Siddharth Dasgupta - Related publications

Affiliations: 
Amgen Inc., Thousand Oaks, CA, United States 
Area:
biophysical spectroscopy, computational chemistry, drug design, high energy density materials, reactive force fields, molecular dynamics
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Huang X, Domcke W. Ab Initio Nonadiabatic Surface-Hopping Trajectory Simulations of Photocatalytic Water Oxidation and Hydrogen Evolution with the Heptazine Chromophore. The Journal of Physical Chemistry. A. PMID 34748705 DOI: 10.1021/acs.jpca.1c08291   
2021 Khan SN, Miliordos E. Electronic Structure of RhO, Its Ammoniated Complexes (NH)RhO, and Mechanistic Exploration of CH Activation by Them. Inorganic Chemistry. PMID 34637614 DOI: 10.1021/acs.inorgchem.1c01447   
2021 Toda MJ, Lodowski P, Mamun AA, Kozlowski PM. Electronic and photolytic properties of hydridocobalamin. Journal of Photochemistry and Photobiology. B, Biology. 224: 112295. PMID 34548209 DOI: 10.1016/j.jphotobiol.2021.112295   
2021 Baweja S, Chowdhury PR, Maity S. Excited state hydrogen atom transfer pathways in 2,7-diazaindole - S (S = HO and NH) clusters. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 265: 120386. PMID 34560582 DOI: 10.1016/j.saa.2021.120386   
2021 Wang J, Fang WH, Qu LB, Shen L, Maseras F, Chen X. An Expanded SET Model Associated with the Functional Hindrance Dominates the Amide-Directed Distal sp C-H Functionalization. Journal of the American Chemical Society. PMID 34761900 DOI: 10.1021/jacs.1c07983   
2021 Koyambo-Konzapa SJ, Mbesse Kongbonga GY, R P, Ramlina Vamhindi BSD, Nsangou M, Franklin Benial AM. Spectroscopic, quantum chemical, molecular docking and molecular dynamics investigations of hydroxylic indole-3-pyruvic acid: a potent candidate for nonlinear optical applications and Alzheimer's drug. Journal of Biomolecular Structure & Dynamics. 1-14. PMID 34263703 DOI: 10.1080/07391102.2021.1947380   
2021 Baudhuin MA, Boopalachandran P, Rajan S, Leopold DG. A Study of NbMo and NbMo by Anion Photoelectron Spectroscopy. The Journal of Physical Chemistry. A. PMID 34723518 DOI: 10.1021/acs.jpca.1c07669   
2021 Blitz MA, Pilling MJ, Robertson SH, Seakins PW, Speak TH. Global Master Equation Analysis of Rate Data for the Reaction CH + H ⇄ CH: ΔCH. The Journal of Physical Chemistry. A. 125: 9548-9565. PMID 34704447 DOI: 10.1021/acs.jpca.1c05911   
2021 Patkar D, Ahirwar MB, Gadre SR, Deshmukh MM. Unusually Large Hydrogen-Bond Cooperativity in Hydrogen Fluoride Clusters, (HF), = 3 to 8, Revealed by the Molecular Tailoring Approach. The Journal of Physical Chemistry. A. 125: 8836-8845. PMID 34612647 DOI: 10.1021/acs.jpca.1c06478   
2021 Shachar A, Kallos I, de Vries MS, Bar I. Revealing the Structure and Noncovalent Interactions of Isolated Molecules by Laser-Desorption/Ionization-Loss Stimulated Raman Spectroscopy and Quantum Calculations. The Journal of Physical Chemistry Letters. 11273-11279. PMID 34767362 DOI: 10.1021/acs.jpclett.1c03336   
2021 Saunders LK, Pallipurath AR, Gutmann MJ, Nowell H, Zhang N, Allan DR. A quantum crystallographic approach to short hydrogen bonds. Crystengcomm. 23: 6180-6190. PMID 34588923 DOI: 10.1039/d1ce00355k   
2021 Wu Y, Yu P, Xia D, Li W, Zhao J, Wang J. Ultrafast Structure and Vibrational Dynamics of a Cyano-Containing Non-Fullerene Acceptor for Organic Solar Cells Revealed by Two-Dimensional Infrared Spectroscopy. The Journal of Physical Chemistry. B. 125: 11987-11995. PMID 34672586 DOI: 10.1021/acs.jpcb.1c04758   
2021 Moreno-Fuquen R, Arango-Daraviña K, Kennedy AR. Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of N-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia. Acta Crystallographica. Section C, Structural Chemistry. 77: 621-632. PMID 34607985 DOI: 10.1107/S2053229621009487   
2021 Chen L, Fournier JA. Probing Hydrogen-Bonding Interactions within Phenol-Benzimidazole Proton-Coupled Electron Transfer Model Complexes with Cryogenic Ion Vibrational Spectroscopy. The Journal of Physical Chemistry. A. PMID 34652915 DOI: 10.1021/acs.jpca.1c05879   
2021 Barone V, Li X, Spada L, Alessandrini S, Zheng Y, Lengsfeld KG, Grabow JU, Feng G, Puzzarini C. Stacked but not Stuck: Unveiling the Role of π → π* Interactions with the Help of the Benzofuran-Formaldehyde Complex. Angewandte Chemie (International Ed. in English). PMID 34697878 DOI: 10.1002/anie.202113737   
2021 Marble CB, Xu X, Petrov GI, Wang D, Yakovlev VV. New insights into a hydrogen bond: hyper-Raman spectroscopy of DMSO-water solution. Physical Chemistry Chemical Physics : Pccp. 23: 24047-24051. PMID 34665187 DOI: 10.1039/d1cp02387j   
2021 Cho KH, Rhee YM. Computational elucidations on the role of vibrations in energy transfer processes of photosynthetic complexes. Physical Chemistry Chemical Physics : Pccp. PMID 34842245 DOI: 10.1039/d1cp04615b   
2021 Lai KF, Salumbides EJ, Ubachs W, Beyer M. Shape Resonances in H_{2} as Photolysis Reaction Intermediates. Physical Review Letters. 127: 183001. PMID 34767422 DOI: 10.1103/PhysRevLett.127.183001   
2021 Dang H, Wang G, Yu C, Ning X, Zhang J, Zhang N, Gao Y, Xu R, Wang C. Study on Chemical Bond Dissociation and the Removal of Oxygen-Containing Functional Groups of Low-Rank Coal during Hydrothermal Carbonization: DFT Calculations. Acs Omega. 6: 25772-25781. PMID 34632233 DOI: 10.1021/acsomega.1c03866   
2021 Ess DH. Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions. Accounts of Chemical Research. PMID 34761673 DOI: 10.1021/acs.accounts.1c00575   
2021 Lu D, Chen J, Guo H, Li J. Vibrational energy pooling collisions between asymmetric stretching excited CO: a quasi-classical trajectory study on an accurate full-dimensional potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 34671798 DOI: 10.1039/d1cp03687d   
2021 Varga Z, Truhlar DG. Potential energy surface for high-energy N + N collisions. Physical Chemistry Chemical Physics : Pccp. PMID 34787127 DOI: 10.1039/d1cp04373k   
2021 Alkorta I, Elguero J, Del Bene JE. Perturbing the O-HO Hydrogen Bond in 1-oxo-3-hydroxy-2-propene. Molecules (Basel, Switzerland). 26. PMID 34064185 DOI: 10.3390/molecules26113086   
2021 Hao J, Yang Y. Theoretical Investigation of the Excited-State Dynamics Mechanism of the Asymmetric Two-Way Proton Transfer Molecule BTHMB. The Journal of Physical Chemistry. A. PMID 34846887 DOI: 10.1021/acs.jpca.1c05530   
2021 Bary G, Ghani L, Jamil MI, Arslan M, Ahmed W, Ahmad A, Sajid M, Ahmad R, Huang D. Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory. Scientific Reports. 11: 19683. PMID 34608168 DOI: 10.1038/s41598-021-97662-0   
2021 Pei G, Shu CC, Li M, Sun ZM, Yang T. Electronic structures and properties of dianionic pentacarbonyls [TM(CO)] (TM = Cr, Mo, W). Physical Chemistry Chemical Physics : Pccp. 23: 18640-18646. PMID 34612401 DOI: 10.1039/d1cp01592c   
2021 Zhao ZY, Wang GL, Chen XD, Qi CB, Sun XL. Quantum chemical study of reaction mechanism between plutonium and nitrogen. Journal of Molecular Modeling. 27: 363. PMID 34825997 DOI: 10.1007/s00894-021-04983-y   
2021 Zhang S, Zeng X, Bai H, Zhang C, Shao T. Optical emission spectroscopy measurement of plasma parameters in a nanosecond pulsed spark discharge for CO/CH dry reforming. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 120590. PMID 34824005 DOI: 10.1016/j.saa.2021.120590   
2021 Kumar A, DeGregorio N, Iyengar SS. Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions. Journal of Chemical Theory and Computation. PMID 34623129 DOI: 10.1021/acs.jctc.1c00065   
2021 Pirlot P, Kalugina YN, Ramachandran R, Raffy G, Dagdigian PJ, Lique F. Collisional excitation of NH by H: Potential energy surface and scattering calculations. The Journal of Chemical Physics. 155: 134303. PMID 34624970 DOI: 10.1063/5.0066161   
2021 Patmanidis I, Alessandri R, de Vries AH, Marrink SJ. Comparing Dimerization Free Energies and Binding Modes of Small Aromatic Molecules with Different Force Fields. Molecules (Basel, Switzerland). 26. PMID 34641613 DOI: 10.3390/molecules26196069   
2021 Sun G, Zheng X, Xu K, Song Y, Zhang J. Photodissociation Dynamics of Vinoxy Radical via the B̃A″ State: The H + CHCO Product Channel. The Journal of Physical Chemistry. A. PMID 34607427 DOI: 10.1021/acs.jpca.1c07099   
2021 Pan M, Xiang H, Li Y, Song H. Study on the kinetics and dynamics of the H + NH reaction on a high-level ab initio potential energy surface. Physical Chemistry Chemical Physics : Pccp. 23: 17848-17855. PMID 34612274 DOI: 10.1039/d1cp02423j   
2021 Yan J, Wilson RW, Buck JT, Grills DC, Reinheimer EW, Mani T. IR linewidth and intensity amplifications of nitrile vibrations report nuclear-electronic couplings and associated structural heterogeneity in radical anions. Chemical Science. 12: 12107-12117. PMID 34667576 DOI: 10.1039/d1sc03455c   
2021 Warburton RE, Mayer JM, Hammes-Schiffer S. Proton-Coupled Defects Impact O-H Bond Dissociation Free Energies on Metal Oxide Surfaces. The Journal of Physical Chemistry Letters. 12: 9761-9767. PMID 34595925 DOI: 10.1021/acs.jpclett.1c02837   
2021 Lemke KH. Structure and solvation dynamics of the hydroxide ion in ice-like water clusters: a CCSD(T) and car-parrinello molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 23: 18990-18998. PMID 34612437 DOI: 10.1039/d1cp02524d   
2021 Pershin AA, Torbin AP, Mikheyev PA, Kaiser RI, Mebel AM, Azyazov VN. Ozone destruction due to the recombination of oxygen atoms. The Journal of Chemical Physics. 155: 164307. PMID 34717353 DOI: 10.1063/5.0064361   
2021 Pradhan AK, Shyam A, Mondal P. Quantum Chemical Investigations on the Hydrolysis of Gold(III)-Based Anticancer Drugs and Their Interaction with Amino Acid Residues. Acs Omega. 6: 28084-28097. PMID 34723008 DOI: 10.1021/acsomega.1c04168   
2021 Duong LV, Si NT, Hung NP, Nguyen MT. The binary boron lithium clusters BLi with = 1-14: in search for hydrogen storage materials. Physical Chemistry Chemical Physics : Pccp. PMID 34723314 DOI: 10.1039/d1cp03682c   
2021 Qin X, Vegge T, Hansen HA. CO activation at Au(110)-water interfaces: An ab initio molecular dynamics study. The Journal of Chemical Physics. 155: 134703. PMID 34624986 DOI: 10.1063/5.0066196   
2021 Yang M, Schatz GC. Quasiclassical Trajectory Study of the O(P) + CO(Σ) Reaction at Hyperthermal Energies. The Journal of Physical Chemistry. A. 125: 8626-8634. PMID 34585571 DOI: 10.1021/acs.jpca.1c05836   
2021 Ceselin G, Barone V, Tasinato N. Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry. Journal of Chemical Theory and Computation. 17: 7290-7311. PMID 34666488 DOI: 10.1021/acs.jctc.1c00788   
2021 Laamiri K, Garcia GA, Nahon L, Ben Houria A, Feifel R, Hochlaf M. Threshold photoelectron spectroscopy of 9-methyladenine: theory and experiment. Physical Chemistry Chemical Physics : Pccp. PMID 34676858 DOI: 10.1039/d1cp03729c   
2021 Cao X, Xing L, Wang Y, Wang S, Sun C, Men Z. Determination of temperature-dependent Fermi resonance in acetonitrile-water binary solution by two-dimensional correlation Raman spectroscopy. The Journal of Chemical Physics. 155: 124302. PMID 34598585 DOI: 10.1063/5.0060969   
2021 Thomas DA, Taccone M, Ober K, Mucha E, Meijer G, von Helden G. Helium Nanodroplet Infrared Action Spectroscopy of the Proton-Bound Dimer of Hydrogen Sulfate and Formate: Examining Nuclear Quantum Effects. The Journal of Physical Chemistry. A. PMID 34652165 DOI: 10.1021/acs.jpca.1c05705   
2021 Petelski AN, Pamies SC, Sosa GL. How procyanidin C1 sticks to collagen: The role of proline rings. Biophysical Chemistry. 276: 106627. PMID 34089979 DOI: 10.1016/j.bpc.2021.106627   
2021 Stanton SA, Du JJ, Lai F, Stanton G, Hawkins BA, Ong JA, Groundwater PW, Platts JA, Hibbs DE. Understanding Hygroscopicity of Theophylline a Novel Cocrystal Polymorph: A Charge Density Study. The Journal of Physical Chemistry. A. PMID 34731566 DOI: 10.1021/acs.jpca.0c09536   
2021 Stanton SA, Du JJ, Lai F, Stanton G, Hawkins BA, Ong JA, Groundwater PW, Platts JA, Hibbs DE. Understanding Hygroscopicity of Theophylline a Novel Cocrystal Polymorph: A Charge Density Study. The Journal of Physical Chemistry. A. PMID 34731566 DOI: 10.1021/acs.jpca.0c09536   
2021 Lu J, Lu QH, Li XJ. Quantum chemistry calculations of the growth patterns, simulated photoelectron spectra, and electronic properties of LaASi (A = Sc, Y, La; ≤ 10) compounds and their anions. Physical Chemistry Chemical Physics : Pccp. PMID 34755155 DOI: 10.1039/d1cp03767f   
2021 Donon J, Habka S, Very T, Charnay-Pouget F, Mons M, Aitken DJ, Brenner V, Gloaguen E. Ion Pair Supramolecular Structure Identified by ATR-FTIR Spectroscopy and Simulations in Explicit Solvent*. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34637180 DOI: 10.1002/cphc.202100565