Year |
Citation |
Score |
2022 |
Ghosh S, Bhattacharyya K. Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet-Triplet Gaps. The Journal of Physical Chemistry. A. 126: 1378-1385. PMID 35147428 DOI: 10.1021/acs.jpca.1c10492 |
0.36 |
|
2021 |
Altun A, Ghosh S, Riplinger C, Neese F, Bistoni G. Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry. A. PMID 34730360 DOI: 10.1021/acs.jpca.1c09106 |
0.435 |
|
2021 |
Ghosh S, Neese F, Izsák R, Bistoni G. Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy. Journal of Chemical Theory and Computation. PMID 34037397 DOI: 10.1021/acs.jctc.1c00005 |
0.66 |
|
2020 |
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Ghosh S, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997 |
0.682 |
|
2019 |
Ghosh S, Asher JC, Gagliardi L, Cramer CJ, Govind N. A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics. The Journal of Chemical Physics. 150: 104103. PMID 30876354 DOI: 10.1063/1.5061746 |
0.607 |
|
2019 |
Verma P, Wang Y, Ghosh S, He X, Truhlar DG. Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties. The Journal of Physical Chemistry. A. PMID 30707029 DOI: 10.1021/Acs.Jpca.8B11499 |
0.597 |
|
2018 |
Ghosh S, Verma P, Cramer CJ, Gagliardi L, Truhlar DG. Combining Wave Function Methods with Density Functional Theory for Excited States. Chemical Reviews. PMID 30044618 DOI: 10.1021/Acs.Chemrev.8B00193 |
0.686 |
|
2018 |
Purvis LJ, Gu X, Ghosh S, Zhang Z, Cramer CJ, Douglas CJ. Synthesis and Characterization of Electron Deficient Asymmetrically Substituted Diarylindenotetracenes. The Journal of Organic Chemistry. PMID 29357664 DOI: 10.1021/Acs.Joc.7B02756 |
0.503 |
|
2017 |
Ghosh S, Andersen A, Gagliardi L, Cramer CJ, Govind N. Modeling Optical Spectra of Large Organic Systems using Real-Time Propagation of Semiempirical Effective Hamiltonians. Journal of Chemical Theory and Computation. PMID 28813603 DOI: 10.1021/Acs.Jctc.7B00618 |
0.587 |
|
2017 |
Ghosh S, Cramer CJ, Truhlar DG, Gagliardi L. Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems. Chemical Science. 8: 2741-2750. PMID 28553509 DOI: 10.1039/C6Sc05036K |
0.688 |
|
2017 |
Ogden WA, Ghosh S, Bruzek MJ, McGarry KA, Balhorn L, Young V, Purvis LJ, Wegwerth SE, Zhang Z, Serratore NA, Cramer CJ, Gagliardi L, Douglas CJ. Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives Crystal Growth & Design. 17: 643-658. DOI: 10.1021/Acs.Cgd.6B01497 |
0.555 |
|
2016 |
Taherinia D, Smith CE, Ghosh S, Odoh SO, Balhorn L, Gagliardi L, Cramer CJ, Frisbie CD. Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally-Assisted Polaron Tunneling. Acs Nano. PMID 27017971 DOI: 10.1021/Acsnano.5B08126 |
0.668 |
|
2016 |
Hoyer CE, Ghosh S, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory is as Acccurate as CASPT2 for Electronic Excitation. The Journal of Physical Chemistry Letters. PMID 26794241 DOI: 10.1021/Acs.Jpclett.5B02773 |
0.664 |
|
2015 |
Ghosh S, Sonnenberger AL, Hoyer CE, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. Journal of Chemical Theory and Computation. PMID 26636724 DOI: 10.1021/Acs.Jctc.5B01116 |
0.637 |
|
2015 |
Smith CE, Odoh SO, Ghosh S, Gagliardi L, Cramer CJ, Frisbie CD. Length Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires. Journal of the American Chemical Society. PMID 26575438 DOI: 10.1021/Jacs.5B07400 |
0.679 |
|
2015 |
Ghosh S, Sonnenberger AL, Hoyer CE, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. Journal of Chemical Theory and Computation. 11: 3643-9. PMID 26574447 DOI: 10.1021/Acs.Jctc.5B00456 |
0.654 |
|
2013 |
Ghosh S, Singh SK, Tewary S, Rajaraman G. Enhancing the double exchange interaction in a mixed valence {V(III)-V(II)} pair: a theoretical perspective. Dalton Transactions (Cambridge, England : 2003). 42: 16490-3. PMID 23995539 DOI: 10.1039/C3Dt51935J |
0.63 |
|
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