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Anisotropic Geminate and Non-Geminate Recombination of Triplet Excitons in Singlet Fission of Single Crystalline Hexacene

Anisotropic Geminate and Non-Geminate Recombination of Triplet Excitons in Singlet Fission of Single Crystalline Hexacene

01/23/2020

Jian Han, Qing Xie, Ganghua Deng, Yuqin Qian, Yi Rao. Singlet fission is known to improve solar energy utilization by circumventing the Shockley-Queisser thermodynamic limit. Understanding of triplet exciton generated by singlet fission is essential for

Periodic F-defects on the MgO surface as potential single-defect catalysts with non-linear optical properties

Periodic F-defects on the MgO surface as potential single-defect catalysts with non-linear optical properties

01/20/2020

Alexander I. Boldyrev, Maksim Kulichenko, Nikita Fedik. Single-atom catalysis is the ultimate approach in catalysis science which implies the utilization of a catalyst is as efficient as it gets. In this paper we suggest a new type of a single-atom (or

Folding of the Transmembrane 25-Residues Influenza A M2 and Ala-25 Peptides

Folding of the Transmembrane 25-Residues Influenza A M2 and Ala-25 Peptides

01/08/2020

Steve Scheiner. The correct balance between hydrophobic London dispersion (LD) and peptide hydrogen bonding interactions must be attained for proteins to fold correctly. To investigate these important contributors we sought a comparison of the influenza

o-Quinone phenalenyl derivatives as expedient ligands for the design of magnetically active metal complexes: A computational study

o-Quinone phenalenyl derivatives as expedient ligands for the design of magnetically active metal complexes: A computational study

12/30/2019

Alexander I. Boldyrev. The DFT calculations of the electronic structure, energy characteristic and spin densities of cobalt(II) diketonate adducts with polycyclic triangular hydrocarbons functionalized with o-benzoquinone groups aimed at search for spin

Expansion of aromaticity magnetic criteria on multi‐layer structures. Magnetic response and spherical aromaticity of Matryoshka‐like [Sn@Cu12@Sn20]12‐ cluster

Expansion of aromaticity magnetic criteria on multi‐layer structures. Magnetic response and spherical aromaticity of Matryoshka‐like [Sn@Cu12@Sn20]12‐ cluster

12/22/2019

Alexander I. Boldyrev, Maksim Kulichenko, Nikita Fedik. The structural characterization of the discrete [Sn@Cu12@Sn20]12‐ cluster exposes a fascinating architecture composed by three‐concentric structural layers given by an endohedral Sn atom enclosed i

Spherical aromaticity of all‐metal [Bi@In8Bi12]3‐/5‐ clusters

Spherical aromaticity of all‐metal [Bi@In8Bi12]3‐/5‐ clusters

12/18/2019

Alexander I. Boldyrev_Nikolay V. Tkachenko. The chemical bonding of Zintl clusters is still an evolving and hot topic in the modern chemistry. In this paper we synthesized a novel [K([2.2.2]crypt)]4[In8Bi13] complex in a condensed phase. The quantum che

Electronic structure and magnetic properties of the triangular nanographenes with radical substituents: a DFT study

Electronic structure and magnetic properties of the triangular nanographenes with radical substituents: a DFT study

12/11/2019

Alexander I. Boldyrev. A series of neutral triangular polycyclic aromatic hydrocarbons functionalized with various radical groups (dithiadiazolyl, verdazyl, nitronylnitroxyl, tert-butyl-nitroxyl and also (2,2,6,6-tetramethylpiperidin-1-yl)oxyl) has been

Coordination of anions by noncovalently bonded σ-hole ligands

Coordination of anions by noncovalently bonded σ-hole ligands

12/10/2019

Steve Scheiner. Research on σ-hole interactions that include halogen, chalcogen, pnicogen, and tetrel bonding has been accelerating in recent years. These cousins of the H-bond have many similar properties, including geometric preferences and energetics

Tuning the Competition between Hydrogen and Tetrel Bonds by a Magnesium Bond

Tuning the Competition between Hydrogen and Tetrel Bonds by a Magnesium Bond

12/04/2019

Steve Scheiner. A computational study of the complexes formed by TF3OH (T=C, Si, Ge) with three nitrogen‐containing bases NCH, NH3, and imidazole (IM) is carried out at the MP2/aug‐cc‐pVTZ level. TF3OH can participate in two different types of noncovale

Exploring the limits of electronic transmutation: Ab initio study of LinBen (n = 3–5)

Exploring the limits of electronic transmutation: Ab initio study of LinBen (n = 3–5)

12/03/2019

Alexander I. Boldyrev, Jared K. Olson, Katie A. Lundell. We report the results obtained via ab initio studies for electronic transmutation of beryllium to boron. According to the electronic transmutation concept, an element Z, by acquiring an extra elec

Structures and energetics of clusters surrounding diatomic anions stabilized by hydrogen, halogen, and other noncovalent bonds

Structures and energetics of clusters surrounding diatomic anions stabilized by hydrogen, halogen, and other noncovalent bonds

11/11/2019

Steve Scheiner. Diatomic anions CN–, NO–, and OH– are surrounded by 2, 3, and 4 ligand molecules drawn from the HF, HCl, XF, YF2, ZF3, TF4, and TrF3 set wherein X = Cl, Br, Y = S, Se, Z = P, As, T = Si, Ge, and Tr = Al, Ga. In the case of two ligands, b

Computational Prediction of the Low-Temperature Ferromagnetic Semiconducting 2D SiN Monolayer

Computational Prediction of the Low-Temperature Ferromagnetic Semiconducting 2D SiN Monolayer

10/30/2019

Alexander I. Boldyrev. Nikolay V. Tkachenko. Since the discovery of graphene, 2D materials have captured the minds of scientists because of their attractive and unique electronic properties. In particular, magnetic 2D materials have become a subjec

Anisotropic Singlet Fission in Single Crystalline Hexacene

Anisotropic Singlet Fission in Single Crystalline Hexacene

09/27/2019

Yi Rao, Gang-Hua Deng, Xia Li, Yuqin Qian. Singlet fission is known to improve solar energy utilization by circumventing the Shockley-Queisser limit. The two essential steps of singlet fission are the formation of a correlated triplet pair and its subse

Definition of the chalcogen bond

Definition of the chalcogen bond

09/20/2019

Steve Scheiner. This recommendation proposes a definition for the term “chalcogen bond”; it is recommended the term is used to designate the specific subset of inter- and intramolecular interactions formed by chalcogen atoms wherein the Group 16 elemen

Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment

Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment

09/12/2019

Steve Scheiner. Various types of σ-hole bond complexes were formed with FX, HFY, H2FZ, and H3FT (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) as Lewis acid. In order to examine their interactions with a protein, N-methylacetamide (NMA)

Chalcogen bonding of two ligands to hypervalent YF4 (Y = S, Se, Te, Po)

Chalcogen bonding of two ligands to hypervalent YF4 (Y = S, Se, Te, Po)

09/04/2019

Steve Scheiner. The ability of two NH3 ligands to engage in simultaneous chalcogen bonds to a hypervalent YF4 molecule, with Y = S, Se, Te, Po, is assessed via quantum calculations. The complex can take on one of two different geometries. The cis struc

Realization of Lewis Basic Sodium Anion in the NaBH3- Cluster

Realization of Lewis Basic Sodium Anion in the NaBH3- Cluster

08/19/2019

Alexander I. Boldyrev, Nikita Fedik. We report a Na:- -->!B dative bond in the NaBH3- cluster, which was designed on the principle of minimum energy rupture, prepared by laser vaporization, and characterized by a synergy of anion photoelectron spectro

Theoretical insight into a feasible strategy of capturing, storing and releasing toxic HCN at the surface of doped BN-sheets by charge modulation

Theoretical insight into a feasible strategy of capturing, storing and releasing toxic HCN at the surface of doped BN-sheets by charge modulation

08/15/2019

Steve Scheiner, Tapas Kar. The response of boron nitride nanosheets (BNNSs), with the chemical composition of B25N25H20, serving as an adsorbent of toxic hydrogen cyanide (HCN) is explored by using density functional theory (M06-2X variant of DFT). Atom

Superoctahedral two-dimensional metallic boron with peculiar magnetic properties

Superoctahedral two-dimensional metallic boron with peculiar magnetic properties

08/15/2019

Alexander I. Boldyrev, Nikolay V. Tkachenko, Nikita Fedik. Among the diversity of new materials, two-dimensional crystal structures have been attracting significant attention from the broad scientific community due to their promising applications in na

Vibronic fingerprint of singlet fission in hexacene

Vibronic fingerprint of singlet fission in hexacene

08/05/2019

Yi Rao, Gang-Hua Deng, Qianshun Wei, Jian Han, Yuqin Qian. Singlet fission has the great potential to overcome the Shockley–Queisser thermodynamic limit and thus promotes solar power conversion efficiency. However, the current limited understandings of

Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra

Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra

08/02/2019

Steve Scheiner, Jia Lu. Complexes were formed pairing FX, FHY, FH2Z, and FH3T (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) with NH3 in order to form an A⋯N noncovalent bond, where A refers to the central atom. Geometries, energetics, at

Violation of Electrostatic Rules: Shifting the Balance between Pnicogen Bonds and Lone Pair−π Interactions Tuned by Substituents

Violation of Electrostatic Rules: Shifting the Balance between Pnicogen Bonds and Lone Pair−π Interactions Tuned by Substituents

08/01/2019

Steve Scheiner. Complexes were formed by pairing ZCl3 (Z = P, As, or Sb) with C2R4 (R = H, F, or CN). The first interaction present is a pnicogen bond between the Z atom and the C═C π-bond. This bond weakens as the H atoms of ethylene are replaced by el

New ideas from an old concept: the hydrogen bond

New ideas from an old concept: the hydrogen bond

08/01/2019

Steve Scheiner. Ongoing studies of the hydrogen bond (HB), in which a hydrogen (H) atom acts as a bridge between a pair of chemical groups, continues to offer new ideas about this interaction that have applications to biochemical processes. The ability

Fabrication of Anisotropic Silver Nanoplatelets on the Surface of TiO2 Fibers for Enhanced Photocatalysis of a Chemical Warfare Agent Simulant, Methyl Paraoxon

Fabrication of Anisotropic Silver Nanoplatelets on the Surface of TiO2 Fibers for Enhanced Photocatalysis of a Chemical Warfare Agent Simulant, Methyl Paraoxon

07/23/2019

Yi Rao, Yuqin Qian. Among the world’s most deadly toxins are a class of organophosphates that are used as chemical warfare agents (CWAs). It is imperative to continue to develop novel means for mitigation and protection against these chemical threats.

Comparison of halogen with proton transfer. Symmetric and asymmetric systems

Comparison of halogen with proton transfer. Symmetric and asymmetric systems

07/09/2019

Steve Scheiner. Jia Lu. The transfer of the halogen atom X within (A..X..A)+ systems was calculated for A=NH3, OH2, and CH3, and where X=Cl, Br, and I. These potentials are similar to those computed for equivalent proton transfers. Each contains a single...

The ability of a tetrel bond to transition a neutral amino acid into a zwitterion

The ability of a tetrel bond to transition a neutral amino acid into a zwitterion

07/04/2019

Steve Scheiner. The interaction between glycine and F2CO/F2SiO occurs through the formation of a π-tetrel bond between the C/Si atom and a carboxyl O atom. The interaction energy is some 20 kJ/mol for the C⋯O tetrel bond, but exceeds 300 kJ/mol for Si⋯

Interfaces of Gas-Aerosol Particles: Relative Humidity and Salt Concentration Effects

Interfaces of Gas-Aerosol Particles: Relative Humidity and Salt Concentration Effects

06/28/2019

Yi Rao, Yuqin Qian, Gang-hua Deng, Jordan Lapp. The growth of aerosol particles is intimately related to chemical reactions in the gas phase and particle phase and at gas−aerosol particle interfaces. While chemical reactions in gas and particle phases a

Interfacial Sites between Cobalt Nitride an Cobalt Act as Bifunctional Catalysts for Hydrogen Electrochemistry

Interfacial Sites between Cobalt Nitride an Cobalt Act as Bifunctional Catalysts for Hydrogen Electrochemistry

06/12/2019

Yi Rao, Yujie Sun, Fuzhan Song. Hydrogen (H2) electrochemistry primarily consists of two reactions: hydrogen evolution reaction in water for H2 production (HER) and hydrogen oxidation reaction in hydrogen fuel cells for H2 utilization (HOR). The realiz

Record Low Ionization Potentials of Alkali Metal Complexes with Crown Ethers and Cryptands

Record Low Ionization Potentials of Alkali Metal Complexes with Crown Ethers and Cryptands

06/11/2019

Alexander I. Boldyrev, Nikolay V. Tkachenko. Electronic properties of series of alkali metals complexes with crown ethers and cryptands were studied via DFT hybrid functionals. For [M([2.2.2]crypt)] (M=Li, Na, K) extremely low (1.70–1.52 eV) adiabatic i

Computational Insights into Mg-Cl Complex Electrolytes for Rechargeable Magnesium Batteries

Computational Insights into Mg-Cl Complex Electrolytes for Rechargeable Magnesium Batteries

06/05/2019

T. Leo Liu, Steve Scheiner, Jared B. Moss, Liping Zhang, Kevin V. Nielson, Yujing Bi. DFT calculations were conducted to provide unprecedented thermodynamic insights on tetrahydrofuran (THF) solvation, isomerization, and complexation of possible Mg􀀀 Cl

Forty years of progress in the study of the hydrogen bond

Forty years of progress in the study of the hydrogen bond

06/03/2019

Steve Scheiner. The author looks back at developments over the last few decades concerning the H–bond. The list of atoms involved as proton donor and acceptor has broadened dramatically, including most electronegative atoms and even metals. The factors

Comparison between Hydrogen and Halogen Bonds in Complexes of 6-OX-Fulvene with Pnicogen and Chalcogen Electron Donors

Comparison between Hydrogen and Halogen Bonds in Complexes of 6-OX-Fulvene with Pnicogen and Chalcogen Electron Donors

05/29/2019

Steve Scheiner. Quantum chemical calculations are applied to complexes of 6- OX-fulvene (X=H, Cl, Br, I) with ZH3/H2Y (Z=N, P, As, Sb; Y=O, S, Se, Te) to study the competition between the hydrogen bond and the halogen bond. The H-bond weakens as the ba

Probing the structures and bonding of size-selected boron and doped-boron clusters

Probing the structures and bonding of size-selected boron and doped-boron clusters

05/23/2019

Alexander I. Boldyrev. Because of their interesting structures and bonding and potentials as motifs for new nanomaterials, size-selected boron clusters have received tremendous interest in recent years. In particular, boron cluster anions (Bn−) have

Structure and Bonding in [Sb@In8Sb12]3- and [Sb@In8Sb12]5-

Structure and Bonding in [Sb@In8Sb12]3- and [Sb@In8Sb12]5-

05/15/2019

Alexander I. Boldyrev, Nikolay V. Tkachenko, Ivan A. Popov, Nikita Fedik.

On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3

On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3

05/08/2019

Steve Scheiner. When bound to a pair of F atoms and a phenyl ring, a pyramidal pnicogen (Z) atom can form a pnicogen bond wherein an NH3 base lies opposite one F atom. In addition to this σ-hole complex, the ZF2C6H5 molecule can distort in such a way th

Structures of clusters surrounding ions stabilized by hydrogen, halogen, chalcogen, and pnicogen bonds

Structures of clusters surrounding ions stabilized by hydrogen, halogen, chalcogen, and pnicogen bonds

05/05/2019

Steve Scheiner. Four H-binding HCl and HF molecules position themselves at the vertices of a tetrahedron when surrounding a central Cl−. Halogen bonding BrF and ClF form a slightly distorted tetrahedron, a tendency that is amplified for ClCN which fo

Influence of monomer deformation on the competition between two types of r-holes in tetrel bonds

Influence of monomer deformation on the competition between two types of r-holes in tetrel bonds

04/30/2019

Steve Scheiner. One of several tetrel (T) atoms was covalently attached to three F atoms and a substituted phenyl ring. A NH3 base can form a tetrel bond with TF3C6H2R3 (T = Si, Ge, Sn, Pb; R = H, F, CH3) in a position opposite either an F atom or the r

Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases

Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases

04/25/2019

Steve Scheiner. (MY)6 clusters, with M = Zn and Cd and Y = O, S, Se, form double-layer drum-like structures containing M–Y covalent bonds. The positive regions near the M atoms attract the N atom of both NH3 and NMe3 so as to form a noncovalent M···N b

High-Resolution Photoelectron Imaging of IrB3-: Observation of a pi-Aromatic B3+ Ring Coordinated to a Transition Metal

High-Resolution Photoelectron Imaging of IrB3-: Observation of a pi-Aromatic B3+ Ring Coordinated to a Transition Metal

04/25/2019

Alexander I. Boldyrev, Maksim Kulichenko. Abstract: In a high-resolution photoelectron imaging and theoretical study of the IrB3 @ cluster, two isomers were observed experimentally with electron affinities (EAs) of 1.3147(8) and 1.937(4) eV. Quantum cal

Multiple local o-aromaticity of nonagermanide clusters

Multiple local o-aromaticity of nonagermanide clusters

04/25/2019

Alexander I. Boldyrev, Nikolay V. Tkachenko. Nonagermanide clusters are widely used in inorganic synthesis and are actively studied by experimentalists and theoreticians. However, chemical bonding of such versatile species is still not completely unde

On the capability of metal-halogen groups to participate in halogen bonds

On the capability of metal-halogen groups to participate in halogen bonds

04/17/2019

Steve Scheiner. A number of halogen (X) atoms were covalently attached to a metal (M) and the ability of the X atom to act as electron acceptor in a halogen bond to nucleophile NCH was assessed. Both Cl and Br were considered as halogen atom, with NH3 a

Chemical bonding analysis of excited states using the adaptive natural density partitioning method

Chemical bonding analysis of excited states using the adaptive natural density partitioning method

04/17/2019

Alexander I. Boldyrev, Nikolay Tkachenko. A novel approach to chemical bond analysis for excited states has been developed. Using an extended adaptive natural density partitioning method (AdNDP) as implemented in AdNDP 2.0 code, we obtained chemicall

Hydrated Sulfate Clusters SO4^2-(H2O)n (n = 1-40): Charge Distribution Through Solvation Shells and Stabilization

Hydrated Sulfate Clusters SO4^2-(H2O)n (n = 1-40): Charge Distribution Through Solvation Shells and Stabilization

04/17/2019

Alexander I. Boldyrev, Maksim Kulichenko, Nikita Fedik. Investigations of inorganic anion SO4 2− interactions with water are crucial for understanding the chemistry of its aqueous solutions. It is known that the isolated SO4 2− dianion is unstable, and

Molecular Dynamics Study of a New Metastable Allotropic Crystalline Form of Gallium - Supertetrahedral Gallium

Molecular Dynamics Study of a New Metastable Allotropic Crystalline Form of Gallium - Supertetrahedral Gallium

04/08/2019

Alexander I. Boldyrev. A new metastable crystalline form of gallium has been computationally designed using density functional calculations with imposing periodic boundary conditions. The geometric and electronic structures of the predicted new allotrop

Optical Stability of 1,1'-Binaphthyl Derivatives

Optical Stability of 1,1'-Binaphthyl Derivatives

03/29/2019

Steve Scheiner. Nikolay V. Tkachenko. The racemization process of various 1,1′-binaphthyl derivatives is studied by quantum calculations. The preferred racemization pathway passes through a transition state belonging to the Ci symmetry group. The ene

Inorganic Molecular Electride Mg4O3: Structure, Bonding, and Nonlinear Optical Properties

Inorganic Molecular Electride Mg4O3: Structure, Bonding, and Nonlinear Optical Properties

03/14/2019

Alexander I. Boldyrev, Maksim Kulichenko, Nikita Fedik. Growing demands of material science and, in particular, in the field of nonlinear optics (NLO) encourage us to look for stable highly polarizable molecules with excess diffuse electrons. An unusua

Molecular rotation in 3 dimensions at an air/water interface using femtosecond time resolved sum frequency generation

Molecular rotation in 3 dimensions at an air/water interface using femtosecond time resolved sum frequency generation

03/07/2019

Yi Rao, Yuqin Qian, Gang-Hua Deng, Ashlie Kinross. This paper presents the first study of the rotations of rigid molecules in 3 dimensions at the air/water interface, using the femtosecond time resolved sum frequency generation (SFG) technique. For the

Structural and Functional Characterization of Sulfonium Carbon-Oxygen Hydrogen Bonding in the Deoxyamino Sugar Methyltransferase TylM1

Structural and Functional Characterization of Sulfonium Carbon-Oxygen Hydrogen Bonding in the Deoxyamino Sugar Methyltransferase TylM1

02/27/2019

Steve Scheiner. The N-methyltransferase TylM1 from Streptomyces fradiae catalyzes the final step in the biosynthesis of the deoxyamino sugar mycaminose, a substituent of the antibiotic tylosin. The high-resolution crystal structure of TylM1 bound to th

Two names of stability: Spherical aromatic or superatomic intermetalloid cluster [Pd3Sn8Bi6]4-

Two names of stability: Spherical aromatic or superatomic intermetalloid cluster [Pd3Sn8Bi6]4-

02/22/2019

Alexander I. Boldyrev, Nikita Fedik, Maksim Kulichenko. Amidst the general bonding patterns designed to explain stability aromaticity has leading role. Going far away beyond classic notion of organic chemistry aromaticity was proven to be a useful to

Hexacoordinated Tetrel-Bonded Complexes between TF4 (T=Si, Ge, Sn, Pb) and NCH: Competition between σ- and π-Holes

Hexacoordinated Tetrel-Bonded Complexes between TF4 (T=Si, Ge, Sn, Pb) and NCH: Competition between σ- and π-Holes

02/15/2019

Steve Scheiner. In order to accommodate the approach of two NCH bases, a tetrahedral TF4 molecule (T=Si, Ge, Sn, Pb) distorts into an octahedral structure in which the two bases can be situated either cis or trans to one another. The square planar geom

Carboxylic Anchoring Dye p-Ethyl Red Does Not Adsorb Directly onto TiO2 Particles in Protic Solvents

Carboxylic Anchoring Dye p-Ethyl Red Does Not Adsorb Directly onto TiO2 Particles in Protic Solvents

02/06/2019

Yi Rao. Adsorption of the carboxylic anchoring dye, pethyl red (p-ER), onto TiO2 nanoparticles in protic vs aprotic solvents was studied in situ using the surface-specific technique, second harmonic light scattering (SHS). Two different adsorption sch

Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series Isolated in Five Separate Redox States

Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series Isolated in Five Separate Redox States

02/04/2019

Steve Scheiner. The synthesis and characterization of a new phthalocyanine (Pc) Mn-nitride complex, (OEtPc)MnN (2; OEtPc = 1,4,8,11,15,18,22,25-octaethoxy-Pc), as well as its stable, readily accessible oxidized (2+ and 22+) and reduced (2–, 22–) congen

Comparison of σ-hole and π-hole tetrel bonds in complexes of borazine with TH3F and F2TO/H2TO (T = C, Si, Ge)

Comparison of σ-hole and π-hole tetrel bonds in complexes of borazine with TH3F and F2TO/H2TO (T = C, Si, Ge)

01/25/2019

Steve Scheiner. The complexes between borazine and TH3F/F2TO/H2TO (T = C, Si, Ge) are investigated with high‐level quantum chemical calculations. Borazine has three sites of negative electrostatic potential: the N atom, the ring center, and the H atom

Dual Geometry Schemes in Tetrel Bonds: Complexes between TF4 (T=Si, Ge, Sn) and Pyridine Derivatives

Dual Geometry Schemes in Tetrel Bonds: Complexes between TF4 (T=Si, Ge, Sn) and Pyridine Derivatives

01/21/2019

Steve Scheiner. When an N-base approaches the tetrel atom of TF4 (T = Si, Ge, Sn) the latter molecule deforms from a tetrahedral structure in the monomer to a trigonal bipyramid. The base can situate itself at either an axial or equatorial position, le

Development of ultrafast broadband electronic sum frequency generation for charge dynamics at surfaces and interfaces

Development of ultrafast broadband electronic sum frequency generation for charge dynamics at surfaces and interfaces

01/14/2019

Yi Rao, Gang-Hua Deng, Yuqin Qian. Understandings of population and relaxation of charges at surfaces and interfaces are essential to improve charge collection efficiency for energy conversion, catalysis, and photosynthesis. Existing time-resolved surf

Structure and bonding of new borong and carbon superpolyhedra

Structure and bonding of new borong and carbon superpolyhedra

01/10/2019

Alexander I. Boldyrev, Nikita S. Fedik. Using the DFT methods, we computationally predict the stability of cage compounds E4nRn (E = B, C; R = H, F; n = 4, 8, 12, 24) based on Platonic bodies and Archimedean polyhedrons in which all vertices are replace

Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions

Differential Binding of Tetrel-Bonding Bipodal Receptors to Monatomic and Polyatomic Anions

01/09/2019

Steve Scheiner. Previous work has demonstrated that a bidentate receptor containing a pair of Sn atoms can engage in very strong interactions with halide ions via tetrel bonds. The question that is addressed here concerns the possibility that a recepto

Computationally Designed Crystal Structures of the Supertetrahedral Al4X (X=B,C,Al,Si) Solids

Computationally Designed Crystal Structures of the Supertetrahedral Al4X (X=B,C,Al,Si) Solids

12/14/2018

Alexander I. Boldyrev. New metastable crystalline forms of the supertetrahedral Al4X (X = B, C, Al, Si) solids have been computationally designed using density functional theory calculations with imposing of periodic boundary conditions. The geometric

Difluorophophorane-Flattened Phosphorene through Difluorination

Difluorophophorane-Flattened Phosphorene through Difluorination

11/27/2018

Alexander I. Boldyrev. We computationally showed that by difluorination of phosphorene we can make a new material difluorphosphorane (DFP) with perfectly planar honeycomb structure out of phosphorus atoms with fluorine atoms attached to every phosphorus

Crystallographic and Computational Characterization of Methyl Tetrel Bonding in S-Adenosylmethionine-Dependent Methyltransferases

Crystallographic and Computational Characterization of Methyl Tetrel Bonding in S-Adenosylmethionine-Dependent Methyltransferases

11/13/2018

Steve Scheiner. Tetrel bonds represent a category of non-bonding interaction wherein an electronegative atom donates a lone pair of electrons into the sigma antibonding orbital of an atom in the carbon group of the periodic table. Prior computational s

Carbene triel bonds between TrR3 (Tr = B, Al) and N-heterocyclic carbenes

Carbene triel bonds between TrR3 (Tr = B, Al) and N-heterocyclic carbenes

11/02/2018

Steve Scheiner. The carbene triel bond is predicted and characterized by theoretical calculations. The C lone pair of N‐heterocyclic carbenes (NHCs) is allowed to interact with the central triel atom of TrR3 (Tr = B and Al; R = H, F, Cl, and Br). The en

Thermodynamic measures of binding strength in pnicogen, chalcogen, halogen, and hydrogen bonds

Thermodynamic measures of binding strength in pnicogen, chalcogen, halogen, and hydrogen bonds

03/20/2018

Jared B. Moss, Upendra Adhikari, and Steve Scheiner: Thermodynamic quantities ΔEelec, ΔH, and ΔG are computed by various different levels of ab initio quantum theory. The values obtained are searched for any reversals in order of stability between differe...