Search Our Scientific Publications & Authors

Epilepsy Behav 2018 Dec 3;90:93-98. Epub 2018 Dec 3.

IRCCS "NEUROMED", Pozzilli, IS, Italy; Department of Neurology and Psychiatry, "Sapienza" University of Rome, Italy.

Purpose: The purpose of this study was to report long-term seizure outcome in patients who underwent frontal lobe epilepsy (FLE) surgery.

Method: This retrospective study included 44 consecutive subjects who underwent resective surgery for intractable FLE at IRCCS NEUROMED (period 2001-2014), followed up for at least 2 years (mean: 8.7 years). Read More

Comput Biol Chem 2018 Nov 22;78:144-152. Epub 2018 Nov 22.

Department of Chemistry, University of Delhi, Delhi, 110007, India. Electronic address:

We have reported synthesis of a novel 1,2,3-triazole conjugate of lithocholic acid by 1,3-dipolar cycloaddition reaction. The molecular properties such as geometry, conformations, bond lengths and dihedral angles were investigated theoretically. The bond order analysis was performed using Wiberg bond order (WBO), Fuzzy bond order (FBO) and Laplacian bond order (MBO) method. Read More

Neuroimage 2018 Dec 3. Epub 2018 Dec 3.

Laboratory of Sensorimotor Research, National Eye Institute, National Institute of Mental Health, National Institutes of Health, 20892, Bethesda, United States. Electronic address:

The extent to which the major subdivisions of prefrontal cortex (PFC) can be functionally partitioned is unclear. In approaching the question, it is often assumed that the organization is task dependent. Here we use fMRI to show that PFC can respond in a task-independent way, and we leverage these responses to uncover a stimulus-driven functional organization. Read More

ACS Nano 2018 Dec 6. Epub 2018 Dec 6.

Understanding the molecular-level properties of electrochemically-active ions at operating electrode-electrolyte interfaces (EEI) is key to the rational development of high-performance nanostructured surfaces for applications in energy technology. Herein, an electrochemical cell coupled with ion soft landing is employed to examine the effect of "atom-by-atom" metal substitution on the activity and stability of well-defined redox-active anions, PMoWO (x = 0,1,2,3,6,9,12), at nanostructured ionic liquid EEI. A striking observation made by in situ electrochemical measurements and further supported by theoretical calculations is that substitution of only (1-3) tungsten by molybdenum atoms in the PWO anions results in a substantial spike in their first reduction potential. Read More

Int J Oral Maxillofac Implants 2018 Dec 5. Epub 2018 Dec 5.

Purpose: The aim of this study was to examine the long-term results of implants in orbital reconstruction after exenteration.

Materials And Methods: From 1998 to 2012, patients undergoing implant-supported rehabilitation after subtotal or total exenteration due to a tumor were included in a retrospective study. All the patients were evaluated for soft tissue reconstruction, irradiation, complications, abutments, hygiene index, implant mobility, and long-term success. Read More

PLoS One 2018 6;13(12):e0208518. Epub 2018 Dec 6.

Infectious Diseases Institute, Department of Ophthalmology, Harvard Medical School, Massachusetts Eye and Ear Infirmary, Boston, Massachusetts, United States of America.

Staphylococcus aureus is an important human pathogen that causes serious antibiotic-resistant infections. Its population structure is marked by the appearance and dissemination of successful lineages across different settings. To begin understanding the population structure of S. Read More

J Phys Condens Matter 2019 Jan;31(2):025803

Department of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials & Micro-nano Devices, Renmin University of China, Beijing 100872, People's Republic of China.

Exploring quantum spin liquid (QSL) state has both fundamental scientific value and realistic application potential. Recently, α-RuCl was experimentally observed to hold in-plane zigzag antiferromagnetic (AFM) order at low temperature, which was further proposed to be proximate to a Kitaev QSL ground state. We have studied the magnetic properties of α-RuCl in the framework of electronic structure calculation based on density functional theory (DFT) with Hubbard U correction (DFT+U) and spin-orbit coupling. Read More

J Org Chem 2018 Dec 6. Epub 2018 Dec 6.

A simple and effective one-pot, two-step intramolecular aryl C-N and C-O bond forming process for the preparation of a wide range of benzo-fused heterocyclic scaffolds using iron and copper catalysis is described. Activated aryl rings were subjected to a highly regioselective, iron(III) triflimide-catalyzed iodination, followed by a copper(I)-catalyzed intramolecular N- or O-arylation step leading to indolines, dihydrobenzofurans and six-membered analogues. The general applicability and functional group tolerance of this method was exemplified by the total synthesis of the neolignan natural product, (+)-obtusafuran. Read More

J Cosmet Dermatol 2018 Dec 5. Epub 2018 Dec 5.

Beijing Lomeye Cosmetic Surgery Clinic, Beijing, China.

Background: Anti-aging in lower eyelid-cheek junction area has always been the upmost widely sought of cosmetic surgery. Removal of orbital fat from inside or outside, removal of part of the skin or even the orbicularis muscle, superficial pull and deep fill and a series of surgical procedures like these have been or are becoming the mainstream of clinical practice. However, aging involves a variety of tissues and causes, which is a dynamic and continuous process. Read More

Photodermatol Photoimmunol Photomed 2018 Dec 6. Epub 2018 Dec 6.

Dermatology Unit, Department of Medical, Surgical and Neuro-Sciences, University of Siena, Siena, Italy.

Graves' orbitopathy (GO) and pre-tibial mixedema (PTM) are autoimmune manifestation sharing the same etiology and histopathology, a chronic course and a frustrating treatment. Current management include topical and systemic corticosteroid as first line therapy, whereas cyclosporine, surgery and orbital radiotherapy are indicated for severe GO with variable results and mostly temporary remissions. In particular, keratopath and photophobia, due to exophthalmos and eyelid retraction, impaired eye mobility and diplopia due to the compression of optic nerve and extra-ocular muscles are usually minimally modified, as well as leg plaques/nodules and lymphoedema. Read More

J Comput Chem 2019 Jan;40(1):265-278

Graduate School of Science, Technology, and Innovation, Kobe University, Kobe, Hyogo, 657-0025, Japan.

Recently, we introduced an orbital-invariant approximate coupled-cluster (CC) method in the spin-projection manifold. The multi-determinantal property of spin-projection means that the parametrization in the spin-extended CC (ECC) ansatz is nonorthogonal and overcomplete. Therefore, the linear dependencies must be removed by an orthogonalization procedure to obtain meaningful solutions. Read More

Magn Reson Chem 2018 Dec 5. Epub 2018 Dec 5.

Jiangxi Engineering Laboratory for Optoelectronics Testing Technology, Nanchang Hangkong University, Nanchang, 330063, P. R. China.

The three optical absorption bands and EPR parameters of the [CuO ] center in the ZnO-CdS composite nanopowders are theoretically studied from the perturbation formulas based on the cluster approach. In the formulas, the contributions to EPR parameters arising from the ligand orbital and spin-orbit coupling interactions via covalence effect are considered. For the studied [CuO ] cluster, the Cu-O bond lengthes are suggested to show a relative elongation ratio ρ (≈ 4. Read More

Phys Chem Chem Phys 2018 Dec 6. Epub 2018 Dec 6.

Lehrstuhl für Theoretische Physik I, Technische Universität Dortmund, Otto-Hahn Straße 4, 44221 Dortmund, Germany.

We theoretically address the perpendicular magnetic field effects on the electronic phase of Bernal bilayer graphene and hexagonal boron-nitride (h-BN) taking into account the total and orbital-projected electronic bands using the tight-binding parameters in the Harrison model, followed by the Green's function method. First, we confirm that our model is computationally efficient and accurate for calculating the magneto-orbital electronic phase transition by reproducing the semimetallic and insulating treatments of pristine Bernal bilayer graphene and h-BN, respectively. In our model, the magnetic field couples only to the electron spin degrees of freedom (with the same contributions for spin-up and spin-down) due to the low dimension of the systems. Read More

Int Med Case Rep J 2018 9;11:325-331. Epub 2018 Nov 9.

Olympia Eye Hospital, Tokyo, Japan,

Aim: To evaluate the efficacy of transcutaneous triamcinolone acetonide (TA) injection for the treatment of upper eyelid retraction and swelling in thyroid eye disease (TED) patients.

Patients And Methods: This is a case series. Three euthyroid TED patients with features of both upper eyelid retraction and swelling were recruited. Read More

Nature 2018 12 5;564(7734):83-86. Epub 2018 Dec 5.

Observations of galaxies and primordial radiation suggest that the Universe is made mostly of non-luminous dark matter. Several new types of fundamental particle have been proposed as candidates for dark matter, such as weakly interacting massive particles (WIMPs). These particles would be expected to interact with nuclei in suitable detector materials on Earth, for example, causing them to recoil. Read More

Int J Radiat Oncol Biol Phys 2018 Nov 30. Epub 2018 Nov 30.

Department of Radiation Oncology. Electronic address:

Purpose: Recent trends including the use of proton therapy and administration of reduced-doses of cyclophosphamide have been adapted in head and neck rhabdomyosarcoma (HN-RMS) to reduce late morbidity. Our primary goal was to analyze local control and survival outcomes after photon versus proton irradiation in pediatric patients with HN-RMS, with the secondary goal of analyzing the effect of cyclophosphamide dose on disease outcomes.

Methods And Materials: This single-institution cohort study was comprised of 76 pediatric HN-RMS patients treated with definitive chemoradiation from 2000 to 2018. Read More

J Vis Exp 2018 Nov 18(141). Epub 2018 Nov 18.

Department of Cardiology, The Second Xiangya Hospital, Central South University;

Blood collection with enough blood volume is essential in animal experiments. Blood collection from the tail vein of rats is popular and less stressful compared to other more aggressive methods such as retro-orbital plexus sample collection. However, this blood collection method is sometimes limited by an unsatisfactory success rate. Read More

J Craniofac Surg 2018 Nov 30. Epub 2018 Nov 30.

Division of Plastic and Reconstructive Surgery, University of Nebraska Medical Center, Omaha, NE.

Traditional fronto-orbital advancement continues to be a useful operation for correction of craniosynostosis involving the coronal or metopic sutures. Recently, distraction osteogenesis has been used to correct a variety of cranial deformities. Studies have mostly focused on posterior vault distraction due to its simplicity and greater volume gain when compared with anterior vault distraction. Read More

J Craniofac Surg 2018 Nov 30. Epub 2018 Nov 30.

Department of Oculoplastic, Orbital and Lacrimal Surgery, Aichi Medical University Hospital.

A study on immunoglobulin G4-related ophthalmic disease (IgG4-ROD) with destructive changes in periorbital soft tissues was presented. The patient was an 89-year-old-man who developed a left-sided orbital lesion involving the globe, lacrimal gland, and extraocular muscles. A diagnosis of definite IgG4-ROD was made based on clinical and histopathologic findings. Read More

Prog Orthod 2018 Dec 3;19(1):47. Epub 2018 Dec 3.

Head of Orthodontic Division and Chair of the Postgraduate Orthodontic Program, Department of Orthodontics, University of Campania Luigi Vanvitelli, Via L. De Crecchio 6, 80138, Naples, Italy.

Background: Reproducible and descriptive Three-dimensional treatment evaluation can enhance future treatment based on realistic results. So, the purpose of this study was to describe a new method for three-dimensional treatment evaluation showing how to use fully-automated craniofacial superimposition of CBCT records combined with reference system to obtain descriptive and comparable results. This new method was named United Reference Method (URM). Read More

Am J Ophthalmol Case Rep 2019 Mar 14;13:9-12. Epub 2018 Nov 14.

MUHC - McGill University Ocular Pathology Laboratory, 1001 Boul Decarie, Block E, E02.6217, Montreal, QC, H4A 3J1, Canada.

Purpose: Granuloma annulare (GA) is a rare clinical entity that does not classically arise from the peri-orbital area in adults. The purpose of this case report is to present a 69-year-old female with GA of the orbit. As well, the pathological and immunohistochemical features of these tumors will be discussed. Read More

World J Nucl Med 2018 Oct-Dec;17(4):299-301

Department of Ophthalmology and Visual Sciences, Washington University School of Medicine, St. Louis, MO, USA.

Metastasis of breast carcinoma to the orbit is an uncommon entity and carries a poor prognosis. This case report presents false-positive technetium-99m methylene diphosphonate activity in the right orbit of a patient with a history of a primary breast neoplasm. Orbital computed tomography imaging was obtained to further characterize the radiotracer uptake identified on the bone scan and demonstrated diffuse right globe intraocular calcifications secondary to degenerative intraocular changes. Read More

Oman J Ophthalmol 2018 Sep-Dec;11(3):300-302

Ophthalmic Pathology Service, Apollo Health City, Hyderabad, Telangana, India.

Isolated eyelid Rosai-Dorfman disease without orbital disease or systemic involvement is very rare and needs a high degree of suspicion. In this report, we describe a 16-year-old boy who presented with isolated eyelid Rosai-Dorfman disease involving the right upper eyelid. The lesion was treated by surgical debulking followed by intralesional steroid injection for the residual lesion. Read More

Oman J Ophthalmol 2018 Sep-Dec;11(3):297-299

Department of Orbit, Oculoplasty and Ocular Oncology, Giridhar Eye Institute, Kochi, Kerala, India.

Rosai-Dorfman Disease also called as Sinus Histiocytosis with Massive Lymphadenopathy is a rare, benign, idiopathic histiocytic proliferative disorder that occurs predominantly in children and young adults. Orbital involvement can occur in 11% of cases. Isolated lacrimal gland involvement without any local or systemic recurrence is very rare. Read More

Oman J Ophthalmol 2018 Sep-Dec;11(3):288-290

Department of Histopathology, Armed Forces Institute of Pathology, Rawalpindi, Pakistan.

Glial heterotopia is a rare congenital mass that often presents as a unilateral mass lesion in or around the nose. Complete surgical excision is the treatment of choice. However, before any surgical intervention for suspected glial heterotopia, distinction should be made both clinically and radiologically from the pathologically related encephalocele to prevent the risk of cerebrospinal fluid leak and meningitis. Read More

Oman J Ophthalmol 2018 Sep-Dec;11(3):284-287

Department of Ophthalmology, University of Malaya Medical Centre, Kuala Lumpur, Malaysia.

Langerhans cell histiocytosis (LCH) is rarely encountered in ophthalmology practice. It is a spectrum of disorder characterized by accumulation of histiocytes in various tissues. Diagnosis is challenging as it may simulate periorbital hematoma, rhabdomyosarcoma, and neuroblastoma. Read More

J Oral Maxillofac Surg 2018 Nov 5. Epub 2018 Nov 5.

Professor, Department of Oral and Maxillofacial Diseases, Institute of Dentistry, University of Turku and Turku University Hospital, Turku, Finland.

Purpose: Associated injuries (AIs) are hypothesized to be frequent in geriatric zygomatico-orbital (ZMO) fractures. The study aim was to determine the relation between ZMO fractures and AIs in geriatric patients compared with younger adult patients.

Patients And Methods: A retrospective case-and-control study was carried out on geriatric patients at least 65 years of age (n = 93) and younger adult patients 20 to 30 years of age (n = 68) diagnosed with pure unilateral ZMO fractures. Read More

Vet Anaesth Analg 2018 Nov 7. Epub 2018 Nov 7.

Koret School of Veterinary Medicine, The Hebrew University of Jerusalem, Rehovot, Israel. Electronic address:

Objective: Orbital and globe surgeries are commonly performed in companion animals and are considered to cause moderate to severe pain. Regional anesthesia techniques can provide complete sensory blockade, analgesia for painful procedures and improve surgical conditions. The purpose of this review is to summarize local and regional anesthesia techniques for ophthalmic surgery in dogs and cats with emphasis on veterinary publications in the past 12 years. Read More

Arch Soc Esp Oftalmol 2018 Nov 28. Epub 2018 Nov 28.

Departamento de Oftalmología, Escuela de Medicina, Universidad de Montemorelos, Montemorelos, Nuevo León, México; Servicio de Cirugía Plástica Ocular, Vía Lagrimal y Órbita, Departamento de Oftalmología, Instituto de la Visión, Hospital la Carlota, Montemorelos, Nuevo León, México. Electronic address:

ISA Trans 2018 Nov 20. Epub 2018 Nov 20.

State Key Laboratory of Automotive Simulation and Control, Jilin University, Changchun, PR China; Department of Control Science and Engineering, Jilin University, Changchun, PR China. Electronic address:

With the development of the similarity calculation method, the orbital motion of space vehicle can be translated into a sequence of waypoints that reflect position and velocity on the ground. In this paper, a motion control system is proposed to make the mobile robot pass through the desired waypoints for reconstructing the orbital motion. First, the parameterized trajectory optimization method is applied to generate a curvature-continuous trajectory from the waypoints, the position and velocity demands are presented as the equality constraints. Read More

World Neurosurg 2018 Nov 28. Epub 2018 Nov 28.

Joint Department of Medical Imaging, Toronto Western Hospital, University of Toronto, Toronto, Ontario, Canada.

Can J Ophthalmol 2018 Dec 2;53(6):e252-e254. Epub 2018 Apr 2.

University of Chicago, Chicago, Ill. Electronic address:

J Nanosci Nanotechnol 2019 May;19(5):2963-2970

Materials and Physics Division, School of Advanced Sciences, Vellore Institute of Technology (VIT) University, Chennai Campus, Chennai 600127, Tamil Nadu, India.

Pure ZnO and dZnO (doped ZnO) systems of type ZnMO (M = Co, Cu, Fe and Mn) synthesised by co-precipitation method were evaluated for DSSC studies. Tween-80, a non-ionic surfactant which was used during preparation process also acted as binder for coating the nanoparticles on the FTO glass plate. In order to reduce the band gap, transition metal dopants have been incorporated into ZnO so that it changes the photo electrochemical properties. Read More

Rev Sci Instrum 2018 Nov;89(11):114502

MOE Key Laboratory of Fundamental Physical Quantities Measurements, Hubei Key Laboratory of Gravitation and Quantum Physics, School of Physics, Huazhong University of Science and Technology, Wuhan 430074, People's Republic of China.

The ultra-sensitive space electrostatic accelerometers have been successfully employed in the Earth's gravity field recovery missions and the space gravitational experiments. Since the accelerometer output in the measurement bandwidth can be influenced by the orbital high-frequency disturbances due to the second-order nonlinearity effects, the relevant quadratic term must be accurately compensated to guarantee the accuracy of the electrostatic accelerometer. In this paper, three sources of the quadratic term are studied and formulated. Read More

J Phys Chem Lett 2018 Dec 1. Epub 2018 Dec 1.

The many-body Berry phase formula for the macroscopic polarization is approximated by a sum of natural orbital geometric phases with fractional occupation numbers accounting for the dominant correlation effects. This formula accurately reproduces the exact polarization in the Rice-Mele-Hubbard model across the band insulator-Mott insulator transition. A similar formula based on a reduced Berry curvature accurately predicts the interaction-induced quenching of Thouless topological charge pumping. Read More

J Am Chem Soc 2018 Dec 2. Epub 2018 Dec 2.

Molecular complexes based on Prussian Blue Analogues have recently attracted considerable interest for their unique bistable properties combined to ultimately reduced dimensions. Here, we investigate the first dinuclear FeCo complex exhibiting both thermal and photomagnetic bistability in solid state. Through an experimental and theoretical approach combining local techniques - X-ray Absorption Spectroscopy (XAS), X-ray Magnetic Circular Dichroism (XMCD) and Ligand Field Multiplet calculations, we were able to evidence the changes occuring at the atomic scale in the electronic and magnetic properties. Read More

Phys Rev Lett 2018 Nov;121(21):213901

Université de Bordeaux, CNRS, LOMA, UMR 5798, F-33400 Talence, France.

We report on a programmable liquid crystal spatial light modulator enabling independent orbital angular momentum state control on multiple spectral channels. This is done by using electrically controllable "topological pixels" that independently behave as geometric phase micro-optical elements relying on self-engineered liquid crystal defects. These results open interesting opportunities in optical manipulation, sensing, imaging, and communications, as well as information processing. Read More

J Chem Inf Model 2018 Dec 5. Epub 2018 Dec 5.

In modern praxis, a knowledge-driven design of pharmaceutical compounds relies heavily on protein structure data. Nonetheless, quantification of the interaction between protein and ligand is of great importance in the theoretical evaluation of the ability of a pharmaceutical compound to comply with certain expectations. The FMO (fragment molecular orbital) method is handy in this regard. Read More

J Clin Endocrinol Metab 2018 Dec 3. Epub 2018 Dec 3.

Department of Ophthalmology, Shanghai Ninth People's Hospital, Shanghai JiaoTong University School of Medicine, Shanghai.

Context: Unique features of local immunity in thyroid-associated ophthalmopathy (TAO) may affect disease progression.

Objective: To investigate the association between the orbital immune microenvironment and TAO development.

Design/setting/participants: TAO and control orbital connective tissues were collected. Read More

An Acad Bras Cienc 2018 Oct-Dec;90(4):3363-3372

Programa de Pós-Graduação em Engenharia e Ciência de Alimentos, Universidade Federal do Rio Grande/FURG, Laboratório de Micotoxinas e Ciência de Alimentos, Escola de Química e Alimentos/EQA, Av. Itália Km 8, 96203-900 Rio Grande, RS, Brazil.

In several countries halophytes are commercially cultivated in low saline or even irrigated with seawater, as well as with saline aquaculture effluent, like a sea asparagus Sarcocornia ambigua, that show a biotechnological potential for bioactive compounds production. However, their recovery from matrix is sometimes inefficient because the lignocellulosic materials difficult the solvent action when drastic conditions are not applied. The ultrasound-assisted extraction (UAE) was optimized by a central composite rotational design for recovery free phenolic compounds (FPC) from the sea asparagus S. Read More

J Am Chem Soc 2018 Dec 5. Epub 2018 Dec 5.

This paper reports highly efficient coherent tunneling in single-molecule wires of oligo-ferrocenes with one to three Fc units. The Fc units were directly coupled to the electrodes, i.e. Read More

Nanoscale 2018 Dec 5. Epub 2018 Dec 5.

Korea Research Institute of Standards and Science, Daejeon 34113, Republic of Korea. and Department of Nano Science, University of Science and Technology, Daejeon, 34113, Republic of Korea.

Coupling of the electron orbital motion and spin, i.e., spin-orbit coupling (SOC) leads to nontrivial changes in energy-level structures, giving rise to various spectroscopies and applications. Read More

Clin Nucl Med 2018 Dec 3. Epub 2018 Dec 3.

From the Department of Nuclear Medicine, Institut Curie, PSL Research University, Paris, France.

Malignant conjunctival melanoma is a rare tumor. A 46-year-old woman with a history of locally recurrent left conjunctival melanoma was followed by F-FDG PET/CT. Four years after the local recurrence treated by orbital exenteration, the follow-up PET/CT scan showed an incidental intense FDG uptake mass infiltrating the gallbladder associated with a low uptake of an infracentimetric pulmonary nodule. Read More

Ann Plast Surg 2018 Dec 3. Epub 2018 Dec 3.

Background And Purpose: Extensive orbital floor and medial wall fractures compared with isolated orbital wall fractures are more likely to require surgical correction because of a higher possibility of complications like diplopia, enophthalmos, or numbness. The unique and complex contours of the orbital anatomy limit the intraoperative view of the intraorbital anatomy, and complex orbital fractures involving the buttress of the transition zone area all make orbital reconstruction surgery more challenging. The aim of this study was to describe our experience with surgical approaches using navigation- and endoscope-assisted guidance for extensive orbital floor and medial wall fracture reconstruction. Read More

Orbit 2018 Dec 5:1-4. Epub 2018 Dec 5.

a Oculoplastic, Facial Cosmetic, and Orbital Surgery, Department of Ophthalmology and Visual Sciences , University of Wisconsin School of Medicine and Public Health , Madison , Wisconsin , United States.

A 59-year-old Caucasian woman with past medical history significant for Natural Killer (NK)/T-cell lymphoma of the right nasal septum in remission for nine months presented after surveillance PET-CT imaging revealed increased metabolic activity in the right nasolacrimal duct. She also reported ipsilateral epiphora starting around this time. The lacrimal sac and nasolacrimal ductal mucosa were biopsied via an external approach. Read More

Chemistry 2018 Dec 5. Epub 2018 Dec 5.

Kyoto University, Institute for Chemical Research, Gokasyou, 611-0011, Uji, Kyoto, JAPAN.

We have studied the resioselectivity in the Diels-Alder reaction of an unsymmetrical open-cage C60 derivative with anthracene. By using an encapsulated H2 molecule as a magnetic probe, we successfully evaluated the product population in detail, indicating the formation of ca. 10 compounds as major components. Read More

Acta Crystallogr C Struct Chem 2018 Dec 13;74(Pt 12):1610-1621. Epub 2018 Nov 13.

Dipartimento di Scienze Chimiche e Farmaceutiche and Centro di Strutturistica Diffrattometrica, Università di Ferrara, 44121 Ferrara, Italy.

The crystal structures of N,N'-(cyclohexane-1,4-diyl)bis(O,O'-diphenylphosphoramide), CHNOP or (CHO)P(O)(1-NH)(CH)(4-NH)P(O)(OCH), (I), and N,N'-(1,4-phenylene)bis(O,O'-dimethylthiophosphoramide), CHNOPS or (CHO)P(S)(1-NH)(CH)(4-NH)P(S)(OCH), (II), have been investigated. In the structure of (I), with an (O)(N)P(O) skeleton, two symmetry-independent phosphoramide molecules are linked through N-H.. Read More

J Comput Chem 2018 Dec;39(32):2690-2696

Department of Chemistry and Pharmaceutical Sciences and Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands.

Principles are presented for the design of functional near-infrared (NIR) organic dye molecules composed of simple donor (D), spacer (π), and acceptor (A) building blocks in a D-π-A fashion. Quantitative Kohn-Sham molecular orbital analysis enables accurate fine-tuning of the electronic properties of the π-conjugated aromatic cores by effecting their size, including silaaromatics, adding donor and acceptor substituents, and manipulating the D-π-A torsional angle. The trends in HOMO-LUMO gaps of the model dyes correlate with the excitation energies computed with time-dependent density functional theory at CAMY-B3LYP. Read More

Laryngoscope 2018 Dec 4. Epub 2018 Dec 4.

Department of Otolaryngology-Head and Neck Surgery, Stanford, California.

Objectives/hypothesis: Inverted papillomas (IPs) are benign tumors of the sinonasal tract with a malignant transformation potential. Predicting the transformation propensity of IPs and corresponding risk factors has long been a challenge. In this study, we aimed to use radiographic findings on magnetic resonance imaging (MRI) and computed tomography (CT) to help differentiate IP from IP-transformed squamous cell carcinomas (IP-SCC). Read More