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... Abstract: The geometrical structures and photophysical properties of Ir(4,6-dFppy)2 (pic) (FIrpic) and its derivative (o-FIr, m-FIr, p-FIr) with dimethylamine substituted at the picolinic acid (N∧ O) ligand were fully investigated by density functional theory and time-dependent density functional th ...
... Abstract: The geometrical structures and photophysical properties of Ir(4,6-dFppy)2 (pic) (FIrpic) and its derivative (o-FIr, m-FIr, p-FIr) with dimethylamine substituted at the picolinic acid (N∧ O) ligand were fully investigated by density functional theory and time-dependent density functional th ...
Atomic and Ionic Radii of Elements 1–96
... lighter p-block elements, and some deviations are seen in the d-blocks where a few elements show dramatic changes in atomic valence orbital occupation, which affects the radii (Supporting Information, Figure S1). The relative size given by our radii for Group 1 and 2 atoms is at variance with the Ba ...
... lighter p-block elements, and some deviations are seen in the d-blocks where a few elements show dramatic changes in atomic valence orbital occupation, which affects the radii (Supporting Information, Figure S1). The relative size given by our radii for Group 1 and 2 atoms is at variance with the Ba ...
electron-proton nonadiabaticity: characterization
... Nuclear quantum effects such as zero-point energy and hydrogen tunneling play an important role in a wide variety of chemical reactions. Moreover, non-Born-Oppenheimer effects are important in reactions such as proton-coupled electron transfer (PCET), which are integral to various electrocatalytic a ...
... Nuclear quantum effects such as zero-point energy and hydrogen tunneling play an important role in a wide variety of chemical reactions. Moreover, non-Born-Oppenheimer effects are important in reactions such as proton-coupled electron transfer (PCET), which are integral to various electrocatalytic a ...
BASIS SET SUPERPOSITION ERROR EFFECTS, EXCITED-STATE POTENTIAL ENERGY SURFACE AND
... Summary of the thesis The study of the photophysics of thymine is the main objective of this thesis. This work has been divided in 4 parts; the first two parts are devoted to find a proper level of theory for the study of thymine, whereas in the third and fourth parts the photohpysics of thymine ar ...
... Summary of the thesis The study of the photophysics of thymine is the main objective of this thesis. This work has been divided in 4 parts; the first two parts are devoted to find a proper level of theory for the study of thymine, whereas in the third and fourth parts the photohpysics of thymine ar ...
Graphene - âmost two-dimensionalâ system imaginable
... but quantum relativistic effects are usually minute in the known experimental systems that can be described accurately by the non-relativistic Schrödinger equation. Here we report an experimental study of a condensed-matter system (graphene, a single atomic layer of carbon) in which electron transpo ...
... but quantum relativistic effects are usually minute in the known experimental systems that can be described accurately by the non-relativistic Schrödinger equation. Here we report an experimental study of a condensed-matter system (graphene, a single atomic layer of carbon) in which electron transpo ...
PCCP PERSPECTIVE
... The Born–Oppenheimer approximation forms the basis for modern quantum chemistry calculations. Based on the small electron/nucleus mass ratio of about one to two thousand, it is assumed that the motions of electrons and nuclei are uncoupled and nuclear dynamics is restricted to a single potential ene ...
... The Born–Oppenheimer approximation forms the basis for modern quantum chemistry calculations. Based on the small electron/nucleus mass ratio of about one to two thousand, it is assumed that the motions of electrons and nuclei are uncoupled and nuclear dynamics is restricted to a single potential ene ...
CLUE - virtual laboratories
... freely admit our inspirations. Books like Bill Bryson's “A Short History of Nearly Everything” and Einstein and Infeld's “The Evolution of Physics” present science in a logical and engaging manner; they are both interesting and stimulating to read. Unfortunately, this is quite different from the sty ...
... freely admit our inspirations. Books like Bill Bryson's “A Short History of Nearly Everything” and Einstein and Infeld's “The Evolution of Physics” present science in a logical and engaging manner; they are both interesting and stimulating to read. Unfortunately, this is quite different from the sty ...
New efficient integral algorithms for quantum chemistry
... any low-level details of the hardware and OS and provide just the functionality required to write numerical software that could be easily understood (by humans). Many programmers of the time were reluctant to use a high-level language due to concerns about performance loss, which prompted IBM to dev ...
... any low-level details of the hardware and OS and provide just the functionality required to write numerical software that could be easily understood (by humans). Many programmers of the time were reluctant to use a high-level language due to concerns about performance loss, which prompted IBM to dev ...
Escher`s Tessellations: The Symmetry of Wallpaper Patterns III
... As we just saw, if we compose a horizontal and a vertical reflection, we get a 180 degree rotation. ...
... As we just saw, if we compose a horizontal and a vertical reflection, we get a 180 degree rotation. ...
Relativistic effects in atomic and molecular properties
... this paper is devoted to a transparent overview of relativistic many–electron theories in which the electron correlation problem (very difficult to treat accurately even at the nonrelativistic level) will be considered at the relativistic level. Rigorous four–component relativistic many–electron cal ...
... this paper is devoted to a transparent overview of relativistic many–electron theories in which the electron correlation problem (very difficult to treat accurately even at the nonrelativistic level) will be considered at the relativistic level. Rigorous four–component relativistic many–electron cal ...
Linear and non-linear response phenomena of molecular systems
... that we look at. For example, in an optical absorption experiment, we apply light (the external perturbation) and we look at the light that comes back from the system (the response). In this particular case both correspond to the same type of perturbation, but this does not have to be the case, we m ...
... that we look at. For example, in an optical absorption experiment, we apply light (the external perturbation) and we look at the light that comes back from the system (the response). In this particular case both correspond to the same type of perturbation, but this does not have to be the case, we m ...
Atomic and molecular dynamics triggered by ultrashort light
... discusses what have been done in aligning and orienting molecules with optical laser fields. The underlying principle of laser alignment and orientation is presented in Sec. 2.1. In Sec. 2.2, the details of one-dimensional (1D) and three-dimensional (3D) alignment is explained and what alignment and ...
... discusses what have been done in aligning and orienting molecules with optical laser fields. The underlying principle of laser alignment and orientation is presented in Sec. 2.1. In Sec. 2.2, the details of one-dimensional (1D) and three-dimensional (3D) alignment is explained and what alignment and ...
Chapter 4 Elements and Symbols
... Group 8A (18) is the noble gases, which include helium (He), neon (Ne), argon (Ar), krypton (Kr), xenon (Xe) and radon (Ra). Noble gas elements are extremely unreactive (i.e. they are seldom found in combination with other elements). Were not discovered until the 1890s because of their inactivity, s ...
... Group 8A (18) is the noble gases, which include helium (He), neon (Ne), argon (Ar), krypton (Kr), xenon (Xe) and radon (Ra). Noble gas elements are extremely unreactive (i.e. they are seldom found in combination with other elements). Were not discovered until the 1890s because of their inactivity, s ...
How to Make the σ0π2 Singlet the Ground State of Carbenes
... and 9, there appears to be a weak C−H···O=C hydrogen bond between the two formyl groups. Consequently, the formyl groups in this conformation are not transformed into each other by any symmetry element, so the calculations on these two molecules were performed at the planar Cs geometries, except for ...
... and 9, there appears to be a weak C−H···O=C hydrogen bond between the two formyl groups. Consequently, the formyl groups in this conformation are not transformed into each other by any symmetry element, so the calculations on these two molecules were performed at the planar Cs geometries, except for ...
A Bird`s-Eye View of Density
... This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of São Paulo at São Carlos, Brazil, and at the VIII’th Summer School on Electronic Structure of the Brazilian Physical Society. It is an attempt to introduce density-funct ...
... This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of São Paulo at São Carlos, Brazil, and at the VIII’th Summer School on Electronic Structure of the Brazilian Physical Society. It is an attempt to introduce density-funct ...
Molecular orbital
In chemistry, a molecular orbital (or MO) is a mathematical function describing the wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The term orbital was introduced by Robert S. Mulliken in 1932 as an abbreviation for one-electron orbital wave function. At an elementary level, it is used to describe the region of space in which the function has a significant amplitude. Molecular orbitals are usually constructed by combining atomic orbitals or hybrid orbitals from each atom of the molecule, or other molecular orbitals from groups of atoms. They can be quantitatively calculated using the Hartree–Fock or self-consistent field (SCF) methods.