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A

Agieienko, Vira and Buchner, Richard (2019) Densities, Viscosities, and Electrical Conductivities of Pure Anhydrous Reline and Its Mixtures with Water in the Temperature Range (293.15 to 338.15) K. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64 (11). pp. 4763-4774. ISSN 0021-9568, 1520-5134

Agieienko, Vira and Neklyudov, Vadim and Buchner, Richard (2022) Why Does Ethaline Apparently Behave as an Ideal Binary Mixture? JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13 (46). pp. 10805-10809. ISSN 1948-7185,

Allolio, Christoph and Baxova, Katarina and Vazdar, Mario and Jungwirth, Pavel (2016) Guanidinium Pairing Facilitates Membrane Translocation. JOURNAL OF PHYSICAL CHEMISTRY B, 120 (1). pp. 143-153. ISSN 1520-6106

Andersson, M. P. and Bennetzen, M. V. and Klamt, A. and Stipp, S. L. S. (2014) First-Principles Prediction of Liquid/Liquid Interfacial Tension. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (8). pp. 3401-3408. ISSN 1549-9618, 1549-9626

Apelblat, Alexander and Bester-Rogac, Marija and Barthel, Josef and Neueder, Roland (2006) An analysis of electrical conductances of aqueous solutions of polybasic organic acids. Benzenehexacarboxylic (mellitic) acid and its neutral and acidic salts. JOURNAL OF PHYSICAL CHEMISTRY B, 110 (17). pp. 8893-8906. ISSN 1520-6106

Arai, Nana and Watanabe, Hikari and Yamaguchi, Tsuyoshi and Seki, Shiro and Ueno, Kazuhide and Dokko, Kaoru and Watanabe, Masayoshi and Kameda, Yasuo and Buchner, Richard and Umebayashi, Yasuhiro (2019) Dynamic Chelate Effect on the Li+-Ion Conduction in Solvate Ionic Liquids. JOURNAL OF PHYSICAL CHEMISTRY C, 123 (50). pp. 30228-30233. ISSN 1932-7447, 1932-7455

Archipowa, Nataliya and Wittmann, Lukas and Koeckenberger, Johannes and Ertl, Fabian J. and Gleixner, Jakob and Keller, Max and Heinrich, Markus R. and Kutta, Roger Jan (2023) Characterization of Fluorescent Dyes Frequently Used for Bioimaging: Photophysics and Photocatalytical Reactions with Proteins. JOURNAL OF PHYSICAL CHEMISTRY B, 127 (44). pp. 9532-9542. ISSN 1520-6106, 1520-5207

B

Barthel, J. and Gores, H.-J. and Kraml, L. (1996) Effects of electronegative substituents of anions on ion-pair formation .1. Temperature dependence of the conductivity of lithium fluoroacetate and alkali-metal acetate solutions in dimethyl sulfoxide. JOURNAL OF PHYSICAL CHEMISTRY, 100 (4). pp. 1283-1287. ISSN 0022-3654

Barthel, J. and Gores, H.-J. and Kraml, L. (1996) Effects of electronegative substituents of anions on ion-pair formation .2. The temperature dependence of conductivity of lithium trifluoroacetate and lithium difluoroacetate solutions in propylene carbonate. JOURNAL OF PHYSICAL CHEMISTRY, 100 (9). pp. 3671-3674. ISSN 0022-3654

Barthel, Josef and Meier, Roland and Conway, Brian E. (1999) Density, viscosity, and specific conductivity of trifluoromethanesulfonic acid monohydrate from 309.15 K to 408.15 K. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 44 (1). pp. 155-156. ISSN 0021-9568,

Barthel, Josef and Neueder, Roland and Roch, Hadumar (2000) Density, relative permittivity, and viscosity of propylene carbonate plus dimethoxyethane mixtures from 25 degrees C to 125 degrees C. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 45 (6). pp. 1007-1011. ISSN 0021-9568

Bittermann, Kai and Spycher, Simon and Endo, Satoshi and Pohler, Larissa and Huniar, Uwe and Goss, Kai-Uwe and Klamt, Andreas (2014) Prediction of Phospholipid-Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic. JOURNAL OF PHYSICAL CHEMISTRY B, 118 (51). pp. 14833-14842. ISSN 1520-6106

Boskovic, Perica and Sokol, Vesna and Zemb, Thomas and Touraud, Didier and Kunz, Werner (2015) Weak Micelle-Like Aggregation in Ternary Liquid Mixtures as Revealed by Conductivity, Surface Tension, and Light Scattering. JOURNAL OF PHYSICAL CHEMISTRY B, 119 (30). pp. 9933-9939. ISSN 1520-6106

Bostroem, M. and Ninham, B. W. (2004) Contributions from dispersion and born self-free energies to the solvation energies of salt solutions. JOURNAL OF PHYSICAL CHEMISTRY B, 108 (33). pp. 12593-12595. ISSN 1520-6106

Bostroem, M. and Ninham, B. W. (2004) Dispersion self-free energies and interaction free energies of finite-sized ions in salt solutions. LANGMUIR, 20 (18). pp. 7569-7574. ISSN 0743-7463

Bostrom, M. and Lima, E. R. A. and Biscaia, E. C. and Tavares, Frederico W. and Lo Nostro, P. and Parsons, D. F. and Deniz, V. and Ninham, B. W. (2009) Anion-Specific Partitioning in Two-Phase Finite Volume Systems: Possible Implications for Mechanisms of Ion Pumps. JOURNAL OF PHYSICAL CHEMISTRY B, 113 (23). pp. 8124-8127. ISSN 1520-6106

Buchner, Richard and Wachter, Wolfgang and Hefter, Glenn (2019) Systematic Variations of Ion Hydration in Aqueous Alkali Metal Fluoride Solutions. JOURNAL OF PHYSICAL CHEMISTRY B, 123 (50). pp. 10868-10876. ISSN 1520-6106, 1520-5207

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Chen, Xi and Sukhanov, Andrey A. and Taddei, Maria and Dick, Bernhard and Zhao, Jianzhang and Voronkova, Violeta K. and Di Donato, Mariangela (2022) Charge Separation/Recombination, Intersystem Crossing, and Unusually Slow Intramolecular Triplet-Triplet Energy Transfer in Naphthalenediimide-Anthracene Compact Energy Donor-Acceptor Dyads. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13 (37). pp. 8740-8748. ISSN 1948-7185,

Cho, Chul-Woong and Preiss, Ulrich and Jungnickel, Christian and Stolte, Stefan and Arning, Juergen and Ranke, Johannes and Klamt, Andreas and Krossing, Ingo and Thoeming, Jorg (2011) Ionic Liquids: Predictions of Physicochemical Properties with Experimental and/or DFT-Calculated LFER Parameters To Understand Molecular Interactions in Solution. JOURNAL OF PHYSICAL CHEMISTRY B, 115 (19). pp. 6040-6050. ISSN 1520-6106

Cruz, Gustavo N. and Lima, Filipe S. and Dias, Luis G. and El Seoud, Omar A. and Horinek, Dominik and Chaimovich, Hernan and Cuccovia, Iolanda M. (2015) Molecular Dynamics Simulations of the Initial-State Predict Product Distributions of Dediazoniation of Aryldiazonium in Binary Solvents. JOURNAL OF ORGANIC CHEMISTRY, 80 (17). pp. 8637-8642. ISSN 0022-3263

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Delaney, Tetyana L. and Zimin, Denys and Rahm, Michael and Weiss, Dieter and Wolfbeis, Otto S. and Mirsky, Vladimir M. (2007) Capacitive detection in ultrathin chemosensors prepared by molecularly imprinted grafting photopolymerization. ANALYTICAL CHEMISTRY, 79 (8). pp. 3220-3225. ISSN 0003-2700

Dick, Bernhard (2009) Gradient Projection Method for Constraint Optimization and Relaxed Energy Paths on Conical Intersection Spaces and Potential Energy Surfaces. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (1). pp. 116-125. ISSN 1549-9618, 1549-9626

Dong, Yu and Dick, Bernhard and Zhao, Jianzhang (2020) Twisted Bodipy Derivative as a Heavy-Atom-Free Triplet Photosensitizer Showing Strong Absorption of Yellow Light, Intersystem Crossing, and a High-Energy Long-Lived Triplet State. ORGANIC LETTERS, 22 (14). pp. 5535-5539. ISSN 1523-7060, 1523-7052

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Eiberweiser, Andreas and Nazet, Andreas and Hefter, Glenn and Buchner, Richard (2015) Ion Hydration and Association in Aqueous Potassium Phosphate Solutions. JOURNAL OF PHYSICAL CHEMISTRY B, 119 (16). pp. 5270-5281. ISSN 1520-6106

Eiblmeier, Josef and Dankesreiter, Stephan and Pfitzner, Arno and Schmalz, Gottfried and Kunz, Werner and Kellermeier, Matthias (2014) Crystallization of Mixed Alkaline-Earth Carbonates in Silica Solutions at High pH. CRYSTAL GROWTH & DESIGN, 14 (12). pp. 6177-6188. ISSN 1528-7483, 1528-7505

Enderlein, Joerg and Sauer, Markus (2001) Optimal algorithm for single-molecule identification with time-correlated single-photon counting. JOURNAL OF PHYSICAL CHEMISTRY A, 105 (1). pp. 48-53. ISSN 1089-5639

Erlach, Markus Beck and Koehler, Joerg and Moeser, Beate and Horinek, Dominik and Kremer, Werner and Kalbitzer, Hans Robert (2014) Relationship between Nonlinear Pressure-Induced Chemical Shift Changes and Thermodynamic Parameters. JOURNAL OF PHYSICAL CHEMISTRY B, 118 (21). pp. 5681-5690. ISSN 1520-6106

Evers, F. and Giraud-Girard, J. and Grimme, S. and Manz, J. and Monte, C. and Oppel, M. and Rettig, W. and Saalfrank, Peter and Zimmermann, P. (2001) Absorption and fluorescence excitation spectra of 9-(N-carbazolyl)-anthracene: Effects of intramolecular vibrational redistribution and diabatic transitions involving electron transfer. JOURNAL OF PHYSICAL CHEMISTRY A, 105 (12). pp. 2911-2924. ISSN 1089-5639

F

Friesen, Sergej and Hefter, Glenn and Buchner, Richard (2019) Cation Hydration and Ion Pairing in Aqueous Solutions of MgCl2 and CaCl2. JOURNAL OF PHYSICAL CHEMISTRY B, 123 (4). pp. 891-900. ISSN 1520-6106

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Guo, Huimin and Xia, Hongyu and Ma, Xiaolin and Chen, Kepeng and Dang, Can and Zhao, Jianzhang and Dick, Bernhard (2020) Efficient Photooxidation of Sulfides with Amidated Alloxazines as Heavy-atom-free Photosensitizers. ACS OMEGA, 5 (18). pp. 10586-10595. ISSN 2470-1343

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Haeckl, Katharina and Li, Hua and Aldous, Iain M. and Tsui, Terrence and Kunz, Werner and Abbott, Andrew P. and Warr, Gregory G. and Atkin, Rob (2019) Potential Dependence of Surfactant Adsorption at the Graphite Electrode/Deep Eutectic Solvent Interface. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10 (18). pp. 5331-5337. ISSN 1948-7185

Ho, Junming and Klamt, Andreas and Coote, c (2010) Comment on the Correct Use of Continuum Solvent Models. JOURNAL OF PHYSICAL CHEMISTRY A, 114 (51). pp. 13442-13444. ISSN 1089-5639

Hunger, Johannes and Sonnleitner, Thomas and Liu, Liyuan and Buchner, Richard and Bonn, Mischa and Bakker, Huib J. (2012) Hydrogen-Bond Dynamics in a Protic Ionic Liquid: Evidence of Large-Angle Jumps. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3 (20). pp. 3034-3038. ISSN 1948-7185

Hunger, Johannes and Tielrooij, Klaas-Jan and Buchner, Richard and Bonn, Mischa and Bakker, Huib J. (2012) Complex Formation in Aqueous Trimethylamine-N-oxide (TMAO) Solutions. JOURNAL OF PHYSICAL CHEMISTRY B, 116 (16). pp. 4783-4795. ISSN 1520-6106

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Imran, Muhammad and Kurganskii, Ivan and Maity, Partha and Yu, Fabiao and Zhao, Jianzhang and Gurzadyan, Gagik G. and Dick, Bernhard and Mohammed, Omar F. and Fedin, Matvey (2024) Origin of Intersystem Crossing in Red-Light Absorbing Bodipy Derivatives: Time-Resolved Transient Optical and Electron Paramagnetic Resonance Spectral Studies with Twisted and Planar Compounds. JOURNAL OF PHYSICAL CHEMISTRY B, 128 (40). pp. 9859-9872. ISSN 1520-6106, 1520-5207

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Jamshidi, Mahboubeh and Barzegar-Kiadehi, S. Reza and Haghighi, Mohsen Golbon and Notash, Behrouz (2020) Dual-Emissive Bis(diphenylphosphino)amine Platinum Complexes: Structural, Reactivity, Photophysical, and Theoretical Investigations. ORGANOMETALLICS, 39 (17). pp. 3099-3111. ISSN 0276-7333, 1520-6041

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Kellermeier, Matthias and Eiblmeier, Josef and Melero-Garcia, Emilio and Pretzl, Melanie and Fery, Andreas and Kunz, Werner (2012) Evolution and Control of Complex Curved Form in Simple Inorganic Precipitation Systems. CRYSTAL GROWTH & DESIGN, 12 (7). pp. 3647-3655. ISSN 1528-7483, 1528-7505

Khah, Alireza Marefat and Reinholdt, Peter and Nuernberger, Patrick and Kongsted, Jacob and Haettig, Christof (2020) Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement after Photoexcitation. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (8). pp. 5203-5211. ISSN 1549-9618, 1549-9626

Klamt, A. (2016) COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects. JOURNAL OF PHYSICAL CHEMISTRY A, 120 (12). pp. 2049-2056. ISSN 1089-5639

Klamt, A. and Moya, C. and Palomar, J. (2015) A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (9). pp. 4220-4225. ISSN 1549-9618, 1549-9626

Klamt, Andreas (2014) Comment on "An Improvement to COSMO-SAC for Predicting Thermodynamic Properties". INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 53 (21). p. 8935. ISSN 0888-5885

Klamt, Andreas (2012) Comment on "Comparison of the a Priori COSMO-RS Models and Group Contribution Methods: Original UNIFAC, Modified UNIFAC(Do), and Modified UNIFAC(Do) Consortium". INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 51 (41). pp. 13538-13540. ISSN 0888-5885

Klamt, Andreas (2008) Comments on "Performance of COSMO-RS with Sigma Profiles from Different Model Chemistries". INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 47 (3). pp. 987-988. ISSN 0888-5885

Klamt, Andreas and Diedenhofen, Michael (2015) Calculation of Solvation Free Energies with DCOSMO-RS. JOURNAL OF PHYSICAL CHEMISTRY A, 119 (21). pp. 5439-5445. ISSN 1089-5639

Klamt, Andreas and Eckert, Frank and Diedenhofen, Michael (2009) Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds. JOURNAL OF PHYSICAL CHEMISTRY B, 113 (14). pp. 4508-4510. ISSN 1520-6106

Klamt, Andreas and Gaudin, Theophile and Schwoebel, Johannes and Huniar, Uwe (2018) COSMOplex: A completely new paradigm for the self-consistent simulation of self-organizing liquid systems. AMER CHEMICAL SOC, WASHINGTON.

Klamt, Andreas and Huniar, Uwe and Spycher, Simon and Keldenich, Joerg (2008) COSMOmic: A mechanistic approach to the calculation of membrane-water partition coefficients and internal distributions within membranes and micelles. JOURNAL OF PHYSICAL CHEMISTRY B, 112 (38). pp. 12148-12157. ISSN 1520-6106

Klamt, Andreas and Loschen, Christoph and Wichmann, Karin and Thormann, Michael (2012) COSMOsim3D for drug-similarity, alignment, and COSMOsar3D for molecular field analysis. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 243: 570-COMP. ISSN 0065-7727

Klamt, Andreas and Schwoebel, Johannes (2018) Almost first principle prediction of biomembrane permeabilities with COSMOperm. AMER CHEMICAL SOC, WASHINGTON.

Klamt, Andreas and Thormann, Michael and Wichmann, Karin and Tosco, Paolo (2012) COSMOsar3D: Molecular Field Analysis Based on Local COSMO sigma-Profiles. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 52 (8). pp. 2157-2164. ISSN 1549-9596

Klein, Marius and Rau, Nicholas and Wende, Mirco and Sundermeyer, Joerg and Cheng, Gang and Che, Chi-Ming and Schinabeck, Alexander and Yersin, Hartmut (2020) Cu(I) and Ag(I) Complexes with a New Type of Rigid Tridentate N,P,P-Ligand for Thermally Activated Delayed Fluorescence and OLEDs with High External Quantum Efficiency. CHEMISTRY OF MATERIALS, 32 (24). pp. 10365-10382. ISSN 0897-4756, 1520-5002

Klein, Regina and Zech, Oliver and Maurer, Eva and Kellermeier, Matthias and Kunz, Werner (2011) Oligoether Carboxylates: Task-Specific Room-Temperature Ionic Liquids. JOURNAL OF PHYSICAL CHEMISTRY B, 115 (29). pp. 8961-8969. ISSN 1520-6106

Kottke, Tilman and Dick, Bernhard and Fedorov, Roman and Schlichting, Ilme and Deutzmann, Rainer and Hegemann, Peter (2003) Irreversible photoreduction of flavin in a mutated Phot-LOV1 domain. BIOCHEMISTRY, 42 (33). pp. 9854-9862. ISSN 0006-2960

Kowalski, Konrad and Szczupak, Lukasz and Skiba, Joanna and Abdel-Rahman, Obadah S. and Winter, Rainer F. and Czerwieniec, Rafal and Therrien, Bruno (2014) Synthesis, Structure, and Spectroelectrochemistry of Ferrocenyl-Meldrum's Acid Donor-Acceptor Systems. ORGANOMETALLICS, 33 (18). pp. 4697-4705. ISSN 0276-7333, 1520-6041

Krienke, Hartmut and Vlachy, Vojko and Ahn-Ercan, Gudrun and Bako, Imre (2009) Modeling Tetraalkylammonium Halide Salts in Water: How Hydrophobic and Electrostatic Interactions Shape the Thermodynamic Properties. JOURNAL OF PHYSICAL CHEMISTRY B, 113 (13). pp. 4360-4371. ISSN 1520-6106

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Lima, E. R. A. and Biscaia, E. C. and Bostrom, M. and Tavares, F. W. (2007) Ion-specific forces between a colloidal nanoprobe and a charged surface. LANGMUIR, 23 (14). pp. 7456-7458. ISSN 0743-7463

Lima, E. R. A. and Bostroem, M. and Horinek, D. and Biscaia, E. C. and Kunz, W. and Tavares, F. W. (2008) Co-ion and ion competition effects: Ion distributions close to a hydrophobic solid surface in mixed electrolyte solutions. LANGMUIR, 24 (8). pp. 3944-3948. ISSN 0743-7463

Lima, Eduardo R. A. and Biscaia, Evaristo C. and Bostroem, Mathias and Tavares, Frederico W. and Prausnitz, John M. (2007) Osmotic second virial coefficients and phase diagrams for aqueous proteins from a much-improved Poisson-Boltzmann equation. JOURNAL OF PHYSICAL CHEMISTRY C, 111 (43). pp. 16055-16059. ISSN 1932-7447

Lima, Filipe S. and Chaimovich, Hernan and Cuccovia, Iolanda M. and Horinek, Dominik (2014) Molecular Dynamics Shows That Ion Pairing and Counterion Anchoring Control the Properties of Triflate Micelles: A Comparison with Triflate at the Air/Water Interface. LANGMUIR, 30 (5). pp. 1239-1249. ISSN 0743-7463

Loschen, Christoph and Klamt, Andreas (2012) COSMOquick: A Novel Interface for Fast sigma-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 51 (43). pp. 14303-14308. ISSN 0888-5885

Loschen, Christoph and Klamt, Andreas (2018) Cocrystal Ternary Phase Diagrams from Density Functional Theory and Solvation Thermodynamics. CRYSTAL GROWTH & DESIGN, 18 (9). pp. 5600-5608. ISSN 1528-7483, 1528-7505

Loschen, Christoph and Klamt, Andreas (2014) Prediction of Solubilities and Partition Coefficients in Polymers Using COSMO-RS. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 53 (28). pp. 11478-11487. ISSN 0888-5885

Loschen, Christoph and Klamt, Andreas and Abramov, Yuriy A. (2012) New developments in prediction of solid-state solubility and cocrystallization. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 243: 150-COMP. ISSN 0065-7727

Lottner, E. M. and Slenczka, A. (2020) Anthracene-Argon Clusters Generated in Superfluid Helium Nanodroplets: New Aspects on Cluster Formation and Microsolvation. JOURNAL OF PHYSICAL CHEMISTRY A, 124 (2). pp. 311-321. ISSN 1089-5639, 1520-5215

Lund, Mikael and Vrbka, Lubos and Jungwirth, Pavel (2008) Specific ion binding to nonpolar surface patches of proteins. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130 (35). 11582-+. ISSN 0002-7863

Luy, Jan-Niclas and Tonner, Ralf (2020) Complementary Base Lowers the Barrier in SuFEx Click Chemistry for Primary Amine Nucleophiles. ACS OMEGA, 5 (48). pp. 31432-31439. ISSN 2470-1343

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Magarkar, Aniket and Jurkiewicz, Piotr and Allolio, Christoph and Hof, Martin and Jungwirth, Pavel (2017) Increased Binding of Calcium Ions at Positively Curved Phospholipid Membranes. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8 (2). pp. 518-523. ISSN 1948-7185

Malberg, Jennifer and Lupton, Elizabeth and Schnoeckelborg, Eva-Maria and de Bruin, Bas and Sutter, Joerg and Meyer, Karsten and Hartl, Frantisek and Wolf, Robert (2013) Synthesis and Electronic Structure of Dissymmetrical, Naphthalene-Bridged Sandwich Complexes [Cp ' Fe(mu-C10H8)MCp*](x) (x=0,+1; M = Fe, Ru; Cp ' = eta(5)-C5H2-1,2,4-tBu(3); Cp* = eta(5)-C5Me5). ORGANOMETALLICS, 32 (20). pp. 6040-6052. ISSN 0276-7333, 1520-6041

Mason, Philip E. and Dempsey, Christopher E. and Vrbka, Lubos and Heyda, Jan and Brady, John W. and Jungwirth, Pavel (2009) Specificity of Ion-Protein Interactions: Complementary and Competitive Effects of Tetrapropylammonium, Guanidinium, Sulfate, and Chloride Ions. JOURNAL OF PHYSICAL CHEMISTRY B, 113 (10). pp. 3227-3234. ISSN 1520-6106

Mayer, Michael and Hahn, Maximilian and Gerstl, Florian and Koewer, Thomas and Rink, Simone and Kunz, Werner and Duerkop, Axel and Baeumner, Antje J. (2019) Shedding Light on the Diversity of Surfactant Interactions with Luminol Electrochemiluminescence for Bioanalysis. ANALYTICAL CHEMISTRY, 91 (20). pp. 13080-13087. ISSN 0003-2700, 1520-6882

Mazur, Kamila and Buchner, Richard and Bonn, Mischa and Hunger, Johannes (2014) Hydration of Sodium Alginate in Aqueous Solution. MACROMOLECULES, 47 (2). pp. 771-776. ISSN 0024-9297, 1520-5835

Megyes, Tuende and Balint, Szaboles and Peter, Emanuel and Grosz, Tamas and Bako, Imre and Krienke, Hartmut and Bellissent-Funel, Marie-Claire (2009) Solution Structure of NaNO3 in Water: Diffraction and Molecular Dynamics Simulation Study. JOURNAL OF PHYSICAL CHEMISTRY B, 113 (13). pp. 4054-4064. ISSN 1520-6106

Moeser, Beate and Horinek, Dominik (2014) Unified Description of Urea Denaturation: Backbone and Side Chains Contribute Equally in the Transfer Model. JOURNAL OF PHYSICAL CHEMISTRY B, 118 (1). pp. 107-114. ISSN 1520-6106

Moreno-Gomez, Nicolas and Vargas, Edgar F. and Buchner, Richard (2019) Hydration and Counterion Binding of an Aminomethylated Resorcin[4]arene. JOURNAL OF PHYSICAL CHEMISTRY B, 123 (8). pp. 1840-1846. ISSN 1520-6106

Mortara, Laura and Lima, Filipe da Silva and Cuccovia, Iolanda Midea and Nazet, Andreas and Horinek, Dominik and Buchner, Richard and Chaimovich, Hernan (2018) Specific Ion Effects on Zwitterionic Micelles Are Independent of Interfacial Hydration Changes. LANGMUIR, 34 (37). pp. 11049-11057. ISSN 0743-7463

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Nazet, Andreas and Sokolov, Sophia and Sonnleitner, Thomas and Friesen, Sergej and Buchner, Richard (2017) Densities, Refractive Indices, Viscosities, and Conductivities of Non-Imidazolium Ionic Liquids [Et3S][TFSI], [Et2MeS][TFSI], [BuPy][TFSI], [N-8881][TFA], and [P-14][DCA]. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 62 (9). pp. 2549-2561. ISSN 0021-9568

Neiss, Christian and Saalfrank, Peter (2004) Molecular dynamics simulation of the LOV2 domain from Adiantum capillus-veneris. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 44 (5). pp. 1788-1793. ISSN 0095-2338

Neiss, Christian and Saalfrank, Peter and Parac, Maja and Grimme, Stefan (2003) Quantum chemical calculation of excited states of flavin-related molecules. JOURNAL OF PHYSICAL CHEMISTRY A, 107 (1). pp. 140-147. ISSN 1089-5639

Noell, Gilbert and Avola, Manuele and Lynch, Michelle and Daub, Joerg (2007) Comparison of alternant and nonalternant aromatic bridge systems with respect to their ET-properties. JOURNAL OF PHYSICAL CHEMISTRY C, 111 (7). pp. 3197-3204. ISSN 1932-7447

Noll, Gilbert and Amthor, Stephan and Avola, Manuele and Lambert, Christoph and Daub, Joerg (2007) Charge resonance excitations in 1,3-bis[di(4-methoxyphenyl)aminolazulene radical cations. JOURNAL OF PHYSICAL CHEMISTRY C, 111 (8). pp. 3512-3516. ISSN 1932-7447

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Pluharova, Eva and Vrbka, Lubos and Jungwirth, Pavel (2010) Effect of Surface Pollution on Homogeneous Ice Nucleation: A Molecular Dynamics Study. JOURNAL OF PHYSICAL CHEMISTRY C, 114 (17). pp. 7831-7838. ISSN 1932-7447, 1932-7455

Prokhorov, Anton M. and Hofbeck, Thomas and Czerwieniec, Rafal and Suleymanova, Alfiya F. and Kozhevnikov, Dmitry N. and Yersin, Hartmut (2014) Brightly Luminescent Pt(II) Pincer Complexes with a Sterically Demanding Carboranyl-Phenylpyridine Ligand: A New Material Class for Diverse Optoelectronic Applications. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136 (27). pp. 9637-9642. ISSN 0002-7863

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Rahman, Hafiz M. A. and Hefter, Glenn and Buchner, Richard (2013) Hydrophilic and Hydrophobic Hydration of Sodium Propanoate and Sodium Butanoate in Aqueous Solution. JOURNAL OF PHYSICAL CHEMISTRY B, 117 (7). pp. 2142-2152. ISSN 1520-6106

Rengstl, Doris and Diat, Olivier and Klein, Regina and Kunz, Werner (2013) Influence of Chain Length and Double Bond on the Aqueous Behavior of Choline Carboxylate Soaps. LANGMUIR, 29 (8). pp. 2506-2519. ISSN 0743-7463

Richardi, J. and Fries, P. H. and Krienke, H. (1998) Liquid properties of tetrahydrofuran and methylene chloride via the molecular hypernetted chain approximation. JOURNAL OF PHYSICAL CHEMISTRY B, 102 (26). pp. 5196-5201. ISSN 1089-5647

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Salamanca, Yina P. and Blanco, Luis H. and Buchner, Richard and Vargas, Edgar F. (2012) Electrical Conductivity Studies of Tetraalkylammonium Bromides in Aqueous Solutions at Several Temperatures. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 57 (8). pp. 2203-2210. ISSN 0021-9568

Schinabeck, Alexander and Leitl, Markus J. and Yersin, Hartmut (2018) Dinuclear Cu(I) Complex with Combined Bright TADF and Phosphorescence. Zero-Field Splitting and Spin-Lattice Relaxation Effects of the Triplet State. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9 (11). pp. 2848-2856. ISSN 1948-7185

Schwierz, Nadine and Horinek, Dominik and Liese, Susanne and Pirzer, Tobias and Balzer, Bizan N. and Hugel, Thorsten and Netz, Roland R. (2012) On the Relationship between Peptide Adsorption Resistance and Surface Contact Angle: A Combined Experimental and Simulation Single-Molecule Study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134 (48). pp. 19628-19638. ISSN 0002-7863

Schwierz, Nadine and Horinek, Dominik and Netz, Roland R. (2013) Anionic and Cationic Hofmeister Effects on Hydrophobic and Hydrophilic Surfaces. LANGMUIR, 29 (8). pp. 2602-2614. ISSN 0743-7463

Schwoebel, Johannes A. H. and Ebert, Andrea and Bittermann, Kai and Huniar, Uwe and Goss, Kai-Uwe and Klamt, Andreas (2020) COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence. JOURNAL OF PHYSICAL CHEMISTRY B, 124 (16). pp. 3343-3354. ISSN 1520-6106, 1520-5207

Schwoebel, Johannes A. H. and Preissinger, Markus and Brueggemann, Dieter and Klamt, Andreas (2017) High-Throughput Screening of Working Fluids for the Organic Rankine Cycle (ORC) Based on Conductor-like Screening Model for Realistic Solvation (COSMO-RS) and Thermodynamic Process Simulations. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56 (3). pp. 788-798. ISSN 0888-5885

Shafikov, Marsel Z. and Brandl, Fabian and Dick, Bernhard and Czerwieniec, Rafal (2019) Can Coumarins Break Kasha's Rule? JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10 (21). pp. 6468-6471. ISSN 1948-7185

Shafikov, Marsel Z. and Daniels, Ruth and Kozhevnikov, Valery N. (2019) Unusually Fast Phosphorescence from Ir(III) Complexes via Dinuclear Molecular Design. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10 (22). pp. 7015-7024. ISSN 1948-7185

Shafikov, Marsel Z. and Kozhevnikov, Dmitry N. and Bodensteiner, Michael and Brandl, Fabian and Czerwieniec, Rafal (2016) Modulation of Intersystem Crossing Rate by Minor Ligand Modifications in Cyclometalated Platinum(II) Complexes. INORGANIC CHEMISTRY, 55 (15). pp. 7457-7466. ISSN 0020-1669, 1520-510X

Shafikov, Marsel Z. and Martinscroft, Ross and Hodgson, Craig and Hayer, Anna and Auch, Armin and Kozhevnikov, Valery N. (2021) Non-Stereogenic Dinuclear Ir(III) Complex with a Molecular Rack Design to Afford Efficient Thermally Enhanced Red Emission. INORGANIC CHEMISTRY, 60 (3). pp. 1780-1789. ISSN 0020-1669, 1520-510X

Shafikov, Marsel Z. and Suleymanova, Alfiya F. and Czerwieniec, Rafal and Yersin, Hartmut (2017) Design Strategy for Ag(I)-Based Thermally Activated Delayed Fluorescence Reaching an Efficiency Breakthrough. CHEMISTRY OF MATERIALS, 29 (4). pp. 1708-1715. ISSN 0897-4756, 1520-5002

Shafikov, Marsel Z. and Suleymanova, Alfiya F. and Czerwieniec, Rafal and Yersin, Hartmut (2017) Thermally Activated Delayed Fluorescence from Ag(I) Complexes: A Route to 100% Quantum Yield at Unprecedentedly Short Decay Time. INORGANIC CHEMISTRY, 56 (21). pp. 13274-13285. ISSN 0020-1669, 1520-510X

Shafikov, Marsel Z. and Zaytsev, Andrey and Kozhevnikov, Valery N. (2021) Cyclometalation Geometry of the Bridging Ligand as a Tuning Tool for Photophysics of Dinuclear Ir(III) Complexes. JOURNAL OF PHYSICAL CHEMISTRY C, 125 (37). pp. 20531-20537. ISSN 1932-7447, 1932-7455

Shafikov, Marsel Z. and Zaytsev, Andrey and Suleymanova, Alfiya F. and Brandl, Fabian and Kowalczyk, Aleksandra and Gapinska, Magdalena and Kowalski, Konrad and Kozhevnikov, Valery N. and Czerwieniec, Rafal (2020) Near Infrared Phosphorescent Dinuclear Ir(III) Complex Exhibiting Unusually Slow Intersystem Crossing and Dual Emissive Behavior. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11 (15). pp. 5849-5855. ISSN 1948-7185

Shafikov, Marsel Z. and Zaytsev, Andrey V. and Kozhevnikov, Valery N. (2023) Trinuclear Cyclometalated Iridium(III) Complex Exhibiting Intense Phosphorescence of an Unprecedented Rate. INORGANIC CHEMISTRY, 63 (2). pp. 1317-1327. ISSN 0020-1669, 1520-510X

Shafikov, Marsel Z. and Zaytsev, Andrey V. and Kozhevnikov, Valery N. and Czerwieniec, Rafal (2023) Aligning π-Extended π-Deficient Ligands to Afford Submicrosecond Phosphorescence Radiative Decay Time of Mononuclear Ir(III) Complexes. INORGANIC CHEMISTRY, 62 (2). pp. 810-822. ISSN 0020-1669, 1520-510X

Smith, Adam C. and Plazola, Matthew and Hudson, Phillip S. and Tapavicza, Enrico (2024) Membrane Stabilization of Helical Previtamin D Conformers as Possible Enhancement of Vitamin D Photoproduction. JOURNAL OF PHYSICAL CHEMISTRY B, 128 (37). pp. 8956-8965. ISSN 1520-6106, 1520-5207

Sonnleitner, Thomas and Turton, David A. and Hefter, Glenn and Ortner, Alexander and Waselikowski, Stefan and Walther, Markus and Wynne, Klaas and Buchner, Richard (2015) Ultra-Broadband Dielectric and Optical Kerr-Effect Study of the Ionic Liquids Ethyl and Propylammonium Nitrate. JOURNAL OF PHYSICAL CHEMISTRY B, 119 (29). pp. 8826-8841. ISSN 1520-6106

Stewart, Andrew M. and Shanmugam, Muralidharan and Kutta, Roger J. and Scrutton, Nigel S. and Lovett, Janet E. and Hay, Sam (2022) Combined Pulsed Electron Double Resonance EPR and Molecular Dynamics Investigations of Calmodulin Suggest Effects of Crowding Agents on Protein Structures. BIOCHEMISTRY, 61 (17). pp. 1735-1742. ISSN 0006-2960,

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Thormann, Michael and Klamt, Andreas and Wichmann, Karin (2012) COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 52 (8). pp. 2149-2156. ISSN 1549-9596

Tsurko, Elena N. and Neueder, Roland and Barthel, Josef (2000) Electrolyte conductivity of NaSCN in propan-1-ol and propan-2-ol solutions at temperatures from 228 K to 298 K. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 45 (4). pp. 678-681. ISSN 0021-9568

Tsurko, Elena N. and Neueder, Roland and Held, Christoph and Kunz, Werner (2019) Guanidinium Cation Effect on the Water Activity of Ternary (S)Aminopentanedioic Acid Sodium Salt Solutions at 298.15 and 310.15 K. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64 (3). pp. 1256-1264. ISSN 0021-9568

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Verevkin, Sergey P. and Emel'yanenko, Vladimir N. and Klamt, Andreas (2007) Thermochemistry of chlorobenzenes and chlorophenols: Ambient temperature vapor pressures and enthalpies of phase transitions. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 52 (2). pp. 499-510. ISSN 0021-9568

Voinescu, Alina E. and Touraud, Didier and Lecker, Alois and Pfitzner, Amo and Kunz, Werner and Ninham, Barry W. (2007) Mineralization of CaCO3 in the presence of egg white lysozyme. LANGMUIR, 23 (24). pp. 12269-12274. ISSN 0743-7463

van der Spoel, David and Manzetti, Sergio and Zhang, Haiyang and Klamt, Andreas (2019) Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods. ACS OMEGA, 4 (9). pp. 13772-13781. ISSN 2470-1343

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Watanabe, Hikari and Arai, Nana and Kameda, Yasuo and Buchner, Richard and Umebayashi, Yasuhiro (2020) Effect of Bronsted Acidity on Ion Conduction in Fluorinated Acetic Acid and N-Methylimidazole Equimolar Mixtures as Pseudo-protic Ionic Liquids. JOURNAL OF PHYSICAL CHEMISTRY B, 124 (49). pp. 11157-11164. ISSN 1520-6106, 1520-5207

Wichmann, Karin and Diedenhofen, Michael and Klamt, Andreas (2007) Prediction of blood-brain partitioning and human serum albumin binding based on COSMO-RS sigma-moments. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 47 (1). pp. 228-233. ISSN 1549-9596

Woelki, Stefan and Kohler, Hans-Helmut and Krienke, Hartmut (2008) A singlet reference interation site model theory for solid/liquid interfaces part II: Electrical double layers. JOURNAL OF PHYSICAL CHEMISTRY B, 112 (11). pp. 3365-3374. ISSN 1520-6106

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Zhang, Xin-Xing and Liang, Min and Hunger, Johannes and Buchner, Richard and Maroncelli, Mark (2013) Dielectric Relaxation and Solvation Dynamics in a Prototypical Ionic Liquid plus Dipolar Protic Liquid Mixture: 1-Butyl-3-Methylimidazolium Tetrafluoroborate plus Water. JOURNAL OF PHYSICAL CHEMISTRY B, 117 (49). pp. 15356-15368. ISSN 1520-6106