Thông tin nhà nghiên cứu KH&CN

A theoretical study of the first-row transition metal doped germanium clusters Ge14M

Geometries, Electronic Structures, and Energetic Parameters of the first-row transition metal doped aluminum clusters Al16M

A computational study of buckyballs as potential inhibitors of BACE1 in Alzheimer’s treatment

Effects of Si4+/Al3+ molar concentration ratio on the self-reduction process of Yb3+ to Yb2+ ions and optical properties of Bin+/Ybm+, Bin+/Er3+ and Bin+/Er3+/Ybm+ (n, m = 3, 2) co-doped magnesium aluminum silicate glass

Evaluation of Free Radical Scavenging Ability of Triazole-3-Thiol: A Combination of Experimental and Theoretical Approaches

The effect of Al3+ ions on the self-reduction process of Yb3+ to Yb2+ ions and optical properties of Nd3+/Ybn+ (n = 3, 2) co-doped transparent silicate glass-ceramics containing Ba2LaF7 nanocrystals and Ag nanoparticles

PTB7‑based Organic Photodiodes: Compatibility of OXCBA as an Electron Acceptor

Formation of pyramidal structures through mixing gold and platinum atoms: the AuxPty2+ clusters with x + y = 10

The effect of MnCO3 on the gain coefficient for the 4I13/2 → 4I15/2 transition of Er3+ ions and nearinfrared emission bandwidth flatness of Er3+/Tm3+/Yb3+ co-doped barium zinc silicate glasses

Revisiting Conventional Noncovalent Interactions Towards a Complete Understanding: from Tetrel to Pnicogen, Chalcogen, and Halogen Bond

Effect of hydroxyl position on antioxidant ability of hydroxycoumarin derivatives: A theoretical investigation

Exploring hydrogen adsorption on nanocluster systems: Insights from DFT calculations of Au9M2+ (M = Sc-Ni)

Phonon Sideband and Intensity Parameter Analysis of Eu3+/Tb3+‑Doped Zinc Sodium Borotellurite Glasses for Multicolor Emission

Optical band gaps and spectroscopy properties of Bim+/Eun+/Yb3+ co-doped (m = 0, 2, 3, and n = 2, 3) zinc calcium silicate glasses

Upgrading nirmatrelvir to inhibit SARS-CoV-2 Mpro via DeepFrag and free energy calculations

Designing Potential Inhibitors of SARS-CoV-2 Mpro UsingDeep Learning and Steered Molecular Dynamic Simulations

Calculation of binding affinity of JAK1 inhibitors via accurately computational estimation

Unbinding ligands from SARS-CoV-2 Mpro via umbrella sampling simulations

Density Functional Study of Size-Dependent Hydrogen Adsorption on AgnCr (n = 1−12) Clusters

Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations

Effect of silver nanowires on the performance of VTP:PC71BM organic photodiodes

First-row transition metal doped germanium clusters Ge16M: some remarkable superhalogens

DFT investigation of Au9M2+ nanoclusters (M = Sc-Ni): The magnetic superatomic behavior of Au9Cr2+

In silico screening of potential β‑secretase (BACE1) inhibitors from VIETHERB database

Improving ligand-ranking of AutoDock Vina by changing the empirical parameters

Unbinding ligands from SARS-CoV-2 Mpro via umbrella sampling simulations

The binary aluminum scandium clusters AlxScy with x + y = 13: when is the icosahedron retained?

Searching and designing potential inhibitors for SARS-CoV-2 Mpro from natural sources using atomistic and deep-learning calculations

Marine derivatives prevent wMUS81 in silico studies

Systematic Investigation of the Structure, Stability, and Spin Magnetic Moment of CrMn Clusters (M = Cu, Ag, Au, and n = 2–20) by DFT Calculations

Potential inhibitors for SARS-CoV-2 Mpro from marine compounds

Mechanistic and kinetic studies of the radical scavenging activity of natural abietanes: A theoretical insight

Computational estimation of potential inhibitors from known drugs against the main protease of SARS-CoV-2

Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro

The radical scavenging activity of abietane diterpenoids: Theoretical insights

Binding of inhibitors to the monomeric and dimeric SARS-CoV-2 Mpro

A theoretical design of bipolar host materials for blue phosphorescent OLED

Substitution effects on the antiradical activity of hydralazine: a DFT analysis

Interaction of carbon monoxide with doped metal clusters

A thermodynamic and kinetic study of the antioxidant activity of natural hydroanthraquinones

A remarkable mixture of germanium with phosphorus and arsenic atoms making stable pentagonal hetero-prisms [M@Ge5E5]+, E = P, As and M = Fe, Ru, Os

The antioxidant activity of natural diterpenes: theoretical insights

The radical scavenging activity of natural ramalin: A mechanistic and kinetic study

Structure, stability, absorption spectra and aromaticity of the singly and doubly silicon doped aluminum clusters AlnSim0/+ with n = 3–16 and m = 1, 2

Effects of single and double nickel doping on boron clusters: stabilization of tubular structures in BnNim, n = 2–22, m = 1, 2

Geometry and bonding of small binary boron-aluminum clusters BnAln(n = 1–7): Electron donation and interlocking aromaticity

Conjugated polymers: A systematic investigation of their electronic and geometric properties using density functional theory and semi-empirical methods

Ultimate Manipulation of Magnetic Moments in the Golden Tetrahedron Au20 with a Substitutional 3d Impurity

Absorption of some small silver clusters: DFT and CASPT2 calculations

Thermochemical parameters of some small pure and doped silicon clusters

Influence of various force fields in estimating the binding affinity of acetylcholinesterase inhibitors using fast pulling of ligand scheme

B3@Si12+: strong stabilizing effects of a triatomic cyclic boron unit on tubular silicon clusters

Au19M (M=Cr, Mn, and Fe) as magnetic copies of the golden pyramid

Evaluation of the absolute affinity of neuraminidase inhibitor using steered molecular dynamics simulations

A DFT investigation on geometry and chemical bonding of isoelectronicSi8N6V-, Si8N6Cr, and Si8N6Mn+ clusters

EGCG inhibits the oligomerization of amyloid beta (16-22) hexamer: Theoretical studies

Structural evolution and bonding of phosphorus-doped silicon clusters SinPm-/0/+ with n = 1–10, m = 1, 2

Effects of Charge Transfer on the Adsorption of CO on Small Molybdenum-Doped Platinum Clusters

A Systematic Investigation on CrCun Clusters with n = 9−16: Noble Gas and Tunable Magnetic Property

Structure Dependent Magnetic Coupling in Cobalt-Doped Silicon Clusters

Theoretical Study of the SinMgm Clusters and Their Cations: Toward Silicon Nanowires with Magnesium Linkers

Stability and bonding of the multiply coordinated bimetallic boron cycles: B8M2-
, B7NM2 and B6C2M2 with M = Sc and Ti

Structure, magnetism, and dissociation energy of small bimetallic cobalt-chromium oxide cluster cations: A density-functional-theory study

Mn2@Si15: TheSmallest Triple Ring Tubular Silicon Cluster

Fullerene-like boron clusters stabilized by endohedrally doped iron atom: BnFe with n = 14, 16, 18 and 20

Bonding and Singlet–Triplet Gap of Silicon Trimer: Effects of Protonation and Attachment of Alkali Metal Cations

Structural similarity between boron oxide Bn(BO)n2– and boron hydride BnHn2– dianions (n=4-12)

A particle on a hollow cylinder: the triple ring tubular cluster B27+

The Boron Conundrum: Bonding in the Bowl B30 and B36, Fullerene B40 and Triple Ring B42 Clusters

Ring currents in silicon tetramer (Si4, Si42+) and planar tetracoordinate carbon doped cluster Si4C2+: σ versus π aromaticity

Influence of Cr doping on the stability and structure of small cobalt oxide clusters

Structure assignment, electronic properties, and magnetism quenching of endohedrally doped neutral silicon clusters, SinCo (n = 10 – 12)

Planar tetracoordinate carbon stabilized by heavier congener cages: The Si9C and Ge9C clusters

Heat of formation and thermochemical parameters of silole

Heats of formation and thermochemical parameters of small silicon clusters and their ions, Sin +/0/- with n = 2–13

Structure, Thermochemical Properties and Growth Sequence of Aluminum Doped Silicon Clusters SinAlm (n=1–11, m=1–2) and their Anions

Thermochemical Parameters and Growth Mechanism of the Boron-Doped Silicon Clusters, SinBq with n = 1−10 and q = −1, 0, +1

The Boron conundrum: the case of cationic clusters Bn+ with n = 2 - 20

Ionization energies and structures of lithium doped silicon clusters

Structure of boron clusters revisited, Bn with n = 14–20

Evolution of structures and stabilities of zinc-doped tin clusters Sn n Zn, n=1–12. Three-dimensional aromaticity of the magic clusters Sn10Zn and Sn12Zn

Singly and doubly lithium doped silicon clusters: Geometrical and electronic structures and ionization energies

Thiết kế vật liệu nano từ các cluster trộn SinMm

Nghiên cứu về cấu trúc hình học, cấu trúc điện tử, thông số năng lượng và tính chất vật lý các hệ nguyên tử nhôm dưới kích thước nano được pha tạp bởi nhiều kim loại chuyển tiếp

Cấu trúc, liên kết hóa học và tiềm năng ứng dụng của cụm nguyên tử Boron được pha tạp bởi kim loại chuyển tiếp

Nghiên cứu ảnh hưởng của đột biến vùng lõi kỵ nước trên cấu trúc của các tiền sợi Aβ sử dụng mô phỏng đông học phân tử trao đổi mô hình

Cluster boron pha tạp nhiều kim loại chuyển tiếp: Cấu trúc, liên kết và ứng dụng

Nghiên cứu lý thuyết về các chuỗi lắp ghép từ các cluster silic pha tạp

Ảnh hưởng của kích thước và thành phần lên độ ổn định, cấu trúc, và từ tính của hệ nano-clusters kim loại chuyển tiếp nhị nguyên

Nghiên cứu lý thuyết liên kết hiđro chuyển dời xanh C-H...O, tương tác axit-bazơ Lewis và tương quan của chúng đến khả năng hòa tan của một số hợp chất hữu cơ trong CO2

Nghiên cứu lý thuyết về các hệ cluster silic hai cấu tử từ kích thước nhỏ cho đến cấu trúc nano.