skill

DFT calculations

Nelyubina Yulia
🤝
DSc in Chemistry
INEOS RAS
INEOS RAS
MIPT
MIPT
BMSTU
BMSTU
469 publications,  6 044 citations
h-index: 34
Skills
Single crystal X-Ray Diffraction
Powder X-ray diffraction (PXRD)
DFT calculations
Ab initio calculations
Precision X-ray diffraction studies
In situ crystallography
Various crystallization methods
Sorokin Pavel
🥼 🤝
DSc in Physics and Mathematics, Associate Professor
MISiS
MISiS
184 publications,  6 749 citations
h-index: 36
Skills
Maintenance of technical documentation
Quantum molecular dynamics
Quantum Chemistry
Molecular dynamics and quantum chemical calculations
Theory of Quantum Mechanics/Molecular Mechanics (KM/MM)
Hartree - Foca (HF)
Maltlab
DFT calculations
CorelDraw
Research Management
VASP
Ab initio calculations
LAMMPS
Web of Science
Condensed matter theory
English
Editing scientific articles
Molecular dynamics
Quantum Espresso
SIESTA
Sobolev Alexey
PhD in Chemistry, Associate Professor
MSU
MSU
138 publications,  1 291 citations
h-index: 18
Skills
Mossbauer spectroscopy
Delphi
OriginLab
DFT calculations
Korchagin Denis
PhD in Chemistry
FRC PCP MC RAS
FRC PCP MC RAS
131 publications,  1 154 citations
h-index: 18
Skills
Single crystal X-Ray Diffraction
DFT calculations
CASSCF calculations
Goloveshkin Alexander
🥼 🤝
PhD in Chemistry
INEOS RAS
INEOS RAS
125 publications,  1 454 citations
h-index: 20
Skills
Single crystal X-Ray Diffraction
Powder X-ray diffraction (PXRD)
DFT calculations
Synthesis of electrocatalysts
Electrochemistry
Katin Konstantin
🥼
DSc in Physics and Mathematics, Associate Professor
NRNU MEPhI
NRNU MEPhI
117 publications,  1 386 citations
h-index: 22
Skills
Molecular dynamics and quantum chemical calculations
Python
Fortran
DFT calculations
LAMMPS
GAMESS
Quantum Espresso
TeraChem
Perekalin Dmitry
🥼
DSc in Chemistry
INEOS RAS
INEOS RAS
108 publications,  1 624 citations
h-index: 22
Skills
Catalysis
DFT calculations
Synthesis
Kvashnin Dmitry
🥼
DSc in Physics and Mathematics, Associate Professor
MIPT
MIPT
IBCP RAS
IBCP RAS
Pirogov RNRMU
Pirogov RNRMU
96 publications,  3 885 citations
h-index: 21
Skills
Quantum Chemistry
Hartree - Foca (HF)
Bash
Matlab
DFT calculations
Linux
VASP
Ab initio calculations
LAMMPS
Quantum Espresso
SIESTA
Reading a course of lectures
RESEARCH
Organization of conferences
Birin Kirill
🥼 🤝
DSc in Chemistry
IPCE RAS
IPCE RAS
RTU MIREA
RTU MIREA
86 publications,  928 citations
h-index: 17
Skills
Organic Synthesis
NMR spectroscopy
MALDI mass spectroscopy
Inorganic synthesis
DFT calculations
Chromatography
Organic synthesis of biologically active compounds
Synthesis
Oreshonkov Aleksandr
🤝
PhD in Physics and Mathematics
KIP SB RAS
KIP SB RAS
83 publications,  1 882 citations
h-index: 22
Skills
IR spectroscopy
Raman spectroscopy
DFT calculations
Structural phase transitions
Ksenofontov Alexander
🥼 🤝
PhD in Chemistry
ISC RAS
ISC RAS
81 publications,  702 citations
h-index: 15
Skills
Quantum Chemistry
UV-vis absorption spectroscopy
Deep Learning
OriginLab
Fluorescence spectroscopy
DFT calculations
Potapov Andrei
🥼 🤝
DSc in Chemistry, Associate Professor
NIIC SB RAS
NIIC SB RAS
NSU
NSU
79 publications,  921 citations
h-index: 16
Skills
DFT calculations
Luminescence spectroscopy
Vasenko Andrey
🥼 🤝
PhD in Physics and Mathematics
NRU HSE
NRU HSE
LPI RAS
LPI RAS
78 publications,  1 262 citations
h-index: 22
Skills
Quantum molecular dynamics
DFT calculations
VASP
Ab initio calculations
Quantum Espresso
Superconductivity theory
Quasiclassics
Keldysh Green's functions
NAMD
Ginzburg-Landau theory
Medvedev Alexander
PhD in Chemistry
IGIC RAS
IGIC RAS
75 publications,  1 986 citations
h-index: 22
Skills
Raman spectroscopy
Powder X-ray diffraction (PXRD)
Scanning electron microscopy (SEM)
UV-vis absorption spectroscopy
DFT calculations
FTIR
CRYSTAL
Gaussian 16
X-ray Diffractometry
TGA/DSC
Molecular Dynamics calculation
ORCA
Bratashov Daniil
🥼
PhD in Physics and Mathematics
SSU
SSU
74 publications,  976 citations
h-index: 17
Skills
Atomic force microscopy (AFM)
Raman spectroscopy
Machine Learning
Flow Cytometry
Matplotlib
DFT calculations
Linux
Makarenko Sergey
🥼 🤝
DSc in Chemistry, Associate Professor
Herzen University
Herzen University
74 publications,  288 citations
h-index: 8
Skills
IR spectroscopy
Organic Synthesis
NMR spectroscopy
DFT calculations
Electronic spectroscopy
(Q)SAR
Synthesis of heterocycles
Synthesis of nitro compounds
Shorikov Alexey
PhD in Physics and Mathematics
IMP UB RAS
IMP UB RAS
UrFU
UrFU
70 publications,  1 080 citations
h-index: 18
Skills
Molecular dynamics and quantum chemical calculations
C
Python
Fortran
DFT calculations
Ab initio calculations
DMFT calculations
Grabovskiy Stanislav
🤝
PhD in Chemistry, Associate Professor
UIC UFRC RAS
68 publications,  306 citations
h-index: 11
Skills
Gas chromatography
UV-vis absorption spectroscopy
NMR spectroscopy
DFT calculations
FTIR