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Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).

Physical chemistry chemical physics : PCCP

Barone V, Bellina F, Biczysko M, Bloino J, Fornaro T, Latouche C, Lessi M, Marianetti G, Minei P, Panattoni A, Pucci A.
PMID: 26395207
Phys Chem Chem Phys. 2015 Oct 28;17(40):26710-23. doi: 10.1039/c5cp03047a.

The possibilities offered by organic fluorophores in the preparation of advanced plastic materials have been increased by designing novel alkynylimidazole dyes, featuring different push and pull groups. This new family of fluorescent dyes was synthesized by means of a...

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Barone V, Bellina F, Biczysko M, et al. Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate). Phys Chem Chem Phys. 2015;17(40):26710-23doi: 10.1039/c5cp03047a.
Barone, V., Bellina, F., Biczysko, M., Bloino, J., Fornaro, T., Latouche, C., Lessi, M., Marianetti, G., Minei, P., Panattoni, A., & Pucci, A. (2015). Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate). Physical chemistry chemical physics : PCCP, 17(40), 26710-23. https://doi.org/10.1039/c5cp03047a
Barone, Vincenzo, et al. "Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)." Physical chemistry chemical physics : PCCP vol. 17,40 (2015): 26710-23. doi: https://doi.org/10.1039/c5cp03047a
Barone V, Bellina F, Biczysko M, Bloino J, Fornaro T, Latouche C, Lessi M, Marianetti G, Minei P, Panattoni A, Pucci A. Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate). Phys Chem Chem Phys. 2015 Oct 28;17(40):26710-23. doi: 10.1039/c5cp03047a. PMID: 26395207; PMCID: PMC5892707.
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Atomically thin quantum light-emitting diodes.

Nature communications

Palacios-Berraquero C, Barbone M, Kara DM, Chen X, Goykhman I, Yoon D, Ott AK, Beitner J, Watanabe K, Taniguchi T, Ferrari AC, AtatΓΌre M.
PMID: 27667022
Nat Commun. 2016 Sep 26;7:12978. doi: 10.1038/ncomms12978.

Transition metal dichalcogenides are optically active, layered materials promising for fast optoelectronics and on-chip photonics. We demonstrate electrically driven single-photon emission from localized sites in tungsten diselenide and tungsten disulphide. To achieve this, we fabricate a light-emitting diode structure...

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Palacios-Berraquero C, Barbone M, Kara DM, et al. Atomically thin quantum light-emitting diodes. Nat Commun. 2016;7:12978doi: 10.1038/ncomms12978.
Palacios-Berraquero, C., Barbone, M., Kara, D. M., Chen, X., Goykhman, I., Yoon, D., Ott, A. K., Beitner, J., Watanabe, K., Taniguchi, T., Ferrari, A. C., & AtatΓΌre, M. (2016). Atomically thin quantum light-emitting diodes. Nature communications, 712978. https://doi.org/10.1038/ncomms12978
Palacios-Berraquero, Carmen, et al. "Atomically thin quantum light-emitting diodes." Nature communications vol. 7 (2016): 12978. doi: https://doi.org/10.1038/ncomms12978
Palacios-Berraquero C, Barbone M, Kara DM, Chen X, Goykhman I, Yoon D, Ott AK, Beitner J, Watanabe K, Taniguchi T, Ferrari AC, AtatΓΌre M. Atomically thin quantum light-emitting diodes. Nat Commun. 2016 Sep 26;7:12978. doi: 10.1038/ncomms12978. PMID: 27667022; PMCID: PMC5052681.
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Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

Journal of chemical theory and computation

Egidi F, Williams-Young DB, Baiardi A, Bloino J, Scalmani G, Frisch MJ, Li X, Barone V.
PMID: 28453287
J Chem Theory Comput. 2017 Jun 13;13(6):2789-2803. doi: 10.1021/acs.jctc.7b00218. Epub 2017 May 24.

We present a reliable and cost-effective procedure for the inclusion of anharmonic effects in excited-state energies and spectroscopic intensities by means of second-order vibrational perturbation theory. This development is made possible thanks to a recent efficient implementation of excited-state...

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Egidi F, Williams-Young DB, Baiardi A, et al. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route. J Chem Theory Comput. 2017;13(6):2789-2803doi: 10.1021/acs.jctc.7b00218.
Egidi, F., Williams-Young, D. B., Baiardi, A., Bloino, J., Scalmani, G., Frisch, M. J., Li, X., & Barone, V. (2017). Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route. Journal of chemical theory and computation, 13(6), 2789-2803. https://doi.org/10.1021/acs.jctc.7b00218
Egidi, Franco, et al. "Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route." Journal of chemical theory and computation vol. 13,6 (2017): 2789-2803. doi: https://doi.org/10.1021/acs.jctc.7b00218
Egidi F, Williams-Young DB, Baiardi A, Bloino J, Scalmani G, Frisch MJ, Li X, Barone V. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route. J Chem Theory Comput. 2017 Jun 13;13(6):2789-2803. doi: 10.1021/acs.jctc.7b00218. Epub 2017 May 24. PMID: 28453287; PMCID: PMC5644575.
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New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches.

Physical chemistry chemical physics : PCCP

Massuyeau F, Faulques E, Latouche C, Barone V.
PMID: 27373560
Phys Chem Chem Phys. 2016 Jul 28;18(28):19378-85. doi: 10.1039/c6cp02787c. Epub 2016 Jul 04.

The structure, spectroscopic parameters and optical properties of stilbene have been investigated by a computational protocol including suitable treatment of anharmonic contributions together with new experimental results. A full reproduction of the 500-3500 cm(-1) IR spectrum has been possible...

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Massuyeau F, Faulques E, Latouche C, et al. New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches. Phys Chem Chem Phys. 2016;18(28):19378-85doi: 10.1039/c6cp02787c.
Massuyeau, F., Faulques, E., Latouche, C., & Barone, V. (2016). New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches. Physical chemistry chemical physics : PCCP, 18(28), 19378-85. https://doi.org/10.1039/c6cp02787c
Massuyeau, Florian, et al. "New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches." Physical chemistry chemical physics : PCCP vol. 18,28 (2016): 19378-85. doi: https://doi.org/10.1039/c6cp02787c
Massuyeau F, Faulques E, Latouche C, Barone V. New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches. Phys Chem Chem Phys. 2016 Jul 28;18(28):19378-85. doi: 10.1039/c6cp02787c. Epub 2016 Jul 04. PMID: 27373560.
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Clinical trials using the Shang Ring device for male circumcision in Africa: a review.

Translational andrology and urology

Barone MA, Li PS, Awori QD, Lee R, Goldstein M.
PMID: 26816759
Transl Androl Urol. 2014 Mar;3(1):113-24. doi: 10.3978/j.issn.2223-4683.2014.01.09.

Male circumcision (MC) reduces the risk of HIV and other sexually transmitted infections (STIs), including human papillomavirus (HPV) and herpes simplex virus type 2 (HSV-2), and is recommended as an important component of a comprehensive package of HIV prevention...

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Barone MA, Li PS, Awori QD, et al. Clinical trials using the Shang Ring device for male circumcision in Africa: a review. Transl Androl Urol. 2014;3(1):113-24doi: 10.3978/j.issn.2223-4683.2014.01.09.
Barone, M. A., Li, P. S., Awori, Q. D., Lee, R., & Goldstein, M. (2014). Clinical trials using the Shang Ring device for male circumcision in Africa: a review. Translational andrology and urology, 3(1), 113-24. https://doi.org/10.3978/j.issn.2223-4683.2014.01.09
Barone, Mark A, et al. "Clinical trials using the Shang Ring device for male circumcision in Africa: a review." Translational andrology and urology vol. 3,1 (2014): 113-24. doi: https://doi.org/10.3978/j.issn.2223-4683.2014.01.09
Barone MA, Li PS, Awori QD, Lee R, Goldstein M. Clinical trials using the Shang Ring device for male circumcision in Africa: a review. Transl Androl Urol. 2014 Mar;3(1):113-24. doi: 10.3978/j.issn.2223-4683.2014.01.09. PMID: 26816759; PMCID: PMC4708291.
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Testing an Attachment-Based Parenting Intervention-VIPP-FC/A in Adoptive Families with Post-institutionalized Children: Do Maternal Sensitivity and Genetic Markers Count?.

Frontiers in psychology

Barone L, Barone V, Dellagiulia A, Lionetti F.
PMID: 29515483
Front Psychol. 2018 Feb 19;9:156. doi: 10.3389/fpsyg.2018.00156. eCollection 2018.

This study investigated the effectiveness of a newly integrated version of an intervention targeting adoptive mothers' positive parenting for promoting children's emotional availability, by testing the moderating role of both two maternal genetic polymorphisms (i.e., 5HTTLPR and DRD4-VNTR) and...

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Barone L, Barone V, Dellagiulia A, et al. Testing an Attachment-Based Parenting Intervention-VIPP-FC/A in Adoptive Families with Post-institutionalized Children: Do Maternal Sensitivity and Genetic Markers Count?. Front Psychol. 2018;9:156doi: 10.3389/fpsyg.2018.00156.
Barone, L., Barone, V., Dellagiulia, A., & Lionetti, F. (2018). Testing an Attachment-Based Parenting Intervention-VIPP-FC/A in Adoptive Families with Post-institutionalized Children: Do Maternal Sensitivity and Genetic Markers Count?. Frontiers in psychology, 9156. https://doi.org/10.3389/fpsyg.2018.00156
Barone, Lavinia, et al. "Testing an Attachment-Based Parenting Intervention-VIPP-FC/A in Adoptive Families with Post-institutionalized Children: Do Maternal Sensitivity and Genetic Markers Count?." Frontiers in psychology vol. 9 (2018): 156. doi: https://doi.org/10.3389/fpsyg.2018.00156
Barone L, Barone V, Dellagiulia A, Lionetti F. Testing an Attachment-Based Parenting Intervention-VIPP-FC/A in Adoptive Families with Post-institutionalized Children: Do Maternal Sensitivity and Genetic Markers Count?. Front Psychol. 2018 Feb 19;9:156. doi: 10.3389/fpsyg.2018.00156. eCollection 2018. PMID: 29515483; PMCID: PMC5826058.
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Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route.

Journal of chemical theory and computation

Penocchio E, Piccardo M, Barone V.
PMID: 26574259
J Chem Theory Comput. 2015 Oct 13;11(10):4689-707. doi: 10.1021/acs.jctc.5b00622. Epub 2015 Aug 31.

The B2PLYP double hybrid functional, coupled with the correlation-consistent triple-ΞΆ cc-pVTZ (VTZ) basis set, has been validated in the framework of the semiexperimental (SE) approach for deriving accurate equilibrium structures of molecules containing up to 15 atoms. A systematic...

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Penocchio E, Piccardo M, Barone V. Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route. J Chem Theory Comput. 2015;11(10):4689-707doi: 10.1021/acs.jctc.5b00622.
Penocchio, E., Piccardo, M., & Barone, V. (2015). Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route. Journal of chemical theory and computation, 11(10), 4689-707. https://doi.org/10.1021/acs.jctc.5b00622
Penocchio, Emanuele, et al. "Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route." Journal of chemical theory and computation vol. 11,10 (2015): 4689-707. doi: https://doi.org/10.1021/acs.jctc.5b00622
Penocchio E, Piccardo M, Barone V. Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route. J Chem Theory Comput. 2015 Oct 13;11(10):4689-707. doi: 10.1021/acs.jctc.5b00622. Epub 2015 Aug 31. PMID: 26574259.
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Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations.

Physical chemistry chemical physics : PCCP

Macchiagodena M, Del Frate G, Brancato G, Chandramouli B, Mancini G, Barone V.
PMID: 29115317
Phys Chem Chem Phys. 2017 Nov 22;19(45):30590-30602. doi: 10.1039/c7cp04688j.

Fluorescent molecular rotors (FMRs) belong to an important class of environment-sensitive dyes capable of acting as nanoprobes in the measurement of viscosity and polarity of their micro-environment. FMRs have found widespread applications in various research fields, ranging from analytical...

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Macchiagodena M, Del Frate G, Brancato G, et al. Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations. Phys Chem Chem Phys. 2017;19(45):30590-30602doi: 10.1039/c7cp04688j.
Macchiagodena, M., Del Frate, G., Brancato, G., Chandramouli, B., Mancini, G., & Barone, V. (2017). Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations. Physical chemistry chemical physics : PCCP, 19(45), 30590-30602. https://doi.org/10.1039/c7cp04688j
Macchiagodena, Marina, et al. "Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations." Physical chemistry chemical physics : PCCP vol. 19,45 (2017): 30590-30602. doi: https://doi.org/10.1039/c7cp04688j
Macchiagodena M, Del Frate G, Brancato G, Chandramouli B, Mancini G, Barone V. Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations. Phys Chem Chem Phys. 2017 Nov 22;19(45):30590-30602. doi: 10.1039/c7cp04688j. PMID: 29115317; PMCID: PMC5886372.
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Radical, Staged Approach to Extensive Posterior Fossa Pediatric Ependymoma: 3-Dimensional Operative Video.

Operative neurosurgery (Hagerstown, Md.)

Budohoski KP, Guilfoyle MR, Barone DG, Kirollos RW, Trivedi RA, Santarius T.
PMID: 29029279
Oper Neurosurg (Hagerstown). 2018 Jun 01;14(6):705. doi: 10.1093/ons/opx206.

No abstract available.

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Budohoski KP, Guilfoyle MR, Barone DG, et al. Radical, Staged Approach to Extensive Posterior Fossa Pediatric Ependymoma: 3-Dimensional Operative Video. Oper Neurosurg (Hagerstown). 2018;14(6):705doi: 10.1093/ons/opx206.
Budohoski, K. P., Guilfoyle, M. R., Barone, D. G., Kirollos, R. W., Trivedi, R. A., & Santarius, T. (2018). Radical, Staged Approach to Extensive Posterior Fossa Pediatric Ependymoma: 3-Dimensional Operative Video. Operative neurosurgery (Hagerstown, Md.), 14(6), 705. https://doi.org/10.1093/ons/opx206
Budohoski, Karol P, et al. "Radical, Staged Approach to Extensive Posterior Fossa Pediatric Ependymoma: 3-Dimensional Operative Video." Operative neurosurgery (Hagerstown, Md.) vol. 14,6 (2018): 705. doi: https://doi.org/10.1093/ons/opx206
Budohoski KP, Guilfoyle MR, Barone DG, Kirollos RW, Trivedi RA, Santarius T. Radical, Staged Approach to Extensive Posterior Fossa Pediatric Ependymoma: 3-Dimensional Operative Video. Oper Neurosurg (Hagerstown). 2018 Jun 01;14(6):705. doi: 10.1093/ons/opx206. PMID: 29029279.
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Lymphocytic duodenitis or microscopic enteritis and gluten-related conditions: what needs to be explored?.

Annals of gastroenterology

Ierardi E, Losurdo G, Iannone A, Piscitelli D, Amoruso A, Barone M, Principi M, Pisani A, Di Leo A.
PMID: 28655974
Ann Gastroenterol. 2017;30(4):380-392. doi: 10.20524/aog.2017.0165. Epub 2017 May 31.

Microscopic enteritis (ME) is characterized by abnormal infiltration of intraepithelial lymphocytes in intestinal mucosa. It was described as duodenal lymphocytosis or lymphocytic duodenitis until the dedicated Consensus Conference of 2015. ME represents a common feature of several gluten-mediated and...

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Ierardi E, Losurdo G, Iannone A, et al. Lymphocytic duodenitis or microscopic enteritis and gluten-related conditions: what needs to be explored?. Ann Gastroenterol. 2017;30(4):380-392doi: 10.20524/aog.2017.0165.
Ierardi, E., Losurdo, G., Iannone, A., Piscitelli, D., Amoruso, A., Barone, M., Principi, M., Pisani, A., & Di Leo, A. (2017). Lymphocytic duodenitis or microscopic enteritis and gluten-related conditions: what needs to be explored?. Annals of gastroenterology, 30(4), 380-392. https://doi.org/10.20524/aog.2017.0165
Ierardi, Enzo, et al. "Lymphocytic duodenitis or microscopic enteritis and gluten-related conditions: what needs to be explored?." Annals of gastroenterology vol. 30,4 (2017): 380-392. doi: https://doi.org/10.20524/aog.2017.0165
Ierardi E, Losurdo G, Iannone A, Piscitelli D, Amoruso A, Barone M, Principi M, Pisani A, Di Leo A. Lymphocytic duodenitis or microscopic enteritis and gluten-related conditions: what needs to be explored?. Ann Gastroenterol. 2017;30(4):380-392. doi: 10.20524/aog.2017.0165. Epub 2017 May 31. PMID: 28655974; PMCID: PMC5479990.
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General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects.

Journal of chemical theory and computation

Baiardi A, Bloino J, Barone V.
PMID: 26592403
J Chem Theory Comput. 2013 Sep 10;9(9):4097-115. doi: 10.1021/ct400450k. Epub 2013 Aug 27.

An effective time-dependent (TD) approach to compute vibrationally resolved optical spectra from first principles is presented for the computation of one-photon electronic spectra induced by either electric or magnetic transition dipoles or by their mutual interaction, namely absorption, emission,...

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Baiardi A, Bloino J, Barone V. General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects. J Chem Theory Comput. 2013;9(9):4097-115doi: 10.1021/ct400450k.
Baiardi, A., Bloino, J., & Barone, V. (2013). General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects. Journal of chemical theory and computation, 9(9), 4097-115. https://doi.org/10.1021/ct400450k
Baiardi, Alberto, et al. "General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects." Journal of chemical theory and computation vol. 9,9 (2013): 4097-115. doi: https://doi.org/10.1021/ct400450k
Baiardi A, Bloino J, Barone V. General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects. J Chem Theory Comput. 2013 Sep 10;9(9):4097-115. doi: 10.1021/ct400450k. Epub 2013 Aug 27. PMID: 26592403; PMCID: PMC6485600.
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Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation.

Journal of chemical theory and computation

Lipparini F, Barone V.
PMID: 26598266
J Chem Theory Comput. 2011 Nov 08;7(11):3711-24. doi: 10.1021/ct200376z. Epub 2011 Sep 29.

We present a combined fluctuating charges-polarizable continuum model approach to describe molecules in solution. Both static and dynamic approaches are discussed: analytical first and second derivatives are shown as well as an extended lagrangian for molecular dynamics simluations. In...

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Lipparini F, Barone V. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation. J Chem Theory Comput. 2011;7(11):3711-24doi: 10.1021/ct200376z.
Lipparini, F., & Barone, V. (2011). Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation. Journal of chemical theory and computation, 7(11), 3711-24. https://doi.org/10.1021/ct200376z
Lipparini, Filippo, and Barone, Vincenzo. "Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation." Journal of chemical theory and computation vol. 7,11 (2011): 3711-24. doi: https://doi.org/10.1021/ct200376z
Lipparini F, Barone V. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation. J Chem Theory Comput. 2011 Nov 08;7(11):3711-24. doi: 10.1021/ct200376z. Epub 2011 Sep 29. PMID: 26598266.
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Showing 1 to 12 of 610 entries