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	1.	Current densities and nucleus-independent chemical shift maps from reciprocal-space density functional perturbation theory calculations. [electronic resource] by Sebastiani, Daniel Producer: 20070622 In: Chemphyschem : a European journal of chemical physics and physical chemistry vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	2.	Methyl rotor quantum states and the effect of chemical environment in organic crystals: γ-picoline and toluene. [electronic resource] by Khazaei, Somayeh Sebastiani, Daniel Producer: 20170125 In: The Journal of chemical physics vol. 145 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	3.	Approaches to the solvation of the molecular probe N-methyl-6-quinolone in its excited state. [electronic resource] by Allolio, Christoph Sebastiani, Daniel Producer: 20111223 In: Physical chemistry chemical physics : PCCP vol. 13 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	4.	Moment expansion of the linear density-density response function. [electronic resource] by Scherrer, Arne Sebastiani, Daniel Producer: 20160613 In: Journal of computational chemistry vol. 37 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	5.	Artificial Bee Colony Optimization of Capping Potentials for Hybrid Quantum Mechanical/Molecular Mechanical Calculations. [electronic resource] by Schiffmann, Christoph Sebastiani, Daniel Producer: 20151201 In: Journal of chemical theory and computation vol. 7 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	6.	Optimization of Capping Potentials for Spectroscopic Parameters in Hybrid Quantum Mechanical/Mechanical Modeling Calculations. [electronic resource] by Komin, Sittipong Sebastiani, Daniel Producer: 20151201 In: Journal of chemical theory and computation vol. 5 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	7.	Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate. [electronic resource] by Brehm, Martin Sebastiani, Daniel Producer: 20181017 In: The Journal of chemical physics vol. 148 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	8.	Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions. [electronic resource] by Sebastiani, Daniel Parrinello, Michele Producer: 20030121 In: Chemphyschem : a European journal of chemical physics and physical chemistry vol. 3 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	9.	Spectroscopic fingerprints of toroidal nuclear quantum delocalization via ab initio path integral simulations. [electronic resource] by Schütt, Ole Sebastiani, Daniel Producer: 20140702 In: Journal of computational chemistry vol. 34 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	10.	Tunneling of coupled methyl quantum rotors in 4-methylpyridine: Single rotor potential versus coupling interaction. [electronic resource] by Khazaei, Somayeh Sebastiani, Daniel Producer: 20180608 In: The Journal of chemical physics vol. 147 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	11.	Effect of anion reorientation on proton mobility in the solid acids family CsH [electronic resource] by Dreßler, Christian Sebastiani, Daniel Publication details: Physical chemistry chemical physics : PCCP May 2020 In: Physical chemistry chemical physics : PCCP vol. 22 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	12.	Adsorption of Water Molecules on Flat and Stepped Nickel Surfaces from First Principles. [electronic resource] by Sebastiani, Daniel Delle Site, Luigi Producer: 20151209 In: Journal of chemical theory and computation vol. 1 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13.	Electronic response properties of carbon nanotubes in magnetic fields. [electronic resource] by Sebastiani, Daniel Kudin, Konstantin N Producer: 20090320 In: ACS nano vol. 2 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	14.	Optimized effective potentials to increase the accuracy of approximate proton transfer energy calculations in the excited state. [electronic resource] by Partovi-Azar, Pouya Sebastiani, Daniel Publication details: The Journal of chemical physics Feb 2020 In: The Journal of chemical physics vol. 152 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	15.	NMR chemical shifts of the rhodopsin chromophore in the dark state and in bathorhodopsin: a hybrid QM/MM molecular dynamics study. [electronic resource] by Röhrig, Ute F Sebastiani, Daniel Producer: 20080403 In: The journal of physical chemistry. B vol. 112 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	16.	Solvation-Dependent Latency of Photoacid Dissociation and Transient IR Signatures of Protonation Dynamics. [electronic resource] by Bekçioğlu, Gül Hoffmann, Felix Sebastiani, Daniel Producer: 20160526 In: The journal of physical chemistry. A vol. 119 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	17.	Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect. [electronic resource] by Pylaeva, Svetlana Brehm, Martin Sebastiani, Daniel Producer: 20191028 In: Scientific reports vol. 8 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	18.	Phycocyanobilin in solution--a solvent triggered molecular switch. [electronic resource] by Watermann, Tobias Elgabarty, Hossam Sebastiani, Daniel Producer: 20150527 In: Physical chemistry chemical physics : PCCP vol. 16 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	19.	A Coupled Molecular Dynamics/Kinetic Monte Carlo Approach for Protonation Dynamics in Extended Systems. [electronic resource] by Kabbe, Gabriel Wehmeyer, Christoph Sebastiani, Daniel Producer: 20151222 In: Journal of chemical theory and computation vol. 10 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	20.	Water wires in aqueous solutions from first-principles calculations. [electronic resource] by Bekçioğlu, Gül Allolio, Christoph Sebastiani, Daniel Producer: 20150511 In: The journal of physical chemistry. B vol. 119 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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Your search returned 78 results.