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• Giribet Claudia G.: IPPP–CLOPPA Analysis of the Hydrogen Bonds of the Adenine–Thymine Base Pair. Is C–H···O the Third Hydrogen Bond?. J. Phys. Chem. A 2024, 128, 7568. <https://doi.org/10.1021/acs.jpca.4c03817>
• Pluta Tadeusz, Skrzyński Grzegorz: Electric Field Dependence of EPR Hyperfine Coupling Constants. J. Phys. Chem. A 2024, 128, 8080. <https://doi.org/10.1021/acs.jpca.4c04480>
• Farina Matteo, Rondino Flaminia, Lapi Andrea, Falconieri Mauro, Gagliardi Serena, Daidone Isabella, Fraschetti Caterina, Bodo Enrico, Filippi Antonello: Applying Computational Spectroscopy Methods to Raman Spectra of Dicationic, Imidazolium-Based, Ionic Liquids. J. Phys. Chem. B 2024, 128, 10650. <https://doi.org/10.1021/acs.jpcb.4c03903>
• Shumberger Brendan M., Fink Ethan H., King Rollin A., Crawford T. Daniel: On the use of property-oriented basis sets for the simulation of vibrational chiroptical spectroscopies. Molecular Physics 2024, 122. <https://doi.org/10.1080/00268976.2023.2293232>
• Kuziemski Arkadiusz, Łączkowski Krzysztof Z., Baranowska-Łączkowska Angelika: Theoretical Investigation of Electric Polarizability in Porphyrin–Zinc and Porphyrin–Zinc–Thiazole Complexes Using Small Property-Oriented Basis Sets. IJMS 2024, 25, 11044. <https://doi.org/10.3390/ijms252011044>
• Hadji Djebar, Bousmaha Kenza, Boumediene Mostefa: NLO azo compounds with sulfonamide groups: A theoretical investigation. Journal of the Indian Chemical Society 2023, 100, 101062. <https://doi.org/10.1016/j.jics.2023.101062>
• Zanolli Zeila, Malcıoğlu Osman Barış, Charlier Jean-Christophe: Carbynes connected to polycyclic aromatic hydrocarbons as potential carriers of diffuse interstellar bands. A&A 2023, 675, L9. <https://doi.org/10.1051/0004-6361/202245721>
• Sharipov Alexander S, Pelevkin Alexey V, Loukhovitski Boris I: A simple semiempirical model for the static polarizability of electronically excited atoms and molecules. Chinese Phys. B 2023, 32, 043301. <https://doi.org/10.1088/1674-1056/ac8342>
• Reiher Markus: Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies. Israel Journal of Chemistry 2022, 62. <https://doi.org/10.1002/ijch.202100101>
• Soyemi Ademola, Szilvási Tibor: Benchmarking Semiempirical QM Methods for Calculating the Dipole Moment of Organic Molecules. J. Phys. Chem. A 2022, 126, 1905. <https://doi.org/10.1021/acs.jpca.1c10144>
• Abella Laura, Autschbach Jochen: Density Functional Response Calculations of Dispersion Coefficients C6 and C9 of Closed- and Open-Shell Systems. J. Phys. Chem. A 2022, 126, 5821. <https://doi.org/10.1021/acs.jpca.2c03610>
• Soulié Clément, Paterson Martin J.: Molecular properties and excited state van der Waals potentials in the NO A2Σ+ + O2 XΣg− collision complex. Phys. Chem. Chem. Phys. 2022, 24, 7983. <https://doi.org/10.1039/D1CP05286A>
• Rusakova Irina L.: Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent Advances. Magnetochemistry 2022, 8, 50. <https://doi.org/10.3390/magnetochemistry8050050>
• Chamorro Yuly, Flórez Edison, Maldonado Alejandro, Aucar Gustavo, Restrepo Albeiro: Microsolvation of heavy halides. Int J of Quantum Chemistry 2021, 121. <https://doi.org/10.1002/qua.26571>
• Jørgensen Maria W., Sauer Stephan P. A.: Benchmarking anisotropic polarizabilities for 14 (hetero)‐aromatic molecules at RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, CCSD and CC3 levels. Int J of Quantum Chemistry 2021, 121. <https://doi.org/10.1002/qua.26593>
• Kashinski David O., Radziewicz Tyler J., Suarez Matthew G., Stephens Constantine C., Byrd Edward F. C.: Density functional theory calculation of the Renner–Teller effect in NCO: Preliminary assessment of exact exchange energy on the accuracy of the Renner coefficient. Int J of Quantum Chemistry 2021, 121. <https://doi.org/10.1002/qua.26804>
• Hadji Djebar: Phosphates branching effect on the structure, linear and NLO properties of linear phosphazenes. Materials Chemistry and Physics 2021, 262, 124280. <https://doi.org/10.1016/j.matchemphys.2021.124280>
• Khan Alamgir, Vazquez Pedro Antônio Muniz, Fernandes Raquel Maria Trindade: Assessment of the proposed pseudo-potential theoretical model for the static and dynamic Raman scattering intensities: Multivariate statistical approach to quantum-chemistry protocols. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2021, 245, 118891. <https://doi.org/10.1016/j.saa.2020.118891>
• Franzke Yannick J., Mack Fabian, Weigend Florian: NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework. J. Chem. Theory Comput. 2021, 17, 3974. <https://doi.org/10.1021/acs.jctc.1c00167>
• Lao Ka Un, Yang Yan, DiStasio Robert A.: Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes. Phys. Chem. Chem. Phys. 2021, 23, 5773. <https://doi.org/10.1039/D0CP05638C>
• Rusakov Yuriy Yu., Rusakova Irina L.: An efficient method for generating property-energy consistent basis sets. New pecJ-n (n = 1, 2) basis sets for high-quality calculations of indirect nuclear spin–spin coupling constants involving 1H, 13C, 15N, and 19F nuclei. Phys. Chem. Chem. Phys. 2021, 23, 14925. <https://doi.org/10.1039/D1CP01984H>
• Jaworski Aleksander, Hedin Niklas: Local energy decomposition analysis and molecular properties of encapsulated methane in fullerene (CH4@C60). Phys. Chem. Chem. Phys. 2021, 23, 21554. <https://doi.org/10.1039/D1CP02333K>
• Brand Manuel, Ahmadzadeh Karan, Li Xin, Rinkevicius Zilvinas, Saidi Wissam A., Norman Patrick: Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations. The Journal of Chemical Physics 2021, 154. <https://doi.org/10.1063/5.0040009>
• Aina Alex A., Misquitta Alston J., Price Sarah L.: A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction. The Journal of Chemical Physics 2021, 154. <https://doi.org/10.1063/5.0043746>
• Somogyi W., Yurchenko S. N., Yachmenev A.: Calculation of electric quadrupole linestrengths for diatomic molecules: Application to the H2, CO, HF, and O2 molecules. The Journal of Chemical Physics 2021, 155. <https://doi.org/10.1063/5.0063256>
• Rappoport Dmitrij: Property-optimized Gaussian basis sets for lanthanides. The Journal of Chemical Physics 2021, 155. <https://doi.org/10.1063/5.0065611>
• Ferrari Brian C., Bennett Chris J.: A computational investigation of the equilibrium geometries, energetics, vibrational frequencies, infrared intensities and Raman activities of C2Oy (y = 3, 4) species. Molecular Physics 2021, 119, e1837404. <https://doi.org/10.1080/00268976.2020.1837404>
• Ruan Victor, Sharma Arun K.: Polarizability of Pyruvate Anion in Small Water Clusters. J. Comput. Biophys. Chem. 2021, 20, 225. <https://doi.org/10.1142/S2737416521500095>
• Thi Thanh Hai Nguyen, Bui Thanh Q., Thi Ai My Tran, Thi Phuong Loan Huynh, Thai Hoa Tran, Tu Quy Phan, Thi Thu Thuy Nguyen, Thanh Nhan Dang, Thi Ai Nhung Nguyen, Femoni Cristina: In Silico Inhibitability of Copper Carbenes and Silylenes against Rhizoctonia solani and Magnaporthe oryzae. Journal of Chemistry 2021, 2021, 1. <https://doi.org/10.1155/2021/5555521>
• Gawrilow Maxim, Suhm Martin A.: Quantifying Conformational Isomerism in Chain Molecules by Linear Raman Spectroscopy: The Case of Methyl Esters. Molecules 2021, 26, 4523. <https://doi.org/10.3390/molecules26154523>
• Maringolo Milena Palhares, Tello Ana Cristina Mora, Guimarães Amanda Ribeiro, Alves Júlia Maria Aragon, das Chagas Alves Lima Francisco, Longo Elson, da Silva Albérico Borges Ferreira: On polarization functions for Gaussian basis sets. J Mol Model 2020, 26. <https://doi.org/10.1007/s00894-020-04538-7>
• Daga Loredana Edith, Civalleri Bartolomeo, Maschio Lorenzo: Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations. J. Chem. Theory Comput. 2020, 16, 2192. <https://doi.org/10.1021/acs.jctc.9b01004>
• Jørgensen Maria W., Faber Rasmus, Ligabue Andrea, Sauer Stephan P. A.: Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods. J. Chem. Theory Comput. 2020, 16, 3006. <https://doi.org/10.1021/acs.jctc.9b01300>
• Zapata Juan Camilo, McKemmish Laura K.: Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory. J. Phys. Chem. A 2020, 124, 7538. <https://doi.org/10.1021/acs.jpca.0c06736>
• Nariyangadu Sesha Bamini, Choedak Tenzin, Malar Ezekiel Joy Padma, Chen Junsheng, Thyrhaug Erling, Kumar Pushpendra, Zhou Jinming, Yechuri Vidyalakshmi, Pal Suman Kalyan, Lidin Sven, Thangadhorai Kejalakshmy Namassivayane, Karki Khadga J., Pullerits Tönu: New Nonlinear Optical Crystal of Rhodamine 590 Acid Phthalate. ACS Omega 2020, 5, 20863. <https://doi.org/10.1021/acsomega.0c02303>
• Jørgensen Maria W., Sauer Stephan P. A.: Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels. The Journal of Chemical Physics 2020, 152. <https://doi.org/10.1063/5.0011195>
• Scheurer Maximilian, Fransson Thomas, Norman Patrick, Dreuw Andreas, Rehn Dirk R.: Complex excited state polarizabilities in the ADC/ISR framework. The Journal of Chemical Physics 2020, 153. <https://doi.org/10.1063/5.0012120>
• Lehtola Susi: A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules. Int J of Quantum Chemistry 2019, 119. <https://doi.org/10.1002/qua.25968>
• Sharipov Alexander S., Loukhovitski Boris I.: Small atomic clusters: quantum chemical research of isomeric composition and physical properties. Struct Chem 2019, 30, 2057. <https://doi.org/10.1007/s11224-019-01417-7>
• Hrivnák Tomáš, Budzák Šimon, Reis Heribert, Zaleśny Robert, Carbonnière Philippe, Medveď Miroslav: Electric properties of hydrated uracil: From micro- to macrohydration. Journal of Molecular Liquids 2019, 275, 338. <https://doi.org/10.1016/j.molliq.2018.11.044>
• Kaur Jaspreet, Ospadov Egor, Staroverov Viktor N.: What Is the Accuracy Limit of Adiabatic Linear-Response TDDFT Using Exact Exchange–Correlation Potentials and Approximate Kernels?. J. Chem. Theory Comput. 2019, 15, 4956. <https://doi.org/10.1021/acs.jctc.9b00618>
• Katsyuba Sergey A., Zvereva Elena E., Grimme Stefan: Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method. J. Phys. Chem. A 2019, 123, 3802. <https://doi.org/10.1021/acs.jpca.9b01688>
• Skrzyński Grzegorz, Radula-Janik Klaudia, Kupka Teobald, Pluta Tadeusz: Dynamic Polarizability and Higher-Order Electric Properties of Fluorene, Carbazole, and Dibenzofuran. J. Phys. Chem. A 2019, 123, 9753. <https://doi.org/10.1021/acs.jpca.9b06889>
• Hodecker Manuel, Rehn Dirk R., Norman Patrick, Dreuw Andreas: Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities. The Journal of Chemical Physics 2019, 150. <https://doi.org/10.1063/1.5081665>
• Beaujean Pierre, Champagne Benoît: Coupled cluster investigation of the vibrational and electronic second and third harmonic scattering hyperpolarizabilities of the water molecule. The Journal of Chemical Physics 2019, 151. <https://doi.org/10.1063/1.5110375>
• Allan Michael, Čurík Roman, Čársky Petr: Coupling of electronic and nuclear motion in a negative ion resonance: Experimental and theoretical study of benzene. The Journal of Chemical Physics 2019, 151. <https://doi.org/10.1063/1.5110677>
• Sharipov Alexander S, Loukhovitski Boris I, Pelevkin Alexey V, Kobtsev Vitaly D, Kozlov Dimitrii N: Polarizability of electronically excited molecular oxygen: theory and experiment. J. Phys. B: At. Mol. Opt. Phys. 2019, 52, 045101. <https://doi.org/10.1088/1361-6455/aaf9d9>
• Chowdhury Unmesh Dutta, Bag Arijit: Excited state hyperpolarizability of LiAlH4 computed at the FSMRCCSD level and its use for mixed-frequency laser. Theor Chem Acc 2018, 137. <https://doi.org/10.1007/s00214-018-2203-6>
• Misquitta Alston J., Stone Anthony J.: ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure. Theor Chem Acc 2018, 137. <https://doi.org/10.1007/s00214-018-2371-4>
• Banerjee Paramita, Nandi Prasanta K.: Hydrides, alkalides, and halides of calcium metal chain: electronic structure and NLO property. Struct Chem 2018, 29, 859. <https://doi.org/10.1007/s11224-017-1069-x>
• Johnson T.J., Aker P.M., Scharko N.K., Williams S.D.: Quantitative infrared and near-infrared gas-phase spectra for pyridine: Absolute intensities and vibrational assignments. Journal of Quantitative Spectroscopy and Radiative Transfer 2018, 206, 355. <https://doi.org/10.1016/j.jqsrt.2017.11.023>
• Howard J. Coleman, Sowndarya S. V. Shree, Ansari Imaad M., Mach Taylor J., Baranowska-Łączkowska Angelika, Crawford T. Daniel: Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory. J. Phys. Chem. A 2018, 122, 5962. <https://doi.org/10.1021/acs.jpca.8b04183>
• Bhattarai Ashish, Crampton Kevin T., Joly Alan G., Kovarik Libor, Hess Wayne P., El-Khoury Patrick Z.: Imaging the Optical Fields of Functionalized Silver Nanowires through Molecular TERS. J. Phys. Chem. Lett. 2018, 9, 7105. <https://doi.org/10.1021/acs.jpclett.8b03324>
• Hatua Kaushik, Mondal Avijit, Nandi Prasanta K.: Static second hyperpolarizability of inverse sandwich compounds (M1–C5H5–M2) of alkali (M1 = Li, Na, K) and alkaline earth metals (M2 = Be, Mg, Ca). Phys. Chem. Chem. Phys. 2018, 20, 13331. <https://doi.org/10.1039/C8CP01210E>
• Kozłowska Justyna, Schwilk Max, Roztoczyńska Agnieszka, Bartkowiak Wojciech: Assessment of DFT for endohedral complexes' dipole moment: PNO-LCCSD-F12 as a reference method. Phys. Chem. Chem. Phys. 2018, 20, 29374. <https://doi.org/10.1039/C8CP05928D>
• Glasbrenner Michael, Vogler Sigurd, Ochsenfeld Christian: Gauge-origin dependence in electronic g-tensor calculations. The Journal of Chemical Physics 2018, 148. <https://doi.org/10.1063/1.5028454>
• Pelevkin Alexey V, Sharipov Alexander S: Reactions of electronically excited molecular nitrogen with H2 and H2O molecules: theoretical study. J. Phys. D: Appl. Phys. 2018, 51, 184003. <https://doi.org/10.1088/1361-6463/aab97f>
• Budzák Šimon, Jaunet‐Lahary Titouan, Laurent Adèle D., Laurence Christian, Medved' Miroslav, Jacquemin Denis: Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas‐Phase Calculations to Implicit and Explicit Solvation Models. Chemistry A European J 2017, 23, 4108. <https://doi.org/10.1002/chem.201604619>
• Myneni Hemanadhan, Casida Mark E.: On the calculation of Δ〈Sˆ2〉 for electronic excitations in time-dependent density-functional theory. Computer Physics Communications 2017, 213, 72. <https://doi.org/10.1016/j.cpc.2016.12.011>
• Tolstykh Maxim V., Nelyubina Yulia V., Kotov Vitalii Yu.: Effect of ion solvation in binary solvents on the stability of ion pairs. Mendeleev Communications 2017, 27, 78. <https://doi.org/10.1016/j.mencom.2017.01.025>
• Pradeepa S. Jone, Boobalan Maria Susai, Tamilvendan D., Sundaraganesan N., Sebastian S., Qian Kun: Spectra, electronic structure and molecular docking investigations on 3-(phenyl(p-tolylamino)methyl)naphthalen-2-ol – An experimental and computational approach. Journal of Molecular Structure 2017, 1135, 53. <https://doi.org/10.1016/j.molstruc.2017.01.020>
• Wu Xiaojing, Teuler Jean-Marie, Cailliez Fabien, Clavaguéra Carine, Salahub Dennis R., de la Lande Aurélien: Simulating Electron Dynamics in Polarizable Environments. J. Chem. Theory Comput. 2017, 13, 3985. <https://doi.org/10.1021/acs.jctc.7b00251>
• Kashinski D. O., Chase G. M., Nelson R. G., Di Nallo O. E., Scales A. N., VanderLey D. L., Byrd E. F. C.: Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets. J. Phys. Chem. A 2017, 121, 2265. <https://doi.org/10.1021/acs.jpca.6b12147>
• Bruner Adam, Hernandez Samuel, Mauger François, Abanador Paul M., LaMaster Daniel J., Gaarde Mette B., Schafer Kenneth J., Lopata Kenneth: Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State. J. Phys. Chem. Lett. 2017, 8, 3991. <https://doi.org/10.1021/acs.jpclett.7b01652>
• Craddock Travis J. A., Kurian Philip, Preto Jordane, Sahu Kamlesh, Hameroff Stuart R., Klobukowski Mariusz, Tuszynski Jack A.: Anesthetic Alterations of Collective Terahertz Oscillations in Tubulin Correlate with Clinical Potency: Implications for Anesthetic Action and Post-Operative Cognitive Dysfunction. Sci Rep 2017, 7. <https://doi.org/10.1038/s41598-017-09992-7>
• Fransson Thomas, Rehn Dirk R., Dreuw Andreas, Norman Patrick: Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator. The Journal of Chemical Physics 2017, 146. <https://doi.org/10.1063/1.4977039>
• Sharipov Alexander S, Loukhovitski Boris I, Starik Alexander M: The influence of vibrations of polyatomic molecules on dipole moment and static dipole polarizability: theoretical study. J. Phys. B: At. Mol. Opt. Phys. 2017, 50, 165101. <https://doi.org/10.1088/1361-6455/aa7f80>
• Baranowska-Łączkowska Angelika: Efficient polarized basis sets for evaluation of static and dynamic molecular electric properties. Int. J. Quantum Chem. 2016, 116, 1084. <https://doi.org/10.1002/qua.25139>
• Carmona-Espíndola Javier, Gázquez José L., Vela Alberto, Trickey S.B.: Temperature effects in static and dynamic polarizabilities from distinct generalized gradient approximation exchange-correlation functionals. Chemical Physics Letters 2016, 664, 77. <https://doi.org/10.1016/j.cplett.2016.10.014>
• Jone Pradeepa S., Tamilvendan D., Susai Boobalan Maria, Sundaraganesan N.: Vibrational and structural observations upon 3-((1H-benzo[d]imidazol-1-yl)methyl)naphthalen-2-ol from spectral and DFT computing approaches. Journal of Molecular Structure 2016, 1112, 33. <https://doi.org/10.1016/j.molstruc.2016.01.026>
• Misquitta Alston J., Stone Anthony J.: Ab Initio Atom–Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer. J. Chem. Theory Comput. 2016, 12, 4184. <https://doi.org/10.1021/acs.jctc.5b01241>
• Budzák Šimon, Laurent Adéle D., Laurence Christian, Medved’ Miroslav, Jacquemin Denis: Solvatochromic Shifts in UV–Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N-Oxide. J. Chem. Theory Comput. 2016, 12, 1919. <https://doi.org/10.1021/acs.jctc.6b00149>
• Duan Sai, Tian Guangjun, Luo Yi: Theory for Modeling of High Resolution Resonant and Nonresonant Raman Images. J. Chem. Theory Comput. 2016, 12, 4986. <https://doi.org/10.1021/acs.jctc.6b00592>
• Szarek Paweł: Capacitance, the Next of Kin to Chemical Softness and Density of States, an Unexpected Perk of Being the “Middle Child”. J. Phys. Chem. C 2016, 120, 17175. <https://doi.org/10.1021/acs.jpcc.6b03752>
• Bhaskaran-Nair Kiran, Kowalski Karol, Shelton William A.: Coupled cluster Green function: Model involving single and double excitations. The Journal of Chemical Physics 2016, 144. <https://doi.org/10.1063/1.4944960>
• Musiał Monika, Lupa Łukasz, Kucharski Stanisław A.: Equation-of-motion coupled cluster method for the description of the high spin excited states. The Journal of Chemical Physics 2016, 144. <https://doi.org/10.1063/1.4946031>
• Mitxelena Ion, Piris Mario: Molecular electric moments calculated by using natural orbital functional theory. The Journal of Chemical Physics 2016, 144. <https://doi.org/10.1063/1.4951685>
• Saidi Wissam A., Norman Patrick: Polarizabilities and van der Waals C6 coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms. The Journal of Chemical Physics 2016, 145. <https://doi.org/10.1063/1.4955193>
• Beaujean Pierre, Champagne Benoît: Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol, and dimethyl ether. The Journal of Chemical Physics 2016, 145. <https://doi.org/10.1063/1.4958736>
• Yoshizawa Terutaka, Zou Wenli, Cremer Dieter: Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method. The Journal of Chemical Physics 2016, 145. <https://doi.org/10.1063/1.4964765>
• Nanda Kaushik D., Krylov Anna I.: Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks. The Journal of Chemical Physics 2016, 145. <https://doi.org/10.1063/1.4967860>
• Loukhovitski Boris I, Sharipov Alexander S, Starik Alexander M: Influence of vibrations and rotations of diatomic molecules on their physical properties: I. Dipole moment and static dipole polarizability. J. Phys. B: At. Mol. Opt. Phys. 2016, 49, 125102. <https://doi.org/10.1088/0953-4075/49/12/125102>
• Sauer Stephan P.A., Paidarová Ivana, Čársky Petr, Čurík Roman: Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations. Eur. Phys. J. D 2016, 70. <https://doi.org/10.1140/epjd/e2016-70084-x>
• Ghosh Anirban, Chaudhuri Rajat K., Chattopadhyay Sudip, Mahapatra Uttam Sinha: Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation. J. Comput. Chem. 2015, 36, 1954. <https://doi.org/10.1002/jcc.24037>
• Medveď Miroslav, Budzák Šimon, Pluta Tadeusz: Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects. Theor Chem Acc 2015, 134. <https://doi.org/10.1007/s00214-015-1678-7>
• Jara-Cortés Jesús, Rocha-Rinza Tomás, Hernández-Trujillo Jesús: Electron density analysis of aromatic complexes in excited electronic states: The benzene and naphthalene excimers. Computational and Theoretical Chemistry 2015, 1053, 220. <https://doi.org/10.1016/j.comptc.2014.09.031>
• Bhaskaran-Nair Kiran, Kowalski Karol, Jarrell Mark, Moreno Juana, Shelton William A.: Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes. Chemical Physics Letters 2015, 641, 146. <https://doi.org/10.1016/j.cplett.2015.10.071>
• Zaleśny Robert, Baranowska-Łączkowska Angelika, Medveď Miroslav, Luis Josep M.: Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities. J. Chem. Theory Comput. 2015, 11, 4119. <https://doi.org/10.1021/acs.jctc.5b00434>
• Carrera Álvaro, Marceca Ernesto: Electric Deflection of Middle-Size Ammonia Clusters Containing (e–, Na+) Pairs. J. Phys. Chem. A 2015, 119, 4207. <https://doi.org/10.1021/acs.jpca.5b00447>
• Medveď Miroslav, Budzák Šimon, Laurent Adèle D., Jacquemin Denis: Direct and Indirect Effects of Dispersion Interactions on the Electric Properties of Weakly Bound Complexes. J. Phys. Chem. A 2015, 119, 3112. <https://doi.org/10.1021/acs.jpca.5b00842>
• Jensen Frank: Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding. J. Chem. Theory Comput. 2015, 11, 132. <https://doi.org/10.1021/ct5009526>
• Kesharwani Manoj K., Brauer Brina, Martin Jan M. L.: Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?. J. Phys. Chem. A 2015, 119, 1701. <https://doi.org/10.1021/jp508422u>
• Gong Zu-Yong, Duan Sai, Tian Guangjun, Jiang Jun, Xu Xin, Luo Yi: Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations. Phys. Chem. Chem. Phys. 2015, 17, 12698. <https://doi.org/10.1039/C5CP01378J>
• Zawadzki Magdalena M., Thompson James O. F., Burgess Emma A., Paterson Martin J., Townsend Dave: Time-resolved photoionization spectroscopy of mixed Rydberg-valence states: indole case study. Phys. Chem. Chem. Phys. 2015, 17, 26659. <https://doi.org/10.1039/C5CP04645A>
• Čurík R., Čársky P., Allan M.: Electron-impact vibrational excitation of cyclopropane. The Journal of Chemical Physics 2015, 142. <https://doi.org/10.1063/1.4917304>
• Gledhill Jonathan D., Tozer David J.: System-dependent exchange–correlation functional with exact asymptotic potential and εHOMO ≈ − I. The Journal of Chemical Physics 2015, 143. <https://doi.org/10.1063/1.4926397>
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• Sadlej Andrzej J.: Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties. Theoret. Chim. Acta 1991, 81, 45. <https://doi.org/10.1007/BF01113377>
• Sadlej Andrzej J.: Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties. Theoret. Chim. Acta 1991, 79, 123. <https://doi.org/10.1007/BF01127101>
• Legon A.C., Wallwork A.L., Fowler P.W.: Nuclear quadrupole coupling constant in dinitrogen: a determination from the rotational spectrum of N2...HCCH. Chemical Physics Letters 1991, 184, 175. <https://doi.org/10.1016/0009-2614(91)87183-C>
• Sanchez de Merás Alfredo M., Jensen Hans Jørgen Aa., Jørgensen Poul, Olsen Jeppe: Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea. Chemical Physics Letters 1991, 186, 379. <https://doi.org/10.1016/0009-2614(91)90195-F>
• Ford George P., Herman P.S., Lane Pat, Murray Jane S., Politzer Peter, Lazzeretti P., Tossell J.A.: Comparison of the relative stabilities of polycyclic aryl nitrenium ions and arylmethyl cations: ab initio and semiempirical molecular orbital calculations. Journal of Molecular Structure: THEOCHEM 1991, 236, 269. <https://doi.org/10.1016/0166-1280(91)80030-C>
• Latajka Zdzis��aw: Basis sets for molecular interactions. Journal of Molecular Structure: THEOCHEM 1991, 251, 245. <https://doi.org/10.1016/0166-1280(91)85148-Z>
• Sadlej Andrzej J., Urban Miroslav: Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties. Journal of Molecular Structure: THEOCHEM 1991, 234, 147. <https://doi.org/10.1016/0166-1280(91)89010-X>
• Latajka Zdzis��aw, Scheiner Steve: Correlated proton transfer potentials. (HO-H-OH)��� and (H2O-H-OH2)+. Journal of Molecular Structure: THEOCHEM 1991, 234, 373. <https://doi.org/10.1016/0166-1280(91)89024-U>
• Alcam�� M., M�� O., Y����ez M., Latajka Zdzis��aw, Scheiner Steve, Sokalski W.Andrzej, Roszak Szczepan M.: An AB initio molecular orbital study of the structure, energetics and bond activation of Al+ complexes. Journal of Molecular Structure: THEOCHEM 1991, 234, 357. <https://doi.org/10.1016/0166-1280(91)89025-V>
• Diercksen Geerd H.F., Sadlej Andrzej J.: Ground state electric properties of NaH. Chemical Phys 1991, 158, 9. <https://doi.org/10.1016/0301-0104(91)87050-6>
• Diercksen Geerd H.F., Sadlej Andrzej J., Urban Miroslav: Electric properties of ionic diatoms: BeO. Chemical Phys 1991, 158, 19. <https://doi.org/10.1016/0301-0104(91)87051-V>
• Chal/asiński G., Szczȩśniak M. M., Cieplak P., Scheiner S.: A b i n i t i o study of intermolecular potential of H2O trimer. The Journal of Chemical Physics 1991, 94, 2873. <https://doi.org/10.1063/1.459809>
• Chal/asiński G., Szczȩśniak M. M., Scheiner S.: A b i n i t i o study of the intermolecular potential of Ar–H2O. The Journal of Chemical Physics 1991, 94, 2807. <https://doi.org/10.1063/1.459857>
• Spackman Mark A.: Time-dependent Hartree–Fock second-order molecular properties with a moderately sized basis set. I. The frequency dependence of the dipole polarizability. The Journal of Chemical Physics 1991, 94, 1288. <https://doi.org/10.1063/1.460038>
• Chal/asiński G., Szczȩśniak M. M., Kukawska-Tarnawska B.: Ab initio study of intermolecular potential for ArHCl. The Journal of Chemical Physics 1991, 94, 6677. <https://doi.org/10.1063/1.460244>
• Lazzeretti Paolo, Malagoli Massimo, Zanasi Riccardo: Virial sum rules for nuclear electric shieldings and geometrical derivatives of dipole and quadrupole molecular moments. The Journal of Chemical Physics 1991, 94, 448. <https://doi.org/10.1063/1.460360>
• Sekino Hideo, Bartlett Rodney J.: Hyperpolarizabilities of molecules with frequency dependence and electron correlation. The Journal of Chemical Physics 1991, 94, 3665. <https://doi.org/10.1063/1.460705>
• Sadlej Andrzej J.: The dipole moment of AuH. The Journal of Chemical Physics 1991, 95, 2614. <https://doi.org/10.1063/1.460914>
• Zhang Q., Sabelli N., Buch V.: Potential energy surface of H⋅⋅⋅H2O. The Journal of Chemical Physics 1991, 95, 1080. <https://doi.org/10.1063/1.461136>
• Gay David H., Dai Houfeng, Beck Donald R.: Obtaining accurate pressure second virial coefficients for methane from an a b i n i t i o pair potential. The Journal of Chemical Physics 1991, 95, 9106. <https://doi.org/10.1063/1.461189>
• Åstrand P.-O., Wallqvist A., Karlström G., Linse P.: Properties of urea–water solvation calculated from a new a b i n i t i o polarizable intermolecular potential. The Journal of Chemical Physics 1991, 95, 8419. <https://doi.org/10.1063/1.461271>
• Rybak Stanisl/aw, Jeziorski Bogumil/, Szalewicz Krzysztof: Many-body symmetry-adapted perturbation theory of intermolecular interactions. H2O and HF dimers. The Journal of Chemical Physics 1991, 95, 6576. <https://doi.org/10.1063/1.461528>
• Szczȩśniak Mal/gorzata M., Kendall Rick A., Chal/asiński Grzegorz: A b i n i t i o study of the nonadditive effects in the trimer of ammonia. The Journal of Chemical Physics 1991, 95, 5169. <https://doi.org/10.1063/1.461685>
• Urban Miroslav, Sadlej Andrzej J.: A study of the accuracy of the CCSD+T(CCSD) approximation. Electric properties of KH and RbH. The Journal of Chemical Physics 1991, 95, 5490. <https://doi.org/10.1063/1.461829>
• Woliński K., Sadlej A.J., Karlström G.: Molecular quadrupole moments. Molecular Physics 1991, 72, 425. <https://doi.org/10.1080/00268979100100331>
• Fowler P.W., Sadlej A.J.: Correlated studies of electric properties of ionic molecules: alkali and alkaline-earth hydrides, halides and chalcogenides. Molecular Physics 1991, 73, 43. <https://doi.org/10.1080/00268979100101041>
• Fowler P.W., Steiner E.: Paramagnetic closed-shell molecules: the isoelectronic series CH⁺, BH and BeH^-. Mole Phys 1991, 74, 1147. <https://doi.org/10.1080/00268979100102871>
• Sadlej Andrzej J., Urban Miroslav, Gropen Odd: Relativistic and electron-correlation contributions to the dipole polarizability of the alkaline-earth-metal atoms Ca, Sr, and Ba. Phys. Rev. A 1991, 44, 5547. <https://doi.org/10.1103/PhysRevA.44.5547>
• Urban Miroslav, Sadlej Andrzej J.: The nuclear quadrupole moment of Li: Refined calculations of electric field gradients in LiH, LiF, and LiCl. Chemical Physics Letters 1990, 173, 157. <https://doi.org/10.1016/0009-2614(90)80070-T>
• Jaroszewski Lukasz, Lesyng Bogdan, Tanner John J., McCammon J.Andrew: Ab initio study of proton transfer in [H3N−H−NH3]+ and [H3N−H−OH2]+. Chemical Physics Letters 1990, 175, 282. <https://doi.org/10.1016/0009-2614(90)80111-P>
• Lazzeretti P., Malagoli M., Zanasi R.: Coupled Hartree-Fock calculations of atomic polar tensors and the dipole polarisability of the benzene molecule. Chemical Physics Letters 1990, 167, 101. <https://doi.org/10.1016/0009-2614(90)85078-Q>
• Fowler P.W., Diercksen G.H.F.: Polarisabilities of triply bonded molecules: The 14- and 26-electron systems CN−, N2, HCN, C2H2, C2N2, HC3N and C4H2. Chemical Physics Letters 1990, 167, 105. <https://doi.org/10.1016/0009-2614(90)85079-R>
• Cybulski Sławomir M., Scheiner Steve: Comparison of Morokuma and perturbation theory approaches to decomposition of interaction energy. (NH4)+…NH3. Chemical Physics Letters 1990, 166, 57. <https://doi.org/10.1016/0009-2614(90)87050-2>
• Sadlej J.: Ab initio studies of the structures and energies of the N2O���He and CO2���He complexes. Journal of Molecular Structure: THEOCHEM 1990, 209, 231. <https://doi.org/10.1016/0166-1280(90)80078-3>
• Slanina Zden��k: Isomeric stability interplay in the N2O-HF(g) system. Journal of Molecular Structure: THEOCHEM 1990, 209, 149. <https://doi.org/10.1016/0166-1280(90)85052-O>
• Špirko Vladimir, Aa. Jensen Hans Jørgen, Jørgensen Poul: Dipole polarizability surfaces of ammonia. Chemical Phys 1990, 144, 343. <https://doi.org/10.1016/0301-0104(90)80099-J>
• Fowler P.W.: Dispersion dipoles, quadrupoles and electric-field gradients. Chemical Phys 1990, 143, 447. <https://doi.org/10.1016/0301-0104(90)87024-6>
• Grant A.J., Pickup B.T.: An analysis of molecular response properties. Chemical Physics Letters 1990, 174, 523. <https://doi.org/10.1016/S0009-2614(90)87190-3>
• Fowler Patrick W., Špirko Vladimír: Theoretical 14N nuclear quadrupole coupling surface for ammonia. J. Chem. Soc., Faraday Trans. 1990, 86, 1991. <https://doi.org/10.1039/FT9908601991>
• Cybulski S. M., Chal/asiński G., Moszyński R.: On decomposition of second-order Mo/ller–Plesset supermolecular interaction energy and basis set effects. The Journal of Chemical Physics 1990, 92, 4357. <https://doi.org/10.1063/1.457743>
• Szczȩśniak M. M., Chal/asiński G., Cybulski S. M., Scheiner S.: Intermolecular potential of the methane dimer and trimer. The Journal of Chemical Physics 1990, 93, 4243. <https://doi.org/10.1063/1.458757>
• Koch Henrik, Jensen Hans Jo/rgen Aa., Jo/rgensen Poul, Helgaker Trygve: Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O. The Journal of Chemical Physics 1990, 93, 3345. <https://doi.org/10.1063/1.458815>
• Kisiel Z., Fowler P. W., Legon A. C.: Rotational spectrum, structure, and chlorine nuclear quadrupole tensor of the vinyl fluoride–HCl dimer. The Journal of Chemical Physics 1990, 93, 3054. <https://doi.org/10.1063/1.458839>
• Kisiel Z., Fowler P. W., Legon A. C., Devanne D., Dixneuf P.: An investigation of hydrogen bonding between HCl and vinylacetylene: A molecule with two different π-acceptor sites. The Journal of Chemical Physics 1990, 93, 6249. <https://doi.org/10.1063/1.458994>
• Kellö Vladimir, Sadlej Andrzej J.: Estimates of relativistic contributions to molecular properties. The Journal of Chemical Physics 1990, 93, 8122. <https://doi.org/10.1063/1.459342>
• Fowler P. W., Jo/rgensen P., Olsen J.: C 6 dispersion coefficients in multiconfiguration self-consistent field linear response theory. The Journal of Chemical Physics 1990, 93, 7256. <https://doi.org/10.1063/1.459448>
• Packer M.J., Raynes W.T.: Electric field effects on the ¹³C and ¹⁹F nuclear shielding in HF and CH₃F. Mole Phys 1990, 69, 391. <https://doi.org/10.1080/00268979000100291>
• Fowler P. W.: A User's Guide to Polarisabilities and Dispersion Coefficients for Ions in Crystals. Molecular Simulation 1990, 4, 313. <https://doi.org/10.1080/08927029008022394>
• Špirko Vladimir, Diercksen Geerd H.F., Sadlej Andrzej J., Urban Miroslav: Vibrational spectrum of FHF− from high-level correlated calculations of potential energy surfaces. Chemical Physics Letters 1989, 161, 519. <https://doi.org/10.1016/0009-2614(89)87032-0>
• Chal/asiński G., Cybulski S. M., Szczȩśniak M. M., Scheiner S.: Analysis of the potential energy surface of Ar–NH3. The Journal of Chemical Physics 1989, 91, 7809. <https://doi.org/10.1063/1.457249>
• Chal/asiński G., Cybulski S. M., Szcze̢śniak M. M., Scheiner S.: Nonadditive effects in HF and HCl trimers. The Journal of Chemical Physics 1989, 91, 7048. <https://doi.org/10.1063/1.457322>