1/n Trend in π-Conjugated Poly-p-phenylene Cation Radicals Is Explained MV Ivanov, MR Talipov, A Boddeda, SH Abdelwahed, R Rathore The Journal of Physical Chemistry C 121 (3), 1552-1561, 2017 | 24 | 2017 |
| Ask Not How Many, But Where They Are: Substituents Control Energetic Ordering of Frontier Orbitals/Electronic Structures in Isomeric Methoxy-Substituted Dibenzochrysenes MV Ivanov, MR Talipov, TS Navale, R Rathore The Journal of Physical Chemistry C 122 (5), 2539–2545, 2018 | 21 | 2018 |
| The Role of Torsional Dynamics on Hole and Exciton Stabilization in π‐Stacked Assemblies: Design of Rigid Torsionomers of a Cofacial Bifluorene D Wang, MV Ivanov, D Kokkin, J Loman, JZ Cai, SA Reid, R Rathore Angewandte Chemie International Edition 57, 8189-8193, 2018 | 19 | 2018 |
| Strength of π-stacking, from neutral to cation: Precision measurement of binding energies in an isolated π-stacked dimer D Kokkin, MV Ivanov, J Loman, JZ Cai, R Rathore, SA Reid The Journal of Physical Chemistry Letters 9 (8), 2058-2061, 2018 | 17 | 2018 |
| Ab initio simulation of the electronic structure of δ-Ta2O5 with oxygen vacancy and comparison with experiment MV Ivanov, TV Perevalov, VS Aliev, VA Gritsenko, VV Kaichev Journal of Experimental and Theoretical Physics 112, 1035-1041, 2011 | 17 | 2011 |
| Poly-p-hydroquinone Ethers: Isoenergetic Molecular Wires with Length-Invariant Oxidation Potentials and Cation Radical Excitation Energies MV Ivanov, VJ Chebny, MR Talipov, R Rathore Journal of the American Chemical Society 139 (12), 4334-4337, 2017 | 16 | 2017 |
| Dihedral‐Angle‐Controlled Crossover from Static Hole Delocalization to Dynamic Hopping in Biaryl Cation Radicals MR Talipov, TS Navale, MM Hossain, R Shukla, MV Ivanov, R Rathore Angewandte Chemie International Edition 56 (1), 266-269, 2017 | 16 | 2017 |
| Nodal Arrangement of HOMO Controls the Turning On/Off the Electronic Coupling in Isomeric Polypyrene Wires MV Ivanov, K Thakur, A Boddeda, D Wang, R Rathore Journal of Physical Chemistry C 121 (17), 9202–9208, 2017 | 15 | 2017 |
| First experimental Evidence for the Diverse Requirements of Excimer vs Hole Stabilization in π-stacked Assemblies N Reilly, M Ivanov, B Uhler, M Talipov, R Rathore, SA Reid The Journal of Physical Chemistry Letters 7 (15), 3042-3045, 2016 | 15 | 2016 |
Scott A ReidProfessor of Chemistry, Marquette UniversityAdresse e-mail validée de marquette.edu
